smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(S(=O)(=O)n2ccc([C@@]3(CCl)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)cc1	587842362	UUBUYPSSBVEZMS-OYHNWAKOSA-N	511.844	4.952	50	1	KJGF	
CCCC[C@@H](OC(=O)CCl)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)OCCO[N+](=O)[O-])cc1OC	653725344	FHERFRHIGJVTAM-ZOXUKVPXSA-N	549.960	4.692	50	1	KJGF	
CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)[C@@]1(CCl)c2ccccc2CCN1[C@@H](C#N)c1ccccc1)C(C)C	963200259	DDAQHXRKLBPVON-NDOYXYMUSA-N	962.730	4.635	50	1	KJGF	
CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3cc4oc(-c5ccc(OC)cc5OC)cc(=O)c4c(O)c32)c2cc(Cl)ccc21	1857589286	QOTSXDFROLEOLM-PMERELPUSA-N	571.973	4.575	50	1	KJGF	
CC1=C(CCOC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)C(=O)C(C(C)C)=CC1=O	1857749380	LSKKQIGYCOBRFF-JLSSCXEXSA-N	574.667	4.502	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCc2c(cc[nH]c2=N)-c2cc(cc(N)n2)CC[C@@H]2O[C@]2(CCCO)C(=O)O[C@H]1C3	2356650339	AXZSVODTZNWWPW-TUQXZJKUSA-N	706.843	4.692	50	1	KJGF	
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O	150560842	DQAYLDZTKBLPGF-NJZAESGASA-N	875.895	4.865	50	1	KJGF	
CS/C(Nc1ccccc1)=C(/C#N)C(=O)N1N=C(O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	45319010	IEOGXJBYZJCOMK-WUKVJXRPSA-N	506.587	4.960	50	1	KJGF	
COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3\C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4/C=C\2C)C3=O)C[C@]1(C)[N+](=O)[O-]	299818299	UOIOMGXOFWIIRU-PXYJGRGJSA-N	824.921	4.778	50	1	KJGF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)[C@H]2Br	587369781	ORMZIOKVZFFUDM-LRKVKOPXSA-N	539.419	4.717	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1[C@H]3C(=O)[C@H](Br)[C@@H]4[C@H]3C[C@@H]1[C@H]4[C@H]2Br	587683303	OKFKECULRGSCEP-ZDMHYFRJSA-N	548.088	4.556	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c1ccccc12	587688263	KDVCPOPZJIVDKX-FPVGNUTFSA-N	532.624	4.933	50	1	KJGF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1	962940021	CTSTZGQEJYITID-CLOONOSVSA-N	516.505	4.905	50	1	KJGF	
CN1C(=C(C#N)[C@@]2(CCC(=O)O)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)N(C)c2ccccc21	963082073	WFJBQRHZXSEVKK-YGIZDMHFSA-N	615.687	4.547	50	1	KJGF	
CCCCCCCCCC(=O)O[C@@]12[C@@H]([C@H]3[C@H](OO)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@H]4[C@]3(O)[C@@H](C)[C@H]1OC(=O)c1ccccc1)C2(C)C	2356445716	LJMGPHPBWGVOEW-WQQLONMGSA-N	654.797	4.955	50	1	KJGF	
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@]1(O)CC=C[C@@H]2C[C@@]34CC[C@@H]5[C@](O)(CO)[C@H](O)C[C@@]6(C(=O)C=C3[C@]3(O)CC[C@@H]1[C@@]23CCc1cc(O)cc(c1)N1CC[C@]2(C1=O)[C@H](CCC[C@H]2CO)[C@H](CO)SS[C@@H]6O)[C@@]54C	2356526872	NYRFIPRFWPLDHY-MXAHKQMCSA-N	980.296	4.815	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSS[C@H](CCCO)[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@H]2O[C@@]3(CO)C=C[C@@H]1[C@](O)([C@@H]3O)[C@H]2O	2356810848	BCBAQDDZGTVMEF-WTFMFNRQSA-N	955.161	4.500	50	1	KJGF	
COc1ccc(N(C(=O)CCl)[C@@H](C(=O)NCS(=O)(=O)c2ccc(C)cc2)c2cccs2)cc1Cl	66166892	GCMNKEYTNSCRPH-JOCHJYFZSA-N	541.478	4.579	50	1	KJGF	
COc1ccc(/C=C/C(=O)N2C[C@H](CCl)c3c2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CBr)C(C)C)c2ccccc32)cc1	162236641	XXORXPZWNPAORV-NDGYLIAXSA-N	988.418	4.892	50	1	KJGF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)[C@]1(CCl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286055	WNPYMHFWAUOKQE-ZTOQKWDLSA-N	937.819	4.948	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1[C@@H]1CCS(=O)(=O)C1	587378487	VQQQMTWNCCKSNK-LUPFDQBXSA-N	518.006	4.802	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(O)c(CNC(=O)CCl)c2)N1	587682877	DZGNZBYEPILKFT-BZQUYTCOSA-N	517.826	4.975	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC5=C(CN4)[C@@H]4C[C@@H]6CCC[C@@]56[C@H]5[C@H](C4)[C@@H]4CC[C@@]6(O3)O[C@@]4(CO)[C@H](O)[C@@]5(O)[C@@H]6O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356811040	BDNMCGRWYJHKLI-ZTLCUNCJSA-N	881.082	4.624	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@H](O[C@@H]2CC=C(C)[C@@H]3C=C[C@H]4[C@H]([C@@H](C)C[C@@H](C)[C@H]4O[C@@H]4C[C@H](O)[C@H](OC(C)=O)[C@H](C)O4)[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@@H]4C=C2C)OC3=O)C[C@@]1(C)[N+](=O)[O-]	2356825301	AXDVMCQCQFROHR-XCYUEBDKSA-N	955.064	4.659	50	1	KJGF	
C[C@@]12C(=O)n3cnc4c3[C@@]3(C[C@H]1Br)N2c1cc(Br)cc(Br)c1[C@@]31CC(=O)N1C=C4Br	162319343	BAHBYDCBVRQLRS-PYSHFNSBSA-N	659.958	4.838	50	1	KJGF	
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@H](Cl)C[C@@]2(C)[C@]1(OC(=O)c1ccco1)C(=O)CO	253633342	KYYRPEWARYYNPS-CHLDEUEOSA-N	521.437	4.869	50	1	KJGF	
CC[C@@H](c1ccccc1)[C@@]1(c2ccc(OCCCl)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	587283154	DLGNJDRTZDBPKX-XRKGDSIASA-N	719.183	4.603	50	1	KJGF	
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc([C@@]3(CCl)CC(=O)c4cc(C)cc(N)c4O3)c2C)c1	587374307	VUYAINUDHWUVIS-MHZLTWQESA-N	510.974	4.657	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@@H]([C@@](O)(CCCCO)C1CCNCC1)C3	2356355639	VAHLACNANKJNLG-SFGCVREASA-N	728.839	4.565	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@H]1CC=C(C)CN[C@@](CCNC)(CCOC)Cc2cccc(c2)C1	2356373462	ATIGDZQOHYAMCU-VQCXKXHKSA-N	874.217	4.939	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]43	2356836503	LBKGZGGDKAGIJW-AKZRKLNESA-N	729.921	4.856	50	1	KJGF	
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)[C@]2(C1)[C@H](Cl)C(=O)N2c1nc2ccccc2s1	6009768	RCKFWDXMSHBSSH-VQIMIIECSA-N	531.830	4.786	50	1	KJGF	
O=C(N/N=C\c1cc(Br)c(O)c(Br)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1	102582584	GXWMIGDIOCEQAL-FBHDLOMBSA-N	559.261	4.543	50	1	KJGF	
COc1cc2c3c(c1)O[C@](CBr)(c1cc(Br)c(N)c(Br)c1)[C@@H](C2)C3=O	587414756	OFRHSGCVIHRXGM-BBATYDOGSA-N	532.026	4.840	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@@](C)(CCOC)Cc2cccc(c2)C1	2356372989	PWDBFCYNMPFJDJ-HNSNCHTKSA-N	847.147	4.667	50	1	KJGF	
N#C/C(C(=O)N1N=C(O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=C1\SCCN1c1ccccc1	49048626	BJFVPJOITLVOJD-ADASPYKOSA-N	518.598	4.739	50	1	KJGF	
COC(=O)[C@H](CCSSCC[C@@H](NCCC(=O)c1cc(C)cs1)C(=O)OC)NCCC(=O)c1sccc1C	66252522	CQCBKTLAFODAQF-UXHICEINSA-N	600.850	4.696	50	1	KJGF	
O=C1c2ccc(O)cc2O[C@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H]1c1ccc(F)cc1	587369209	FJXZPDPOUPKYMU-AZGAKELHSA-N	560.441	4.965	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(CCCN2C(=O)c3ccccc3C2=O)N1	587673417	MQRUIULBAUJOLD-MCMMXHMISA-N	524.228	4.789	50	1	KJGF	
CC[C@@]12C#C[C@@H]3C=C[C@H](c4ccc(O)c(O[C@@H]5C[C@H](Cc6ccc[nH]6)C6=CCNC(N)=C6CSSC[C@H](CO)[C@@H]5O)c4)C[C@H](O)[C@@H]3[C@H](O)[C@@H](CC1)C[C@@H](NC[C@@H](C)O)C2	2356812053	BHWKXEWIDIXPRX-MRSMSEJISA-N	849.173	4.721	50	1	KJGF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](Cl)C[C@]2(C)[C@@]1(OC(=O)c1ccoc1)C(=O)CO	40368885	OFXRSNHEVGWGIR-NOEGJUJESA-N	521.437	4.869	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1=O	253849689	CWBUROGNGKXBBO-KJEQDGKRSA-N	977.340	4.975	50	1	KJGF	
Cc1ccc(/C=C(/C#N)c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1	587188784	WQBNQFQZIBSBJB-UYRXBGFRSA-N	501.529	4.858	50	1	KJGF	
O=C(O)C[C@H](Br)[C@@]1(c2ccc(Br)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N21	962669065	PHMRNINNNBTTEH-WUMKDDEVSA-N	562.258	4.578	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CBr)c1ccc(Br)cc1F	963136339	FFGWRBURXKYUPO-IFXJQAMLSA-N	550.244	4.930	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc(c3c4c1OCNCCC#C[C@@H]1NC(=N)N[C@H](C(C)C)CSSC[C@H]1[C@@H](CO4)C3)CC[C@H](O)CC(=O)CC2	2356707179	JGQJMOTYCGRTAM-CHMNPMIDSA-N	746.996	4.596	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCN[C]4C=C(C=CN4)C4(CCCC4)C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)C(O)=CC(C3CCCCC3)=C[C@H]12	2356839114	XAZRKNJGNKGSTK-XDUFOBIVSA-N	751.944	4.605	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1C[C@H]3C[C@@H]4C[C@@]5(CO)O[C@H]6Oc7cccc8c7C(=O)[C@@]7(CSSCNC9=CC(=C3CN9)[C@@]1(C2)[C@H]4[C@@](O)([C@@H]6O)[C@H]5O)C(O)=CC(Cc1cccc(CO)c1)=C[C@H]7C8=O	2356844267	NTAUPIGZERXGGN-PXBXPSRMSA-N	937.146	4.829	50	1	KJGF	
COc1ccc(/C=N/NC(=O)c2ccccc2Nc2ccccc2C(=O)N/N=C/c2ccc(OC)cc2)cc1	1860637	FKNDCGPKYZADEA-GKTLAHRSSA-N	521.577	4.975	50	1	KJGF	
C/C(=N\[C@@H](CC(C)C)C(=O)O)[C@H]1O[C@@H](CNC(=O)[C@@H](N)CSSC(C)(C)C)CC[C@@H]1OCc1ccccc1	28457894	SZIWOQQXYBXXOR-OBFPAABOSA-N	567.818	4.703	50	1	KJGF	
CC(=O)O[C@H]1C[C@@](C)(Cl)[C@H](Br)C[C@@H]1[C@]1(C)OC(C)(C)[C@@H](Br)C[C@@H]1OC(C)=O	49780379	OMBBHMVIDWGJKW-NPFZYRJPSA-N	532.697	4.742	50	1	KJGF	
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@@]31N[C@H](C)Cc2ccc(F)c(Br)c21)C4(C)C	587848446	ILJSVRMMZMHUNV-VLPAVOCRSA-N	560.504	4.555	50	1	KJGF	
O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](CBr)(c3cccc([N+](=O)[O-])c3Br)N12	962671166	SCXVJDJAZNBNRO-FCHUYYIVSA-N	549.219	4.643	50	1	KJGF	
CN(c1ccc([C@]2(CCl)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1)S(C)(=O)=O	963832263	MOFWMNLNQRJRHZ-MHZLTWQESA-N	510.059	4.771	50	1	KJGF	
CCCCOC[C@@H]1CN(C(=S)SSC(=S)N2CCCO[C@H](COCCCC)C2)CCCO1	1772602681	SBGBQCAAGGIFQX-PMACEKPBSA-N	524.840	4.753	50	1	KJGF	
COc1cc2nccc(Oc3ccc(NC(=O)N/N=C/c4cn(-c5ccccc5F)nn4)cc3)c2cc1OC	1857589446	PXUHIJBOYJHCDR-FJEPWZHXSA-N	527.516	4.920	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)Cc3c[nH]c(=N)cc3[C@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356295355	HCUNPAMIWFRBGO-PTGGENPLSA-N	766.942	4.905	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4CCC[C@@]5(CNCCSSCC6(CCCCC6)NC(=N)N[C@@H]2C=CC[C@@H]3O)C[C@@H](CCN5)Oc2cc(c(CO)cc2O)C[C@@H]41	2356372276	AZGDSRUGPQJXHV-JAOFAAEWSA-N	840.166	4.670	50	1	KJGF	
COc1cc(N2C(N)=C(C#N)[C@@H](c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC	45285679	PNJDYPHILLWUBU-HSZRJFAPSA-N	504.543	4.561	50	1	KJGF	
COc1cc(N2C(N)=C(C#N)[C@@H](c3ccc(OC)c(OC)c3OC)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC	49723341	HIKDXHWAXRGKSV-XMMPIXPASA-N	549.624	4.679	50	1	KJGF	
N#Cc1ccc(O)c(-c2ccc(C(=O)N/N=C/c3cc(Br)c(O)c(Br)c3O)cc2)c1	95589879	CEIJCHISBRPNKT-KIBLKLHPSA-N	531.160	4.631	50	1	KJGF	
COCCN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1	207730794	NIYAGZIDNIWGFF-LODUGJCVSA-N	667.790	4.663	50	1	KJGF	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc(C#N)cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	299846512	BQHXUUFUEUFBDI-RQRWJEBJSA-N	967.086	4.898	50	1	KJGF	
COc1ccc([C@H]2C[C@H](C(=O)NCCSSCCN(C)C)CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C2)cc1	618017210	IZQSDAGTJDHNTH-OALUTQOASA-N	622.662	4.561	50	1	KJGF	
COc1cc2c(cc1OC)[C@@]1(C(C#N)=COc3ccc(Br)cc31)N(C(=O)c1ccccc1N)CC2	963152956	JXEYQYLBRWPOMD-HHHXNRCGSA-N	532.394	4.790	50	1	KJGF	
C=CCOC(=O)[C@@H]1Cc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2[C@](C(=O)OCC)(/C(C#N)=C\N(C)C)N1	963166579	XTHJPUCDMJGVNK-OVMOCBOMSA-N	615.734	4.694	50	1	KJGF	
Cc1[nH]nc2c1[C@](c1cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c1)(C1CCC1)C(C#N)=C(N)O2	1772622774	WJKPOSBCBQYZTE-DEOSSOPVSA-N	563.627	4.888	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1C[C@H]3C[C@@H]4C[C@@]5(CO)O[C@H]6Oc7cccc8c7C(=O)[C@@]7(C(O)=CC(Cc9cccc(CO)c9)=C[C@@H]7C8=O)[C@H](CCCO)SSCNC7=CC(=C3CN7)[C@@]1(C2)[C@H]4[C@@](O)([C@@H]6O)[C@@H]5O	2356866079	WDYIWFUELGFXRH-CFCSFHPTSA-N	995.226	4.970	50	1	KJGF	
CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F	49762110	WSYWAJANOQVTAT-SECBINFHSA-N	532.857	4.725	50	1	KJGF	
N#CC1=C(NC(=O)C2CC2)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl	66066431	HYDRWPOTIGYYGD-HSZRJFAPSA-N	557.459	4.513	50	1	KJGF	
Cc1nnc(SCC(=O)N/N=c2/scc(-c3ccc(Br)cc3)n2-c2ccccc2)s1	103238660	PODICKYUVJLKLT-LYBHJNIJSA-N	518.487	4.852	50	1	KJGF	
CCC(=O)O[C@H](OC(=O)CNC(=O)[C@@H](CSSC[C@@H](N)CCSC)Cc1ccccc1)C1CCCCC1	118667019	CXUNVLKIBZIEBK-QSEAXJEQSA-N	570.843	4.826	50	1	KJGF	
Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	169302411	PKSKJABNRUWCNU-GVLXGFFOSA-N	532.232	4.530	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1cccc(NC(=O)C(C)(C)CCl)c1	963153117	VNNDDJJHIQVFJZ-BXKMTCNYSA-N	508.040	4.857	50	1	KJGF	
CC(=O)Oc1ccc(C[C@]2(CCl)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1	963414165	JFFARZKGGCKYKM-SVEHJYQDSA-N	516.981	4.922	50	1	KJGF	
CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccc(F)cc3)[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]2OC(=O)O[C@]21C	1857627199	NLESUXMYDTVCEN-PXXWLGMWSA-N	981.166	4.701	50	1	KJGF	
CO[C@@H]1C[C@H](C)CCc2nc(co2)C(C)=C[C@H](O)[C@H](C)C=CC(=O)O[C@@H]2[C@@H]1O[C@](C)(CC=CC[C@@](C)(O)C(=O)O)[C@@H]2Br	2356459463	MTFNSTNGXZZZNU-CSMWJRPASA-N	654.595	4.623	50	1	KJGF	
CSSCCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[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)=C([C@@H](O)C(=O)[C@]12C)C3(C)C	169360912	NPXGPCVRPDVKKV-DDQWWYRKSA-N	920.109	4.805	50	1	KJGF	
CS(=O)(=O)[C@H](Br)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587359551	IBDJRVDAKUESTO-AKIFATBCSA-N	505.361	4.551	50	1	KJGF	
CCN(CC)S(=O)(=O)c1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587605892	FKOJQWCYQLNHNY-WIOPSUGQSA-N	546.439	4.675	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1cccc(C#N)c1)C(Br)Br	963131676	ARDDHEXSFXWHCK-XOBRGWDASA-N	557.264	4.621	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CC=C[C@H]2CNCC[C@@H]21)C3	2356358686	UTIRHNIOUOXFQP-CKGKQWHYSA-N	694.781	4.588	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSS[C@H](CCCO)[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@H]2O[C@@]3(CO)C=C[C@@H]1[C@@](O)([C@@H]2O)[C@@H]3O	2356810847	BCBAQDDZGTVMEF-URYXRBDDSA-N	955.161	4.500	50	1	KJGF	
C[C@]12CCSSC[C@]3(CCCC4=C5C[C@H]1CC[C@H]1[C@H](CCCO)C=C[C@H](C4=O)[C@@]512)CCNC(N)=N3	85549428	VVTJDKSPCDTYSM-YCUCXZAISA-N	515.789	4.865	50	1	KJGF	biogenic,in-vitro
C/C1=C/[C@@H](OC(=O)C2CCCCC2)C(=O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O	169295012	DDZYKANHDHWHFK-JZZPHBGUSA-N	620.815	4.508	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O	195769815	GJLXPBUYTOEBFF-GTVIQNQPSA-N	634.919	4.732	50	1	KJGF	
O=C(NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(CCl)cc1	653745121	GWYOLSGNVWWNCS-RRFVWWEKSA-N	595.523	4.912	50	1	KJGF	
COc1cc(CCNC[C@H](O)COc2cccc3ccccc23)ccc1OCCCSSCCN	1857556892	QJSQCJQXYAAGGS-QHCPKHFHSA-N	516.729	4.529	50	1	KJGF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@](CCl)(c2cc(Cl)sc2Cl)N1	963668047	QSOCLZLORQIQKX-JXQFQVJHSA-N	539.868	4.569	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3c[nH]c(=N)cc3[C@H]2[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356293838	QGEXEVVTIJIPQY-MWAXJHKWSA-N	746.952	4.565	50	1	KJGF	
C=CC1=C(C)C2=NC1=CC1=NC(=CC3=NC4=C(C5=NC(=C2)[C@H](C)[C@H]5CCC(=O)O)[C@@H](C(=O)OC)C(=O)C4=C3C)C(CC)=C1C=O	2356738146	ZYDAMFBEHVESKV-RSUSJTHISA-N	604.663	4.938	50	1	KJGF	
C=C1CC[C@H](Cl)C(C)(C)[C@@H]1C[C@]12OC(C)(C)[C@@H](Cl)C[C@]1(Cl)C(=O)C1=C(C2=O)C(=NN)C(=O)C(C)=C1O	2356822176	FSWWZLWOHOFBKI-QVIRAXTBSA-N	557.902	4.677	50	1	KJGF	
CC1=Nc2ccccc2/C1=C/NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1	103919293	RFYYXUJCQYWADN-KGENOOAVSA-N	500.502	4.888	50	3	KJGF	
CCC(=O)O[C@]1(C(=O)SCBr)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	27206825	IKKDNCNDNMOVNM-XGQKBEPLSA-N	543.495	4.907	50	1	KJGF	
S=C(SSC(=S)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1	45258783	JFFREFOLUDXEJZ-UHFFFAOYSA-N	502.800	4.573	50	1	KJGF	
CSc1nc(N(CCc2ccccc2)C(=O)OCCN2CCN(C)CC2)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	1772620782	ZGSCAJRARQXTCZ-AREMUKBSSA-N	594.185	4.961	50	1	KJGF	
CO[C@H]1O[C@H](CI)[C@H](I)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	2178317121	AIIIHKUMWKSKQV-IFLJBQAJSA-N	594.227	4.767	50	1	KJGF	
CO[C@H]1[C@@]2(C)OC(=O)N[C@H]2[C@@H](C)O[C@@]1(C)O[C@H]1C[C@]2(O)CC(=O)O[C@@H](C=CC=CC#C[C@@H]3C[C@@H]3Cl)CC(C)=C[C@@H](OC)[C@@H](C)[C@H](O2)[C@@H]1C	2356805155	VESKTIXSLFFNTG-KGCKIVTESA-N	692.246	4.548	50	1	KJGF	
Cc1ccc(S(=O)(=O)n2ccc([C@@]3(CCl)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)cc1	587606387	HOARQEJDXXYXJL-ZEQKJWHPSA-N	509.967	4.835	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1c1cc(F)cc(F)c1	618017394	PMJLFUDAXKZTDR-MOPGFXCFSA-N	578.534	4.892	50	1	KJGF	
O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)[C@@H]1CN(c2ccccc2)C(=O)O1	95607554	GQKWNYLKLDCKEF-ZQWQDMLBSA-N	740.817	4.721	50	1	KJGF	
C=CCNC(=S)NC1=C(C#N)[C@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1c1ccc(S(N)(=O)=O)cc1	101883982	BRDAVMJWMHLVBA-QHCPKHFHSA-N	588.542	4.637	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3NC(=O)NC(=O)c3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C(C)C)c(=O)n(C)c1=O	195350539	WRKDFYGJAGDFSC-CEUBKNRQSA-N	779.074	4.881	50	1	KJGF	
CCOC(=O)c1c([C@@H](C)Br)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12	587616109	BFIIJYZTNKDKAH-LLVKDONJSA-N	526.365	4.518	50	1	KJGF	
CCCC[C@H](OC(=O)CCl)c1ccccc1C(=O)Oc1ccc(/C=C/C(=O)OCCO[N+](=O)[O-])cc1OC	653725343	FHERFRHIGJVTAM-KONDSOJQSA-N	549.960	4.692	50	1	KJGF	
N#CC1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@@]12C(=O)N(Cc1cnnn1-c1ccccc1Br)c1ccccc12	1772620670	VJBFDLXDTDOSQP-YTTGMZPUSA-N	642.477	4.628	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3c[nH]c(=N)cc3[C@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356293876	LOVLGSSBPWPWCI-OLZXVYKWSA-N	688.872	4.640	50	1	KJGF	
O=C(CBr)OC[C@H]1O[C@@H](Br)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	28771246	AQVJPQFZBPWMPF-BMLQBVLXSA-N	676.310	4.721	50	1	KJGF	
CCO/C(O)=C1\C(CS(=O)(=O)c2ccc(N)cc2)=NC(C)=C(C#N)[C@@H]1c1ccccc1C(F)(F)F	34802453	KIYWQWBUMOISCL-JSMIYBGHSA-N	505.518	4.903	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NC(=O)CI)cc2)N1	587738132	KFQNHZUKIYEMEX-WLRWDXFRSA-N	517.180	4.759	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OCCCO)[C@@H]2C=CC[C@](C)(O)[C@H]2O3)O1	2356358504	QFGRSIHIRNYBQU-AWPOABLXSA-N	669.727	4.676	50	1	KJGF	
COC[C@]1(O)CC[C@@H]2C1=C[C@]1(C[C@@H]3C(=O)C(C(C)C)=C4C[C@H](O)[C@H](C)[C@@H]5CC[C@](O)(COC)C5=C[C@@]43C)C(=O)OC(=O)C(C(C)C)=C1C[C@@H](O)[C@H]2C	2356834712	KEACQXUNLKSMBA-AACBHNCTSA-N	724.932	4.786	50	1	KJGF	
COc1ccc([C@H]2C(C#N)=C(/N=C/c3ccc(O)cc3)Oc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc32)cc1	84654473	YRZCIABNSDKBPY-GISVKQOSSA-N	559.629	4.627	50	1	KJGF	
CCN(CC)S(=O)(=O)c1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587605891	FKOJQWCYQLNHNY-RDGATRHJSA-N	546.439	4.675	50	1	KJGF	
O=C(CCCC[C@H]1CCSS1)NCc1cn(CCCCCOc2ccc3ccc(=O)oc3c2)nn1	1857634106	ISEYHNAOGCNNLK-QFIPXVFZSA-N	516.689	4.964	50	1	KJGF	
CC(=O)O[C@@H]1C[C@](C)(Cl)[C@H](Br)C[C@@H]1[C@]1(C)OC(C)(C)[C@H](Br)C[C@H]1OC(C)=O	2356446684	OMBBHMVIDWGJKW-AHWGMODPSA-N	532.697	4.742	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	2356659882	WXNMFMQSQBFMRM-VYDZHMBASA-N	529.762	4.560	50	1	KJGF	
CO[C@H]1[C@@]2(C)OC(=O)N[C@H]2[C@@H](C)O[C@@]1(C)O[C@H]1C[C@]2(O)CC(=O)O[C@@H](C=CC=CC#C[C@@H]3C[C@@H]3Cl)CC(C)=C[C@@H](OC)[C@H](C)[C@H](O2)[C@@H]1C	2356805156	VESKTIXSLFFNTG-LCIIQFQMSA-N	692.246	4.548	50	1	KJGF	
NC(=O)[C@@H]1Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@]4(C=O)OCSSC[C@H](C5=CCN=C5)[C@H]([C@@H]5CC#CCC[C@H]6C=CC(=CC5)c5ccccc56)CNC[C@]34O)ccc2C(=O)C1=C1C=CC(O)=C[CH-]1	2356815963	CXEXSENIUUJRTO-USLMZWJASA-N	961.104	4.979	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@@H]2OCSSC[C@H]1c1cc[nH]c1	2356863216	UQAVWXCPMLCAJC-HEZHMPBZSA-N	859.976	4.658	50	1	KJGF	
C[C@]1(OC(=O)C(=O)N(Cc2ccccc2)Cc2ccccc2)CC[C@@H]2C[C@@H]1OO[C@]2(C)CS(=O)(=O)c1ccccc1	169328350	YILSWWSTQXMWPI-OGVUMTDZSA-N	577.699	4.880	50	1	KJGF	
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(OC(=O)c1ccoc1)C(=O)CCl	253634467	NWYQZMMKNLPECF-HCMQNUCLSA-N	504.982	4.600	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3\C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4/C=C\2C)C3=O)C[C@]1(C)[N+](=O)[O-]	299818297	UOIOMGXOFWIIRU-LGSBZYTDSA-N	824.921	4.778	50	1	KJGF	
C[C@H](Br)[C@@]1(c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C	963082193	WZFGMEUUNKBPAS-XIKYFKEASA-N	587.467	4.921	50	1	KJGF	
COc1ccc2c(c1OC)[C@](CSC#N)(c1ccccc1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963779567	WIBFUMKTBQFROA-LJAQVGFWSA-N	527.602	4.616	50	1	KJGF	
CC(C)(/C=C(\C#N)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)CO	224349344	FCGPRKNSMUGCDI-SSUIOBEFSA-N	555.614	4.639	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C=O)=COc1c(CSc3nncn3C)cc(Cl)cc12	587847682	VDUGOIAKSWQIAJ-MYODQAERSA-N	549.853	4.915	50	1	KJGF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(O)nc2=O)O1)Oc1cccc(S(F)(F)(F)(F)F)c1	1857613710	MSQZRZXNIJQFRP-HOGPLNPCSA-N	591.448	4.723	50	1	KJGF	
O=C(COc1ccc(N2C(=O)[C@H](Cl)[C@H]2c2ccccc2)c2cccnc12)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21	1911572103	RKZLHAHEDYSXML-NNWCATANSA-N	623.113	4.619	50	1	KJGF	
CC[C@@H]1CCC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2CC2=CN[C@@H]3NCC[C@@H](SSC1)C3=C2	2356857475	SJAWBMIMOSYFNM-TZPLSLOTSA-N	514.713	4.788	50	1	KJGF	
CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1c(C(=O)N/N=C/c2cccnc2)cnc2ccc(F)cc12	49761773	ZEVQXAIDBLBDPG-KBSCCBJKSA-N	530.629	4.584	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H](CCCO)C3=C(C=O)CCC[C@@H]3C[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	85544585	UMDBVGPUJFGHBS-XXZMWMRNSA-N	555.800	4.950	50	1	KJGF	biogenic,in-vitro
CCc1cccc2c([C@@]3([C@@H](Cl)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[nH]c12	587286031	KWWYSWKNPIVPNB-JWAFXEDFSA-N	714.167	4.815	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(CCCCCCl)c1ccc(C)c(F)c1	962039524	ANMVRYZILIVFIH-WSZLSEGOSA-N	594.127	4.869	50	1	KJGF	
O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(=O)NN=C2C(=O)Nc3ccc(Br)cc32)cc1	1857603167	HVXOHDHFSRXORS-UHFFFAOYSA-N	512.751	4.833	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3	2356777798	DLKOYKDVFMQAEX-VNFSJVEPSA-N	685.770	4.831	50	1	KJGF	
CC(C)(C)c1ccc(Oc2cccc([C@H]3S[C@H](CC(=O)NNc4ccccc4)C(=O)N3[C@@H](CO)C(=O)O)c2)cc1	27844058	SNKLWHHZHBVVER-BXTSTYNKSA-N	563.676	4.698	50	1	KJGF	
Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O	170171219	GJLXPBUYTOEBFF-DIFDANTBSA-N	634.919	4.732	50	1	KJGF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@@H](Br)C(C)(C)F)[nH]c4c3)cc2)CC1	587086623	FPBNCGCVLVBXAP-OAQYLSRUSA-N	502.432	4.747	50	1	KJGF	
C[C@@H]1Cc2cc([C@]3(CCl)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc2N1S(C)(=O)=O	587369714	NWDINHBNHWOZMK-LBWWVAKVSA-N	515.990	4.735	50	1	KJGF	
COc1ccc2c(c1OC)[C@](c1ccccc1)(c1ccc(O[C@H](C)C(=O)NN)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963775475	IRBOFPNIELVNGL-CFCWSMIUSA-N	618.690	4.502	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)C[C@]1(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]1O	2356640507	FOVYGIQCWNASMN-CXVGSKGISA-N	847.021	4.537	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1C[C@H]3C[C@@H]4C[C@@]5(CO)O[C@H]6Oc7cccc8c7C(=O)[C@@]7(C(O)=CC(Cc9cccc(CO)c9)=C[C@@H]7C8=O)[C@H](CCCO)SSCNC7=CC(=C3CN7)[C@@]1(C2)[C@H]4[C@@](O)([C@H]6O)[C@H]5O	2356866081	WDYIWFUELGFXRH-VLHOUFGYSA-N	995.226	4.970	50	1	KJGF	
Cc1cc([C@@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587687677	HDXMZHMKVHHXKH-PGGUUEOZSA-N	586.893	4.654	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(/C(C#N)=C(/c2ccc(F)cc2)N2CCOCC2)N1	587732901	KWLJXJBOIWQDCU-VNKLMVNQSA-N	522.821	4.963	50	1	KJGF	
C[C@H]1Oc2ccc([C@]3(CBr)c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)cc2NC1=O	963444085	FQJSFJPHXQMOAM-PKQNDKPUSA-N	574.431	4.678	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSSCc3cc(O)c(OC4CCCCC4)cc3CC[C@@H](OCO)C[C@@H]2O)cc(OC)c1O	2356358289	YYMPOOYCXLBNNR-DPRQWMOBSA-N	624.818	4.960	50	1	KJGF	
COC[C@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(C=CC[C@@H]2O[C@]3(C[C@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=C(C)C(C)=CC=CC(C)=CC#N)OC)[C@H](O)C3(C)C)co1)N(C)C	2356549535	FRXOVDDVHJLWBQ-OVJUJDJQSA-N	929.206	4.572	50	1	KJGF	
CCOC(=O)C[C@H](O[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]42OO3)c1ccc([N+](=O)[O-])cc1	53297210	RNFYZAVKSVZRQU-KWFQAWGBSA-N	505.564	4.814	50	1	KJGF	
Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCc2ccccc2)c1=O	170071014	SELFORVPMFTKKG-DGZFQNAOSA-N	694.012	4.770	50	1	KJGF	
O=C1c2ccc(O)cc2O[C@](CBr)(CCN2C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(F)cc1	587321550	KBPWZUHXIFSDJR-GJZUVCINSA-N	524.342	4.710	50	1	KJGF	
C=C(CO)[C@H](CC[C@]1(C)O[C@H]([C@](C)(O)[C@@H]2CC[C@@H]3O[C@H]([C@]4(C)CC[C@H](Br)C(C)(C)O4)CC[C@]3(C)O2)C[C@@H]1O)OC	2356483241	GEFRBFJCRDBHAZ-MBAMXITPSA-N	633.661	4.586	50	1	KJGF	
CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1[C@H](C[C@@H](Sc3ccccc3[N+](=O)[O-])[C@H]1Cl)[C@@H](C(=O)O)N2	13144751	SUNBETZXGKUILP-OKXHKQLBSA-N	504.008	4.827	50	1	KJGF	
CO[C@H]1[C@@H]2C(=O)c3c(O)c(CC=C(C)C)c4c(c3O[C@]23[C@@H]2C[C@@]1(OC)C(=O)[C@@]3(C/C=C(\C)C=O)OC2(C)C)C(C)(C)[C@@H](C)O4	42834799	UMRUGVMKZFBRLT-PLDPRIQOSA-N	608.728	4.975	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@]1(C)CCSSCc2c(ccnc2N)-c2cc(cc(N)n2)CC[C@H]2O[C@@]2(CCCO)C(=O)O[C@@H]1C3	85593936	AXZSVODTZNWWPW-KNVFFGKRSA-N	706.843	4.862	50	1	KJGF	biogenic,in-vitro
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(O)c(CNC(=O)CCl)c2)N1	587682887	DZGNZBYEPILKFT-ODCWNRFASA-N	517.826	4.975	50	1	KJGF	
COc1ccc2c(c1OC)[C@](CBr)(CNC(=O)OC(C)(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963729640	KDFXUPMGKNXAOZ-NDEPHWFRSA-N	586.483	4.568	50	1	KJGF	
Oc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1	1857765141	IEYDYHPFPKSECG-JOCHJYFZSA-N	511.051	4.680	50	1	KJGF	
COC(=O)[C@]1(C)[C@@H](O)C[C@H](O)[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@@H](C=O)CC=CC(C)(C)OO)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356681128	HUVRHCCQIRLNBX-AOESABTMSA-N	532.718	4.940	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C	29133936	IQPCACJONKIPLG-IBHRRMRLSA-N	707.872	4.881	50	1	KJGF	
C[C@@]1(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331338	JFILAYWFUHEOPO-XCZPVHLTSA-N	526.967	4.832	50	1	KJGF	
CNC(=O)[C@@H]1Cc2ccccc2[C@@]2(CCCC(=O)[C@H]2Br)N1C(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO	963947330	MZNFIQAJZKANBQ-SAUJBZDOSA-N	650.661	4.535	50	1	KJGF	
CCCCC1(CCCC)C[C@@H](COCc2cn(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)[C@@](C)(OC)OO1	1857546827	PZROJBMXMARWQZ-DETITRACSA-N	592.688	4.702	50	1	KJGF	
CNCOc1c2cc(c3c1OC[C@H]([C@@H]1CSSC[C@@H](C(C)C)NC4=NCC[C@H]1N4)C3)CC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	2356572515	CVSOQJQVNDHHBN-OUHNBOTBSA-N	737.001	4.644	50	1	KJGF	
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C(C)(C)NC(=O)CCl)[nH]c3cc21	587009956	XXHAHICIEZUBDM-UHFFFAOYSA-N	589.988	4.572	50	1	KJGF	
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)c4ccc(CCl)cc4)c4ccccc4)C[C@@H]([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	653767643	QBOOBCACZTXUBB-NQOPSEDMSA-N	846.370	4.581	50	1	KJGF	
CC1(C)[C@@H](Br)CC[C@@]2(C)C3=CC[C@](C)([C@H](Br)COS(=O)(=O)O)C[C@@H]3[C@H](O)C[C@@H]12	2356658115	GRKSCRUIKNMSSP-ZTYBCSSNSA-N	544.346	4.883	50	1	KJGF	
CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@H](OC(=O)[C@]23CCCC[C@@H]2CCC(=O)N3)C2(Cc3ccc(O)c4c3C[C@H](CCO)CO4)CCNCC2)OC(C)=O)CC[C@@H]1O	2356779192	NXOGJQCEKHWTPE-RLPHZRCCSA-N	864.181	4.582	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@@H]1C[C@H](c2ccccc2)CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C1	618017580	TUZGYRITILSXBT-RBUKOAKNSA-N	592.636	4.553	50	1	KJGF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](N)CCCCCCC(Cl)Cl)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O	2356781031	HMHRNIZGBIMILY-OZYTWPEZSA-N	806.829	4.663	50	1	KJGF	
O[C@H](CNCCCCCCNCCSSCCNCCCCCCNC[C@H](O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	28218431	FWKLIWSBAVTDDT-RNPORBBMSA-N	678.962	4.772	50	1	KJGF	
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(OC(=O)c1ccoc1)C(=O)CCl	58533010	NWYQZMMKNLPECF-RTVRLGTFSA-N	504.982	4.600	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1Cc1cc(F)cc(F)c1	618017276	LDBHWEHZVDRVMX-JXFKEZNVSA-N	628.616	4.516	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]12C(C#N)=COc1ccc(Br)cc12	963064240	DSYZDZZXCNFOTB-VPYPWEPUSA-N	580.435	4.971	50	1	KJGF	
COc1ccc2c(c1OC)[C@](CCCl)(c1ccc(O)cc1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963796775	UNDYKHGNEDFCAN-LJAQVGFWSA-N	534.996	4.736	50	1	KJGF	
CC1=CC[C@H]([C@H](C)[C@@H]2CC[C@]3(C)[C@@H]4CC[C@H]5[C@]6(C[C@@]4(CC[C@@]23C)OO6)[C@H]2C[C@@]5(C)OC(=O)[C@@H]2O)OC1=O	2356655686	KMCOQMJVISZNIZ-VJRPQJPLSA-N	514.659	4.653	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356848516	PFTYZTYAJQNBMJ-SYWSZXAASA-N	714.910	4.520	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C(C)C)[C@@]3(OS(=O)(=O)C=C3NC(=O)NC(=O)c3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	195328001	GCQKNCATTLLXQF-CEUBKNRQSA-N	779.074	4.881	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)OCc2ccccc2)c1=O	195764159	CKUQHNYRMSJWSE-BYYINSSMSA-N	781.090	4.843	50	1	KJGF	
COc1ccc2c(c1OC)[C@@]1(C(C(=O)O)=NN(c3cccc(Cl)c3)C(=O)[C@H]1I)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963809524	XEKACMBGQNEWHI-MXBOTTGLSA-N	726.911	4.592	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C5=C(NC3)N[C@H]3CC5=C[C@@H]2[C@]41C[C@@]1(O)[C@H](O)[C@H](CO)O[C@@H](Oc2cccc4c2C(=O)[C@@]2(CSS3)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]2C4=O)[C@@H]1O	2356851967	QLRBQQUYKWTXNW-UFSDZHOLSA-N	935.130	4.892	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl	253636232	WLMKFJQKEGELLN-RSWSVOHDSA-N	539.427	4.817	50	1	KJGF	
COc1ccc(-c2ccn(CC[C@@](C)(C(=O)NO[C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)S(C)(=O)=O)c(=O)c2)c(F)c1	621478506	WNBXGTPIHZWYOM-QRNAZQFFSA-N	674.788	4.674	50	1	KJGF	
N#C[C@H](C(=O)NCc1ccccc1)[C@]1(CCl)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963020596	QDXKQOASFSQTHA-FWVWFNHBSA-N	575.452	4.863	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](C(=O)OC)([C@@H](Br)C(=O)c2ccccc2)N1C(C)=O	963328210	DZLNLXCIXHYHJW-QZMFXWLJSA-N	838.686	4.505	50	1	KJGF	
COc1cc2c(cc1OC)[C@](CBr)(c1ccccc1C#N)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963775066	ILFMNIUGVREDQI-LJAQVGFWSA-N	558.432	4.963	50	1	KJGF	
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@](C)(OC=C(C)C=O)[C@](C)(O)[C@H](C)C2	2356531308	VNJBCABAVWKCJS-RVSBYCHLSA-N	530.614	4.683	50	1	KJGF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)c1ccccc1[C@H](Br)[C@H]3Br)C(=O)C2	27305259	OBSODVFXWXEQLQ-DTTQMBTESA-N	559.364	4.959	50	1	KJGF	
COC(=O)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)CCC2(C[C@H]1C[C@H]3OC(C)=O)OOC(C)(C)OO2	49823119	MZFIIHNPEHRKFQ-XDSIPSJPSA-N	651.794	4.776	50	1	KJGF	
C/C1=C\[C@@H](OC(=O)C2CCCCC2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O	101752771	DDZYKANHDHWHFK-BGTQMMSHSA-N	620.815	4.508	50	1	KJGF	
CC(=O)Nc1ccn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C#N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n1	195043995	CWIYBDWSMFKVFG-YXYSEUPNSA-N	522.795	4.651	50	1	KJGF	
N#C[C@H](C(=O)NCc1ccc(Cl)cc1)[C@]1(CCl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587324217	PIICUPOLQNYKHW-HNVPCBRESA-N	513.352	4.977	50	1	KJGF	
COc1cc(OC)c2c(-c3ccc(Cl)cc3)c[nH]c2c1C(=O)NNC(=O)c1ccnc(Br)c1	653700804	MZMNNXMGVMDVPW-UHFFFAOYSA-N	529.778	4.738	50	1	KJGF	
O=C(O)[C@H]1Cc2cnccc2[C@@H](c2cccc(B(O)O)c2OCc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21	962568198	DODYCRZKIHELMA-NOCHOARKSA-N	626.474	4.690	50	1	KJGF	
CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@]2(CC=C4C#CCC5CCC6(CC5)C(=O)NC[C@H]6[C@@H]4C2)O3)C=C2N=CC=C21	150345534	UBGACFBNWDSEQS-ZZPAEBOQSA-O	969.077	4.732	50	1	KJGF	biogenic,in-vitro
Cc1cc2c(cc1O)[C@]1(C[C@H](C)CC3=C1[C@H](c1ccc4ccccc4c1)C(C#N)=C(N)O3)N[C@H](C(=O)O)C2	963473193	SEOFWPSCQPBBGJ-BPIDGYBUSA-N	507.590	4.840	50	1	KJGF	
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(=O)[C@H](C)CC)CC[C@]2(O)CCl)C1=CC(=O)OC1	2356346326	OJICUDLHEUVKBY-HDIQGWJVSA-N	671.224	4.683	50	1	KJGF	
CC=CCCCCC[C@@H]1C=C2[C@@]3(CC(=O)O)CC4=C(C(=O)OC4=O)[C@H]4[C@H]1C[C@H](C(=O)CCC=CC)O[C@@]24OC3=O	2356700501	PZLSMKXFWOLXHD-FUDKTJBNSA-N	552.620	4.514	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]2([C@@H](C)O)C#C[C@H]3C[C@H]4CC[C@@H](NCCSSCC5(CCCCC5)NC(=N)NC2)[C@@]2(C4)C[C@@H](CCN2)Oc2cc(c(CO)cc2O)C[C@@H]31	2356774313	VBJYPJZQYPBYDJ-YABUCHBLSA-N	842.182	4.750	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5cc(C[C@@H](CO)CCCO)c(=O)oc5cc1O2)[C@H]43	2356875674	ZSSCOYAGINOFDI-WVNDEOMPSA-N	833.086	4.667	50	1	KJGF	
CCC[C@H](C(=O)NN)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O	43523517	NAYNUYGVZDONJN-VJGNERBWSA-N	522.690	4.545	50	1	KJGF	
O=C(NCCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCc1cccc(CNC(=O)C23CC4C[C@H](C2)C2(OOC5(CCCCC5)O2)[C@H](C4)C3)c1	150595743	QRUXWUQZEGAMJW-VSAXAJKHSA-N	667.873	4.599	50	1	KJGF	
COC(=O)[P@](=O)(OC)OCCCn1c(=O)c(C)cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O	170056859	DLNDONLSMKZXLS-DISWPCPHSA-N	783.983	4.540	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1cccc(NC(=O)C(C)(C)CCl)c1	963153322	VNNDDJJHIQVFJZ-MZNJEOGPSA-N	508.040	4.857	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SS[C@H]1NC2=C4C5=C1CC=C5[C@@H]1CC[C@@H]5CCC(=C4[C@]51C[C@]1(O)[C@H](O)[C@H](O3)O[C@H](CO)[C@H]1O)CN2	2356862924	VCSDUHZBOWAMRT-IZTTXHDOSA-N	935.130	4.748	50	1	KJGF	
CNCc1ccc(CO)c([C@@H]2C=C[C@H]3CCC4=C5C[C@H]6C[C@H](CO)[C@@H](CCCO)[C@]5(CC4=O)[C@@]6(C)CCSSC[C@]34N=C(N)NC[C@@H]24)c1	85549197	BYQHGMHLJMNUOT-LGHRUBBHSA-N	695.008	4.689	50	1	KJGF	biogenic,in-vitro
COC(=O)[C@@H](CS)N(Cc1ccccc1)C(=O)CC[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3	101867301	YTECTWXLJCDTEL-UVDBUSMTSA-N	547.714	4.517	50	1	KJGF	
COc1cc(-c2cc3cc([C@H]4C(C#N)=C(N)OC5=C4C(=O)CCC5)cc(C)c3oc2=O)cc(OC)c1OC	299823484	DSRRIIZRHNXSQA-DEOSSOPVSA-N	514.534	4.609	50	1	KJGF	
C/C=C/C=N/N(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C1=NN=C(c2ccccc2)[C@H](c2ccccc2)N1	17210785	KTWWUYZVBLRENN-KBBDBNHDSA-N	511.498	4.612	50	1	KJGF	
O=C1[C@H](Cl)[C@@H](c2ccccc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccc(Br)cc2c1=O	42876529	HKNWJOVXMULYLN-NHCUHLMSSA-N	595.866	4.723	50	1	KJGF	
Nc1ccccc1C(=O)NCCCCCCNCCSSCCNCCCCCCNC(=O)c1ccccc1N	84428715	DMQOJKGUAQGLGM-UHFFFAOYSA-N	588.888	4.692	50	1	KJGF	
Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@H](Cl)[C@H]4c4ccc(Cl)cc4)c[nH]c3c12	103211601	OQKKTPDHHBUSOD-UYAOXDASSA-N	501.757	4.527	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@@H]2CCN(CCCOC)[C@H](CC)[C@H]2C[C@@H](CO)[C@H]1CCCO)C4	2356540388	WLNGDYMQSBIJOR-OXAJIUEESA-N	985.181	4.700	50	1	KJGF	
C[C@H]1C[C@H](c2nccs2)N2C(=O)[C@H](N(C)C(=O)C[C@@H](C)C(Cl)Cl)C[C@H](C(Cl)Cl)[C@H]12	2356793955	KUWJDEHSVNDTKO-BBWHYJIMSA-N	501.307	4.902	50	1	KJGF	
CSSCCC(=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	169347743	PREYECCVNXZPAZ-CQSHRALKSA-N	963.178	4.871	50	1	KJGF	
COc1ccc([C@]2(CCCCCCCl)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1OC	961784836	LUNWFXJVBVAVNI-FHFPRHJOSA-N	636.189	4.828	50	1	KJGF	
CO[C@@H]([C@@H](OC(=O)CCC1=C(C)C(=O)OC1=O)C(C)C)[C@H](O)CC(=O)[C@H](C)[C@H](O)CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H](O)[C@H](C)[C@H](CC[C@H](C)C(C)=O)O2	2356635833	LXLWLNOOTVYECO-YJVXTOIMSA-N	766.966	4.785	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@@H]([C@](C)(O)C1CCCCC1)C3	2356725274	BUXGWMCYDINRNT-JTOIWDEMSA-N	743.850	4.974	50	1	KJGF	
CCCNCCCc1ccccc1C=CC[C@H](C)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)O[C@H](C(N)=O)C(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@]2(C=O)OCSSC[C@H]1C1=CCN=C1	2356853891	RKJVDDNIVTUVGE-JWKPDVIMSA-N	972.172	4.720	50	1	KJGF	
N#C/C(C(=O)N1N=C(O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=C1\SCCN1c1ccccc1	49048630	BJFVPJOITLVOJD-LSGCYOEJSA-N	518.598	4.739	50	1	KJGF	
CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3ccc(F)cc3Cl)cc2F)ccn1	169345159	ASXICJDAFDMINP-AMVVHIIESA-N	540.962	4.781	50	1	KJGF	
C[C@@H](Br)[C@]1(c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C	963082191	WZFGMEUUNKBPAS-LWKXYHKZSA-N	587.467	4.921	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(O)CCNC)CCC=C(C)C	2356358604	SIXWZWKCKRDBBQ-NXZRQYCNSA-N	597.837	4.598	50	1	KJGF	
CCN(CC)c1cc(/C=C/C(=O)N2C[C@@H](CBr)[C@H]3C2=C[C@H](OC(=O)N2CCN(C)CC2)c2[nH]c(C)c(C(=O)OC)c23)ccc1OC	28107479	DHOCGCOMUBJWMH-OXFIKIJZSA-N	698.659	4.937	50	1	KJGF	
O=C1c2ccccc2-c2c(CCN3C(=O)c4ccccc4C3=O)c(CBr)nc3ccc(O)c1c23	586985632	WXXWBIFZMUQVIG-UHFFFAOYSA-N	513.347	4.885	50	1	KJGF	
COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)O[C@]2(O)c2ccc(OCCBr)cc2)cc(OC)c1OC	49767657	NJYBLOBYXABWFX-GDLZYMKVSA-N	599.430	4.613	50	1	KJGF	
C[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1I	100053107	UVBWMMOQMFEMPI-SIVQAPMWSA-N	586.378	4.843	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(NC(=O)CI)cc2)N1	587738133	KFQNHZUKIYEMEX-WYRIXSBYSA-N	517.180	4.759	50	1	KJGF	
O=CC1=COc2c(CCl)cc(Br)cc2[C@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962708639	ZYFLJFOIHICMJF-XLIONFOSSA-N	534.687	4.664	50	1	KJGF	
O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(/C=N/NC(=O)c4ccccc4)c3)cc1CC2	1911578035	LIBGFKZVXOPEFF-JRZNSJKLSA-N	619.697	4.725	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CCC[C@@H]2CN(CCCOC)CC[C@H]21)C3	2356690227	PTNZIOZAGAVXLG-FLWBXDFLSA-N	842.983	4.532	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCN[C]4C=C(C=CN4)[C@]4(CCC5(CCCC5)C4)C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356839959	WIUZILIMPXXKNV-UIROQTONSA-N	844.041	4.930	50	1	KJGF	
COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C)c(CN(C)C)c43)[nH]c2c(OC)c1OC	4392450	MVNAZJPBWZGBLB-OAHLLOKOSA-N	527.021	4.733	50	1	KJGF	
CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	28530332	IJSZWEWMVALCDK-MCGMGUOFSA-N	678.830	4.609	50	1	KJGF	
O=C1N[C@@H]2[C@H](CCCC/C(O)=N/S(=O)(=O)c3cccc(CNC(=O)C45CC6C[C@@H](C4)C4(OOC7(CCCCC7)O4)[C@H](C6)C5)c3)SC[C@@H]2N1	49777264	CNTDVQKMRFCKCD-NRZVOSGNSA-N	702.896	4.835	50	1	KJGF	
CCCN(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)[C@@H]3CC[C@H](C3)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)N[C@H](C)c1ccccc1	150610489	AXCLZXIULQFLJM-YEKSDDPRSA-N	735.971	4.597	50	1	KJGF	
COc1ccc(C[C@H](N=O)C(=O)NCCSSCCNC(=O)[C@@H](Cc2ccc(OC)c(Br)c2)N=O)cc1Br	169727945	SJNVCDUNZIISJG-BGYRXZFFSA-N	692.452	4.898	50	1	KJGF	
Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)OCc2ccccc2)c1=O	170071011	CKUQHNYRMSJWSE-FVMGJHLRSA-N	781.090	4.843	50	1	KJGF	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]([C@H]2CC(=O)SS2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	195197587	JNFGDMRIKRGVAF-DSFJHFMVSA-N	560.887	4.895	50	1	KJGF	
CN1C(=O)[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@]41CN2CC[C@@]3(C)O[Si](C)(C)C)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	253848931	CBODMSZVZPBUCU-KTHOBZMFSA-N	565.787	4.655	50	1	KJGF	
CCN(CC)S(=O)(=O)c1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587605889	FKOJQWCYQLNHNY-DHLKQENFSA-N	546.439	4.675	50	1	KJGF	
O=c1nc2oc(CCCCl)c(C#CCCCCl)c2cn1Cc1cn(-c2ccc(Cl)cc2)nn1	1772634879	BUHQWIQZJZRFKK-UHFFFAOYSA-N	504.805	4.814	50	1	KJGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CCl)C[C@@H]1CCCNC1=O	1857751507	YKZCRZPQPWXTBC-QMMMHVTISA-N	635.205	4.848	50	1	KJGF	
Cc1ncc(CO)c(/C=N/NC(=O)c2ccc(NC(=O)CC[C@@H](C)[C@H]3CC[C@H]4[C@H]5[C@H](C[C@H](O)[C@@]43C)[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@H]5O)cc2)c1O	1857760007	MSCFUEIDOUGRSP-GFOQSLNHSA-N	690.882	4.668	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)CCC[C@@H]2CN(CCCOC)CC[C@@H]21)C4	2356375521	GDDKITRLIFSTJG-JBEBFURLSA-N	869.021	4.704	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)CC3=CN[C](N)C=C3[C@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356807279	XARURIZNAGWZIT-RJQDOAKWSA-N	767.950	4.639	50	1	KJGF	
C[C@@]1(c2ccc(NC(=O)CI)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587573578	ZTQUIOGLWZVQBN-OFNKIYASSA-N	515.303	4.643	50	1	KJGF	
C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)c1ccc(N(CCCl)CCCl)cc1	1857767420	GTYNTQGSBZMRFS-NUAZLEHASA-N	604.527	4.552	50	1	KJGF	
CC(=O)O[C@@H]1CCc2cc(c(O)c(OC3CCCC3)c2)CN2C[C@@H](CC2=O)[C@H](CCNC(=N)N)CNC(=N)NCSSCCCCCC[C@@H](O)C1	2356529908	VZXYTVMJBQRUIM-WNNCOPHBSA-N	750.045	4.584	50	1	KJGF	
C[C@@]1(O)CCC[C@@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@H](c3ccc(NO)cc3)CC[C@@]6(O)C[C@@](CO)(N=C(N)N)CSS[C@@H]4CO)O[C@@H]21	85594329	AHEQQURTCKMJAS-OPYPJYNGSA-N	768.955	4.631	50	1	KJGF	biogenic,in-vitro
CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCSSCCC(=O)NN)c(=O)c3ccccc23)c(O)c1	587666091	PEUCVSTWZQOVEP-UHFFFAOYSA-N	571.769	4.967	50	1	KJGF	
C[C@H](Br)[C@]1(c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C	963082192	WZFGMEUUNKBPAS-USWTYSCLSA-N	587.467	4.921	50	1	KJGF	
N#C/C(C(=O)N1N=C(O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)=C1\SCCN1c1ccccc1	49048637	BJFVPJOITLVOJD-CGHUQSBPSA-N	518.598	4.739	50	1	KJGF	
O=C1C[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2c1ccc1c2CCCC1	587531734	IYNZIVFJMXOGFT-RUZDIDTESA-N	518.473	4.996	50	1	KJGF	
CCCC=C1OC(=O)C2=C1CC[C@H]1[C@H]2[C@]23CC[C@H]1C1=C2C(=O)OC3=CC[C@H](C)[C@H](O)SSCNC2=CC(=CCN2)[C@H]1CN1C(=O)C=CC1=O	2356864003	UUBIRLJIZSLIGH-NNGZVCFDSA-N	703.883	4.896	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C[C@]3(C)C(=O)O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]3[C@@]46OO5)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	103104293	MCOCJMVXOKYYFA-ZHMIVWSFSA-N	562.656	4.544	50	1	KJGF	
CN(Cc1ccccc1)CN1C(=O)/C(=N\NC(=O)c2ccccc2OCc2ccccc2)c2ccccc21	653726396	PVGJDQKJVMUVKC-OVXWJCGASA-N	504.590	4.836	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)[C@H](CCCO)[C@H](CCCO)C[C@H]2CN(CCCOC)CC[C@H]21)C4	2356369628	SKKYVODOTBDSFF-IEOBDZTESA-N	985.181	4.701	50	1	KJGF	
CNCc1ccc(CO)c(C[C@@H]2CNC(=N)N[C@]23CCCC2=C4C[C@H]5C[C@@H](CO)[C@H](CCCO)[C@@]4(CC2=O)[C@@]5(C)CCSSC3)c1	2356651544	RJHAAFQEDIIWOP-PBPGUNMFSA-N	670.986	4.562	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@H](O)N[C@H](C)Cc2cccc(c2)C1	2356770736	GSUHCZMNAZFXCE-CGRKGAOYSA-N	720.992	4.835	50	1	KJGF	
N#C/C(=C\c1ccccc1)C(=O)N1Cc2c(cc(I)c(OCC(=O)OCc3ccccc3)c2I)C[C@H]1C(=O)O	95606075	DZPSTPKTVOSFJI-ZSOQTWPFSA-N	748.311	4.963	50	1	KJGF	
CC(=O)O[C@H]1C[C@]2(C)C(=CC[C@H]2c2ccoc2)[C@]2(C)[C@H](OC(C)=O)C[C@H]3C(C)(C)OO[C@]4(O)C[C@H](OC(C)=O)[C@]3(C4)[C@@H]12	136669496	DQYDZOXSVLRFSU-LYHZLXSUSA-N	586.678	4.750	50	1	KJGF	
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccc(Br)cc3)ccc21	1857642892	AWYXUDWXPVGWIH-MHZLTWQESA-N	540.433	4.779	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356292008	CJGTUHLXTZFJKR-IOBDSYPQSA-N	744.936	4.534	50	1	KJGF	
Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@]1(CC=C[C@H]([C@@H]2CNC(=O)C24CCCCC4)C1)[C@H](OOC[C@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@H](O)[C@H](O)[C@@H](O)CO)C3	2356831884	JSNXEAWJVVCIOC-SYPHBGHKSA-N	905.998	4.640	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]2(CCCO)C(=O)O[C@@H]1C3	2356840315	MPSPCYVXDNMXMT-MACSUTCDSA-N	829.014	4.638	50	1	KJGF	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](Cl)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CO	40368898	KYYRPEWARYYNPS-KXFQXVLOSA-N	521.437	4.869	50	1	KJGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(S(=O)(=O)N(CC)CC)cc1)CC2=O	587487184	NCZJJCXUFJKFKM-QHCPKHFHSA-N	510.450	4.631	50	1	KJGF	
O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](CBr)(c2ccc(F)c(F)c2Br)N1	962628926	GGHWHHSZFNZBFG-DYVFJYSZSA-N	545.096	4.863	50	1	KJGF	
CO[C@H](CO)CC[C@@H]1CCCC[C@]12CC#C[C@@H]1NC(=N)N[C@H](C(C)C)CSSC[C@@H]1[C@H]1Cc3c4cc(c(c3O[C@H]1O)OCN2)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@H](O)CC4	2356368608	QQJJRPRITUDXIA-CSXTXSQBSA-N	949.246	4.951	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSS[C@H](CCO)c3cc(O)c(O[C@@H]4CCC5(CCCC5)C4)cc3CC[C@@H](OCO)C[C@H]2O)cc(OCO)c1O	2356375140	SCBLCDLJILPHEV-DKDAICOESA-N	724.935	4.984	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC2=C3CSS[C@H]4C[C@@H](C#CC2)[C@H](NC)[C@@H]2CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]3[C@@]13Cc1cc5ccc(=O)oc5cc1O3)[C@@H]42	2356816111	CXSLUXNLHYMCRZ-NJTNYBAYSA-N	752.959	4.747	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H]([C@@](C)(O)C2CCN(CCCOC)CC2)O3)O1	2356819533	FCOICCFYNWZTPN-WLURRDOOSA-N	810.985	4.806	50	1	KJGF	
CCOC(=O)[C@H](Cl)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(C)C	587618473	RLFGZHWROVQMJN-LJQANCHMSA-N	509.968	4.852	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]3(CBr)c3ccsc3)c(O)c2C(=O)O1	962939463	ZDJSXIDUQVTYIJ-HBCAQSKKSA-N	590.879	4.999	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@](C)(C(=O)OCCCCOC(=O)[C@@]3(C)O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]3[C@]64OO5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1857768547	KRBAQMVAKBNBJM-NZFKARRHSA-N	650.762	4.862	50	1	KJGF	
COc1ccc([C@H]2C(C#N)=C(/N=C/c3ccc(N(C)C)cc3)Oc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc32)cc1	84711210	MNZFRVJDXDFHSA-VURDCNJBSA-N	586.699	4.987	50	1	KJGF	
CC1(/C=C(\C#N)C(=O)N2CCC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)COC1	224314508	BMFRDFRBBMJVMK-ACSPXDACSA-N	553.598	4.657	50	1	KJGF	
Cc1cc2c(cc1O)[C@](CBr)(c1ccc(C(F)(F)F)c(Br)c1)N[C@H](C(=O)O)C2	963529851	ZFPZHYURACSFQT-YJBOKZPZSA-N	523.143	4.719	50	1	KJGF	
CC(=O)OC[C@H]1O[C@@H](OC(=O)Nc2ccc(OC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1857639340	OCJDHXBUFGUCGJ-YFLZBMDASA-N	729.582	4.937	50	1	KJGF	
O=C(Cc1ccccc1)O[C@H]1CCC[C@H]2C[C@@H]3C(=O)N4[C@H]5C(=COC=C[C@H]5OC(=O)Cc5ccccc5)C[C@]45SS[N@@+]3(C5=O)[C@@H]21	2356826475	HXOOOADLZZZVBR-KXXPDIJSSA-N	645.779	4.628	50	1	KJGF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](Cl)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CO	40368897	KYYRPEWARYYNPS-XVBJYKFMSA-N	521.437	4.869	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@@H](Cl)[C@H]1c1ccccc1Cl	98083597	AUYFIGJFYHRYFC-FCHUYYIVSA-N	513.406	4.874	50	1	KJGF	
C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@@H]%11C[C@@H]%10O[C@@H]9C[C@@H](C)[C@@H]8O[C@@H]7C[C@@H]6O[C@]5(C)C[C@@H]5O[C@@H]5[C@@H]4O[C@@H]3C[C@@H]2O1	261187561	XXPMBLWPRXRSBN-YLVXXNKGSA-N	911.095	4.683	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1	587841500	QUVGTEBSPKSUJB-QKKBWIMNSA-N	546.300	4.545	50	1	KJGF	
COc1cc2c(cc1OC)[C@](c1ccc(C)cc1)([C@H](Br)CC(=O)O)N(C(=O)c1ccccc1N)CC2	963154707	DOFVGSWJGABBGS-LEAFIULHSA-N	553.453	4.775	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)C[C@H]1C=C(CN[C@@H](C)CCOC)CCC1	2356366858	RNTHYRRWJDWFBY-DFLUVWSPSA-N	656.949	4.945	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C1=C(C=O)CCC[C@@H]1C[C@]2(O)CCNC)CCC=C(C)CNCC	2356427148	QAMCPTKAFMIBNV-ZFYBTFIISA-N	598.869	4.539	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4c(c3)=CCN=4)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@H]([C@](C)(O)[C@H]2CCN(CCCOC)[C@@H](CC)C2)O3)O1	2356846933	ORZWFROTDZKFPF-FQNJLKMDSA-N	869.065	4.803	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(/C)C2	169361330	ZLUUPZXOPGORNG-WNJIXLCESA-N	784.394	4.916	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]23[C@H]4C(=C(C)C=O)[C@@H](C=C[C@]4(CCO)C=C[C@]12O)C[C@]3(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@@](C)(CCOC)Cc2cccc(c2)C1	2356747397	PNHPQWGCQWDVKS-VXSQAWPASA-N	871.169	4.978	50	1	KJGF	
CCCC=C1OC(=O)C2=C1CC[C@H]1[C@H]2[C@]23CC[C@H]1C1=C2C(=O)OC3=CC[C@H](C)[C@H](NC[C@H](C)O)SSCNC2=CC(=CCN2)[C@@H]1CN1C(=O)C=CC1=O	2356853703	RIPLORCEOFNLMC-YXMUDESVSA-N	760.979	4.874	50	1	KJGF	
CC(C)[C@@H]1OC(=O)[C@@H](C)[C@H](CCC[C@@H](C)Cl)OC(=O)c2csc(n2)[C@H](O)COC(=O)c2csc1n2	205660828	MBWMZYZBCQWQOJ-VGVSJJQXSA-N	545.079	4.703	50	1	KJGF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](CBr)(c1nccnc1SC)N2C(=O)OC(C)(C)C	962709596	ODPMFEHMTUWHIV-DNQXCXABSA-N	552.466	4.627	50	1	KJGF	
COc1cc2c(cc1OC)[C@](CBr)(c1ccc3c(c1)CCC(=O)N3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963817782	PWCQAMODVMPNDP-HKBQPEDESA-N	602.485	4.976	50	1	KJGF	
O=C1c2ccccc2C(=O)c2c(NCCN3CCC[C@H]3CCl)ccc(NCCN3CCC[C@H]3CCl)c21	58563014	JNZQPCCVUTUACY-PMACEKPBSA-N	529.512	4.692	50	1	KJGF	
COc1ccc([C@H]2CN(C(=O)c3cc(Cl)c(O)c(Cl)c3)C[C@@H]2C(=O)NCCSSCCN(C)C)cc1	618017186	HTOMXSZXRWJVRV-UXHICEINSA-N	572.580	4.623	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)[C@H]2C=C[C@@H]3CN(CCCOC)CC[C@]31CC[C@H]2CCO)C4	2356359529	MWDRQPHQJVXUEG-WPLIJWORSA-N	951.123	4.869	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCN[C]4C=C(C=CN4)[C@]4(CCC5(CCCC5)C4)C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356839957	WIUZILIMPXXKNV-RTHDANRDSA-N	844.041	4.930	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@]2(C=O)OCSSC[C@H]1C1=CCN=C1	2356854144	RLXFJNFULVMJHU-PXXXUZDGSA-N	829.970	4.934	50	1	KJGF	
COc1cccc(/C=N/NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@H]4O)c1OC	52956428	NTRXYKHLNHUBEC-VZEDUDFJSA-N	570.771	4.532	50	1	KJGF	
COc1ccc([C@@H]2C(C#N)=C(/N=C/c3ccc([N+](=O)[O-])cc3)Oc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc32)cc1	84711208	BLHLNMCJQYEUIL-QMBVZLLKSA-N	588.627	4.829	50	1	KJGF	
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@@]31N[C@@H](C)Cc2ccc(F)c(Br)c21)C4(C)C	587848441	ILJSVRMMZMHUNV-CRCMSSKTSA-N	560.504	4.555	50	1	KJGF	
COc1ccc2c(c1OC)[C@]1(C(=O)N(CCCl)c3cc(Br)ccc31)N(C(=O)c1ccccc1N)CC2	963146301	QIGSFFPEDCGHJM-HHHXNRCGSA-N	570.871	4.576	50	1	KJGF	
Oc1ccc2c(c1)[C@](CBr)(c1ccc(Br)c(F)c1I)NCC2	963340030	FBBKLYPALITSCE-INIZCTEOSA-N	540.996	4.683	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C1=C(C=O)CCC[C@@H]1C[C@]2(O)CCNC)CCC=C(C)CN[C@@H](C)CCOC	2356352028	LCJRIEFNLOXWQC-YSORJUEOSA-N	656.949	4.945	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)[C@H](CO)C=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)CC3=C(C=C(N)NC3)[C@@H]2[C@]12Cc1cc3cc(C4(CCO)CCCCC4)c(=O)oc3cc1O2	2356872281	YRBBVKXMNSDNDU-FEXWOMFCSA-N	955.209	4.642	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H]3/C(=C(/C)C=O)[C@@H](C=C[C@@H]3CCO)C[C@@]2(C)O)[C@@H]1O)CCC=C(C)C	85544617	BBRSMPWBTYRUPL-REANWWTISA-N	510.715	4.992	50	1	KJGF	biogenic,in-vitro
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2	299818656	ZLUUPZXOPGORNG-UBNKWAQPSA-N	784.394	4.916	50	1	KJGF	
COc1ccc(C(=NNC(=O)NNC(=O)NCCC[C@H](C)Nc2cc(OC)cc3cccnc23)c2ccc(OC)cc2)cc1	299828275	UHBXFYHKZIWKRI-NRFANRHFSA-N	599.692	4.807	50	1	KJGF	
COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)CNC2=O)cc1Cl	169371974	YRLUIEGKKADCLF-GJVCOWAFSA-N	704.692	4.898	50	1	KJGF	
COC(=O)c1ccc(-n2c(O)ccc2O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)c(O[C@H]2CCOC2)c1	587926743	NLBCGTOOLHMFQZ-LDGIQYLHSA-N	585.650	4.724	50	1	KJGF	
COc1ccc2c(c1OC)[C@@]1(C(=O)N(CCCl)c3cc(Br)ccc31)N(C(=O)c1ccccc1N)CC2	963146302	QIGSFFPEDCGHJM-MHZLTWQESA-N	570.871	4.576	50	1	KJGF	
CCC[C@@]1(c2ccc(Cl)c(B(O)O)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	963241464	TZEXEBOAHFWETG-IPZQJPLYSA-N	701.881	4.846	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@H]6CC[C@@H](C[C@H]61)[C@H](CCCO)[C@]52CC4=O)CCNC(=N)N3	2356358951	AIWCHFLKKZMMOD-XZRHZDOUSA-N	503.778	4.909	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OCCCO)[C@@H]2CCC[C@](C)(O)[C@@H]2O3)O1	2356367988	HWLCGRUCMKLQME-SOCXQSJTSA-N	671.743	4.900	50	1	KJGF	
CC[C@@H]1CCC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2CC2=CN[C@H]3NCC[C@H](SSC1)C3=C2	2356857473	SJAWBMIMOSYFNM-FBYAJWIBSA-N	514.713	4.788	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@]12CC[C@]3(CCCO)/C(=C(/C)C=O)CC[C@](O)(CCNC)[C@@]3(CC1)[C@@H]2O)CC/C=C(\C)CNCC	103574691	XSKPGEISLREDPD-KCBBSUDJSA-N	598.869	4.684	50	1	KJGF	biogenic,in-vitro
Cn1c(-c2ccc(C=N[N]C(=O)c3ccc(C(=O)[N]N=Cc4ccc(-c5c[n+]6ccccc6n5C)cc4)cc3)cc2)c[n+]2ccccc12	377852793	CVTXPADPUDRFDO-UHFFFAOYSA-N	630.712	4.732	50	1	KJGF	
CC(C)(C)[C@]1(CNC(=O)CBr)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963013001	HUPVNQMDKHUKIK-IBVKSMDESA-N	560.876	4.726	50	1	KJGF	
CCOP(=O)(OCC)[C@H](NNC(=O)CSc1nnc(-c2ccncc2)o1)c1ccc2ccccc2c1	1857595277	AJPVIDKUGXLYRZ-QHCPKHFHSA-N	527.543	4.963	50	1	KJGF	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C(\C#N)C(=O)Nc2nnc(Cc3ccccc3)s2)cc1	1911572271	SLWONIKWEMEVRZ-LTGZKZEYSA-N	516.604	4.751	50	1	KJGF	
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@]45C[C@H](O)[C@](O)(CO)C[C@]4(C)[C@H]3CC[C@@]12CCc1cc(O)cc(c1)N1CC[C@]2(C1=O)[C@H](CCC[C@H]2CO)CSS[C@@H]5O	2356368026	KMSZXKYBPTVDNC-BATNGJRZSA-N	900.210	4.898	50	1	KJGF	
CCCNCCCc1ccccc1C=CC[C@H](C)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)O[C@H](C(N)=O)C(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@]2(C=O)OCSSC[C@@H]1C1=CCN=C1	2356853892	RKJVDDNIVTUVGE-NQVCVXADSA-N	972.172	4.720	50	1	KJGF	
O=C(CN(/N=C/c1ccc(Cl)cc1Cl)C(=O)c1ccncc1)N1CCN(c2cccc(Cl)c2)CC1	28343952	SPBJGUZHFDGOTA-OKCVXOCRSA-N	530.843	4.867	50	1	KJGF	
C/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	85594608	VVAMVNUMPOLWEV-JSVCDOBRSA-N	675.829	4.727	50	1	KJGF	biogenic,in-vitro
Cc1ccc(S(=O)(=O)n2ccc([C@]3(CCl)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)cc1	587606384	HOARQEJDXXYXJL-BVAGGSTKSA-N	509.967	4.835	50	1	KJGF	
CCC=CCC=CC=CC=CC=C[C@@H]1OC(=O)CC[C@H](Cl)C=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]3CC[C@H](O)[C@H](C)O3)[C@@H](C)O2)[C@H](C)O1	2356663473	HSTVDLJXYWTSDW-BYTXBCHFSA-N	767.353	4.831	50	1	KJGF	
C=C1CO[C@H]2[C@H]1C[C@H](OC[C@@]13C[C@@H]4[C@H](C)[C@H](Cl)C[C@H]4[C@@]4(C=O)C[C@@H]1C=C(C(C)C)[C@]43C(=O)O)O[C@@H]2C	66120271	OFLZRRPTCKISFB-SHWNUAPTSA-N	519.078	4.851	50	1	KJGF	in-vitro
Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]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-c1ccc(C(C)(C)C)cc1	587284140	JNVUEHCBBJHCBW-KKYFWQMWSA-N	720.215	4.735	50	1	KJGF	
Cc1cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587545688	SCTAYLCFWYGZMZ-VVFBEHOQSA-N	585.016	4.537	50	1	KJGF	
N#CC1=C(NCCC(=O)NCCOCCOCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O	1857614760	SXKROLVLGUDXTB-YTTGMZPUSA-N	865.763	4.827	50	1	KJGF	
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](OC(=O)NCCCl)([C@@H]1CSC(=O)N1)C2	101136989	CHHHDCFJTWVFPK-ODVPECJOSA-N	527.083	4.832	50	1	KJGF	
COc1ccc([C@@H]2[C@H](Cl)C(=O)N2c2ccc(OCC(=O)N/N=C3\C(=O)N(CN4CCCCC4)c4ccccc43)c3ncccc23)cc1	1911577768	DHXZUMLILDHZPC-QAEKEBFOSA-N	653.139	4.628	50	1	KJGF	
C=C1C=CC=C([C@@H]2CC[C@]3([C@H](CCCO)C(=C(C)C=O)CC[C@]3(C)O)[C@@H]2O)COCC#CCC(C)=CC[C@@H]1NCC	2356371467	KBPHHQNEGAKPRT-JLPFONFVSA-N	565.795	4.970	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@H](O[C@@H]2C=C[C@H](C)[C@@H]3C=C[C@H]4[C@H]([C@@H](C)C[C@@H](C)[C@H]4O[C@@H]4C[C@H](OC(C)=O)[C@H](O)[C@H](C)O4)[C@]3(C)C(O)=C3C(=O)O[C@@]4(CC(C=O)=C[C@H](O)[C@H]4C=C2C)C3=O)C[C@@]1(C)[N+](=O)[O-]	2356837463	CJWOJYUQTRKAKJ-RHSVIIQYSA-N	955.064	4.515	50	1	KJGF	
N#CC1=C[C@@H](NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)CC=C1n1cccn1	36352004	QPBTXFXXYZMNDD-NQPYUKKHSA-N	516.665	4.898	50	1	KJGF	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1	43122267	TUHOVSQYVZAKQV-VEFZLNFISA-N	507.638	4.515	50	1	KJGF	
NCCCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)CCCC(=O)Nc3ccc4oc(C(=O)N5C[C@@H](CCl)c6ccc(O)cc65)cc4c3)c[nH]2)c[nH]1	95535799	PEBUGKDFGBHDSR-OAQYLSRUSA-N	744.209	4.641	50	1	KJGF	
COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)NNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc2c1)C(C)C)C(C)C	150549376	IVCFPGXTZDVCDC-DRUJIRIJSA-N	970.219	4.981	50	1	KJGF	
CSSCCC(=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	169359580	TYXGCFZRHIEPBA-HMGBMIHXSA-N	920.109	4.805	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1ccccc1)[C@@H](Cl)C(=O)Nc1ccc(Cl)cc1	961948071	GCJFBNIYJCTARQ-WYODCFETSA-N	659.570	4.521	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCC1(O)CCCCC1)SSCNc1cc(ccn1)CC[C@]1(O)[C@H](O)[C@H](O3)O[C@H](CO)[C@H]1O	2356301490	WMIIKWNRVCYBJD-ZEPIGWJDSA-N	861.048	4.970	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)[C@H](CCCO)C[C@@]2(C)O)CCC=C(C)C	2356545707	XBABXNPBODWVDZ-RPSZECRNSA-N	544.773	4.969	50	1	KJGF	
CN[C@@H]1[C@H]2C=C[C@@H](C[C@H]([C@H](C[C@H](OC(=O)[C@]34CCCC[C@@H]3CCC(=O)N4)C3(Cc4ccc(O)c(OC)c4)CCNCC3)OC(C)=O)CC[C@@](C)(O)CSS2)[C@H]1O	2356748822	TZXMBCFYGWMMLU-UFVDYQJFSA-N	818.112	4.822	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSSC[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@@]6(CO)C=C[C@H]([C@@]41C2)[C@@](O)([C@@H]5O)[C@H]6O)NC3	2356856364	RZZQCXLMUGQTCW-DUAJLKETSA-N	923.119	4.749	50	1	KJGF	
CCN(CC)CCNc1nc(-c2ccc(NC(=O)N/N=C/c3ccc(O)c(O)c3)cc2)nc2ccsc12	299832258	FPBHDFNYYJYBKG-LQKURTRISA-N	519.631	4.679	50	1	KJGF	
COc1ccc(C2=C(NC(=O)CCl)Oc3ccccc3[C@]23N[C@@H](C(=O)C(F)(F)F)Cc2ccccc23)cc1	962715016	SPYHVFRZBQTQNE-ZBLYBZFDSA-N	542.941	4.701	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CC)CN3C(=O)CC3=CN[C](N)C=C3[C@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356310981	YYFWDXQJULWZLS-WNPRGJMGSA-N	704.891	4.927	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@@]13C[C@]4(O)[C@H](O)[C@H](Oc5cccc6c5C(=O)[C@@]5(CSS[C@H]7CC(=C[C@H]12)C1=C(NCC=C13)N7)C(O)=CC(Cc1cccc(CO)c1)=C[C@@H]5C6=O)O[C@@H](CO)[C@H]4O	2356834379	KMSKDLJLVQUFMJ-GJYRBNRSSA-N	909.092	4.502	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356837884	LOAJLUTZQQBSJX-YKURQVDLSA-N	671.841	4.932	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC(=CCN4)C4(CCCC4)C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)C(O)=CC(CC3CCCCC3)=C[C@@H]12	2356857588	SKLPMUIRIFBNGG-YMJIZAFPSA-N	766.979	4.833	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(/C(C#N)=C(/c2ccc(F)cc2)N2CCOCC2)N1	587731677	HYZNGBRILLUIKH-BUIOKNEJSA-N	522.821	4.963	50	1	KJGF	
CO[P@](=O)(F)CCCCn1cc(CNS(=O)(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)nn1	49762719	TVTLJNZVFKNGDY-PKJMOBASSA-N	537.558	4.827	50	1	KJGF	
O=C(O)CC[C@H](NC(=O)Oc1ccc(COC(=O)Nc2ccc(N(CCI)CCI)cc2)cc1)C(=O)O	95615425	ODGLWPXVDRLBAJ-FQEVSTJZSA-N	739.301	4.518	50	1	KJGF	
O=S(=O)(CCCCl)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1	1857773816	BEEQSJMIBJVSRU-NSCUHMNNSA-N	519.498	4.836	50	1	KJGF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@]56C[C@@]7(C[C@@H]8COC[C@](CCCO)(CSSCO4)[C@@H]85)CC4(CCCC4)C[C@@H]7NN6)[C@@H](O)[C@H]3O)c2c1O	2356363758	PHSZUWUIONHFMJ-HIVRRSOMSA-N	873.100	4.832	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1C[C@H]3C[C@@H]4C[C@@]5(CO)O[C@H]6Oc7cccc8c7C(=O)[C@@]7(C(O)=CC(Cc9cccc(CO)c9)=C[C@@H]7C8=O)[C@H](CCCO)SSCNC7=CC(=C3CN7)[C@@]1(C2)[C@H]4[C@](O)([C@@H]5O)[C@H]6O	2356866078	WDYIWFUELGFXRH-BGBYTZIQSA-N	995.226	4.970	50	1	KJGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34CC[C@]5(C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	255273394	VOCXDRSORWGXMU-AGBBTXFXSA-N	592.814	4.522	50	1	KJGF	
CS(=O)(=O)N1CCCc2cc([C@]3(CCl)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc21	587369490	JIXSQZWBQIRZGT-RSXGOPAZSA-N	515.990	4.737	50	1	KJGF	
CCOC(=O)c1c(NC(=O)CCl)sc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587612653	KHXVLKDUGDNOIG-KBMIEXCESA-N	515.971	4.993	50	1	KJGF	
COc1ccc([C@@H]2C(C#N)=C(N)OC(C)=C2[C@@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc1	963158061	MOCJJPMOIPCKAE-SYBRLPANSA-N	566.658	4.990	50	1	KJGF	
COc1cc(C(=O)NN/C(C)=C2\C(=O)c3ccccc3[C@]23c2c(ccc(OC)c2OC)CCN3C(=O)c2ccccc2N)cc(OC)c1OC	963160580	RYQVUIPBEPZIIF-SZTVWVHTSA-N	678.742	4.659	50	1	KJGF	
COc1ccc(N2C(=O)/C(=C/c3ccc(F)cc3)S/C2=N\NC(=O)c2cc3ccccc3oc2=O)cc1	1857556989	DQPWZPUYWABSPF-XRRXZQNGSA-N	515.522	4.763	50	1	KJGF	
CC(C)[C@H](C)C=C[C@H](C)[C@H]1CC[C@@H]2[C@@]1(C)CC[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@@]34CC[C@@]21OO4	2356517812	VOCXDRSORWGXMU-MXEFUXSCSA-N	592.814	4.522	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C3C#CCC4CCC5(CC4)C(=O)NC[C@@H]5[C@H]3C1)O2	2356853448	RGMCLTIRWRVZPF-VPPJTYHSSA-N	970.085	4.822	50	1	KJGF	
C[C@]12CCSSC[C@H](N=C(N)N)CC[C@H]3CSSC[C@@H](CCO)[C@@H]4CC[C@@H]1CC1=C3C(=O)C[C@@]142	103525220	UTPKMLSOHZHCPO-JAYXVMSMSA-N	541.874	4.896	50	1	KJGF	biogenic,in-vitro
CC(C)(F)[C@@H](Br)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1	587087081	LPLFVHTYGJVFCG-INIZCTEOSA-N	513.350	4.718	50	1	KJGF	
COc1ccc([C@@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1OC	587673251	LSYZNVRAFWSYAM-PRWKNARSSA-N	503.206	4.787	50	1	KJGF	
COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)ccc1NC(=O)COc1ccc(OC(F)(F)F)cc1	27650784	JZTYPAIIQBZWAF-XKJRVUDJSA-N	537.878	4.734	50	1	KJGF	
CN(C(=O)c1cc(NC(=O)CBr)cc(NC(=O)CBr)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1	95612680	MAOLXUSBMGMFTA-VMRHIXFOSA-N	760.311	4.685	50	1	KJGF	
CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1NNC(=O)c1ccncc1	113479131	FNSIBCRIAVIWMR-IADYIPOJSA-N	520.581	4.954	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@@]2(O)CCNC)CCC=C(C)CN[C@@H](C)CCOC	2356457339	MWBNXKQAPINJTO-BWHDSKRPSA-N	654.933	4.576	50	1	KJGF	
CC(=O)OC=CC(=COC(C)=O)[C@@H](CC=C(C=O)C[C@@H](C=C(C)CCC=C(C)C)OC(C)=O)OC(C)=O	2356550703	XZOGRCCLWBRJHG-VSGBNLITSA-N	518.603	4.972	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356816808	JFOXACFCHKFWRW-SJWBFUHRSA-N	646.811	4.929	50	1	KJGF	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccco1)C(=O)CCl	36385209	WOFMFGQZHJDGCX-OKFPDWIHSA-N	521.437	4.869	50	1	KJGF	
COc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/NC(=O)OC(C)(C)C)CC(C)C)oc12	45227321	WEEJSIOFAQYWFR-GXYCFVBLSA-N	516.639	4.627	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@@H](Cl)[C@@H]1c1ccccc1Cl	98083598	AUYFIGJFYHRYFC-VXKWHMMOSA-N	513.406	4.874	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2	195156423	ZLUUPZXOPGORNG-PNOGNDEXSA-N	784.394	4.916	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@@](CCNC)(CCOC)Cc2cccc(c2)C1	2356360259	BVCLWNSJCAGOGM-DYVIRLCHSA-N	860.190	4.896	50	1	KJGF	
O=C(NCCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCc1cccc(CNC(=O)C23CC4C[C@@H](C2)C2(OOC5(CCCCC5)O2)[C@H](C4)C3)c1	49777149	QRUXWUQZEGAMJW-HHBFJOSRSA-N	667.873	4.599	50	1	KJGF	
O=C(O)CC[C@H](NC(=O)Oc1ccc(COC(=O)Nc2ccccc2N(CCI)CCI)cc1)C(=O)O	95615396	NVDBLEYKPFUPJV-IBGZPJMESA-N	739.301	4.518	50	1	KJGF	
O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CBr)(c2cncnc2)N1C(=O)OCC1c2ccccc2-c2ccccc21	963230726	HRZPTLOTQWEGCP-QABMSTFYSA-N	676.436	4.898	50	1	KJGF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl	40651504	WOFMFGQZHJDGCX-XVBJYKFMSA-N	521.437	4.869	50	1	KJGF	
COc1ccc(/C=N/NC(=O)c2ccc(Nc3ccccc3C(=O)N/N=C/c3ccc(OC)c(OC)c3)cc2)cc1OC	64490471	ZYWZJZZYXFDCTB-ZXHXELASSA-N	581.629	4.992	50	1	KJGF	
COc1cc2c3c(n(C)c(=O)c2cc1OC)-c1cc2c(cc1/C3=C/CCCI)OCO2	100877831	IOHJNQPDGUGBMV-MLPAPPSSSA-N	531.346	4.912	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(C(N)=C(c4ccccc4)S(=O)(=O)N3C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	195096562	NLJUYXUSVFJHGJ-PGNSTBFXSA-N	693.028	4.507	50	1	KJGF	
CNC(=O)[C@@H]1Cc2ccccc2[C@]2(CCCC(=O)[C@@H]2Br)N1C(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO	963947331	MZNFIQAJZKANBQ-TXPZNWJNSA-N	650.661	4.535	50	1	KJGF	
C=CCOc1c(OC)cc(/C=C(\C#N)n2cc([N+](=O)[O-])nc2C)c2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCO4	1857568137	DLBDUSRANXWECU-UYXARPDVSA-N	541.564	4.579	50	1	KJGF	
COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(NCCN)c3ccccc43)[nH]c2c(OC)c1OC	5582600	UWHROINBNRNEPL-MRXNPFEDSA-N	509.006	4.700	50	1	KJGF	
O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CC3C[C@@H](C1)C(I)[C@H](C3)C2	71316110	RTVFEMSFRIRUKX-ZNVPCFBMSA-N	586.518	4.572	50	1	KJGF	
COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(O)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1	299825540	MQOZCTADCBDYAG-XICOUIIWSA-N	588.636	4.674	50	1	KJGF	
CC[C@H](C)C[C@@H](C)/C=C(/C=C(C)/C=C/C=C/C=C/C=C/C=C/C=C/C1=C(C(=O)O)[C@@H]2OO[C@@H](CO)[C@H](O)[C@H](O1)[C@@H]2O)C(=O)O	255211828	GDJRVRUVAQEGIE-HOJSEROTSA-N	612.716	4.504	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356804457	NVGLVLODXGJHJN-HWWMVBTPSA-N	713.902	4.681	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](CBr)(c1ccc3c(c1)OCCCO3)N(C(=O)c1ccccc1N)CC2	963145164	WRWYKJURQJGXJB-MUUNZHRXSA-N	553.453	4.784	50	1	KJGF	
NCCC(=O)N1Cc2ccccc2-c2nnn(-c3cc4ccc(OCCBr)cc4oc3=O)c2-c2ccccc21	1772593882	PIAWQJNQKYXLFC-UHFFFAOYSA-N	586.446	4.677	50	1	KJGF	
C/C=C(\C=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O	255235967	MPNANMSQFJADEE-CHABLAHESA-N	730.936	4.819	50	1	KJGF	
CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=C(\C#N)C(=O)Nc3nnc(-c4cccs4)s3)c2)cc1	1911576756	JELZIDQSVCSDFM-SFQUDFHCSA-N	551.631	4.538	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CCC[C@H]2CNCC[C@H]21)C3	2356362387	CIOLYMLDEWYIHP-HFSYSCMFSA-N	696.797	4.812	50	1	KJGF	
Cc1onc(-c2ccccc2)c1CN([C@@H]1C[C@@H]2CC(C#N)=CC=C2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1	42807678	AKNRMXWWJLCGHB-IZZNHLLZSA-N	581.702	4.598	50	1	KJGF	
CN(C(=O)OCc1ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1ccc(N(CCI)CCI)cc1	95615388	YMWXAXTYYGHHCN-NRFANRHFSA-N	752.344	4.576	50	1	KJGF	
CC(C)(/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)CN1CCOCC1	223571344	BDPWIGGZFFKIMV-WLUIYZDRSA-N	624.721	4.806	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cccc(-c3ccc(F)cc3F)c2)C1	618011784	JCRFBJXNHQUQOR-FQEVSTJZSA-N	507.672	4.543	50	1	KJGF	
O=C(O)c1cccc2c1CCN[C@@]2(CBr)c1ccc(Br)cc1I	963123091	PFIDPMZXKRXLNR-QGZVFWFLSA-N	551.016	4.536	50	1	KJGF	
Cc1ccc([C@@H]2[C@H](Cl)C(=O)N2c2ccc(OCC(=O)N/N=C3\C(=O)N(CN4CCCCC4)c4ccccc43)c3ncccc23)cc1	1911579105	LYXYMLJFFKJWPX-QAEKEBFOSA-N	637.140	4.928	50	1	KJGF	
CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3ccc(S(C)(=O)=O)cc43)cc2c1	49678843	CNKSSIIIWWYHBN-KRWDZBQOSA-N	571.055	4.556	50	1	KJGF	
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(OC(=O)c1ccco1)C(=O)CCl	118922745	MCMFCFJBMGDFKH-ZULDAHANSA-N	504.982	4.600	50	1	KJGF	
CCOC(=O)CSc1nnc(COc2ccccc2C2=NO[C@H](c3ccc(Cl)cc3Cl)C2)n1NC(=O)CCl	653696848	JRPCJSAJNVGJEM-FQEVSTJZSA-N	598.896	4.994	50	1	KJGF	
COc1cc2c(cc1OC)[C@@](C(C)=O)([C@H](C)Br)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2	962684040	YOPNZSXKIDEVMI-XMHCIUCPSA-N	514.338	4.989	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](CCl)(c1ccc(C(F)(F)F)cn1)N(C(=O)c1ccccc1N)CC2	963142413	PNUOBPGDLDGCKD-XMMPIXPASA-N	505.924	4.881	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@]2(C(C=O)=COc3cc(Cl)ccc32)N1C(C)=O	963316908	OMGSRNYGZSPVSD-RLYYAAKVSA-N	762.193	4.862	50	1	KJGF	
CCc1ccccc1C=CC[C@H](C)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)O[C@H](C(N)=O)C(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@H]2OCSSC[C@H]1C1=CCN=C1	2356839530	LVJNIFNCCVTUQE-IZOWIKRFSA-N	873.039	4.781	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSSC[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@H]2O[C@@]3(CO)CC[C@@H]1[C@@](O)([C@@H]2O)[C@@H]3O	2356840757	MUEPZOGAFLUOHS-DDQJUMPTSA-N	899.097	4.583	50	1	KJGF	
O=[N+]([O-])c1cc(O)c(O)cc1CNCCCCCCNCCSSCCNCCCCCCNCc1cc(O)c(O)cc1[N+](=O)[O-]	29396957	IBYZMLGHBSKPAW-UHFFFAOYSA-N	684.882	4.886	50	1	KJGF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN/C=C3/C(=O)C[C@H](Cl)C3=O)cc1Br)[C@@H]2O	150544551	YNMCLVMISHJRBL-JRVYACITSA-N	875.587	4.615	50	1	KJGF	
CCN(c1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1)S(C)(=O)=O	587369997	SKCAIBZEVSZGMF-ZCYQVOJMSA-N	503.979	4.810	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	587611141	ZKAUPDLTXXCKSW-IGKIAQTJSA-N	539.009	4.543	50	1	KJGF	
Cc1ccnc2c1CCN[C@]2(CBr)c1ccc(Br)c(F)c1I	963073270	PMUQEKHKWLIXTH-MRXNPFEDSA-N	540.012	4.680	50	1	KJGF	
COc1cc2c(cc1OC)[C@@H](c1ccc(C(=O)Cl)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963805720	FPEKDBGVXNOFPA-RUZDIDTESA-N	502.954	4.921	50	1	KJGF	
N=c1n(CC(=O)N/N=C/c2ccc(/C=N/NC(=O)Cn3c(=N)n(Cc4ccccc4)c4ccccc43)cc2)c2ccccc2n1Cc1ccccc1	27640786	ZDDAKQPWRVFDEW-ICAJEHQKSA-N	688.796	4.555	50	1	KJGF	
O=C(O)CC[C@H](NC(=O)Nc1ccc(COC(=O)Nc2ccccc2N(CCI)CCI)cc1)C(=O)O	95609796	KBNXIEODZBDSAQ-IBGZPJMESA-N	738.317	4.551	50	1	KJGF	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CN=[N+]=[N-])O[C@H](CO[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@@H]2O)[C@H]1O[Si](C)(C)C(C)(C)C	195255839	OCCFCTBFAVVBLM-JJCWYQSISA-N	574.828	4.619	50	1	KJGF	
COc1ccc(Cl)cc1C#Cc1ccc(O)c(/C=N/NC(=O)[C@@H](C)Sc2nc3ccccc3[nH]2)c1	587919821	YIGCMCXBSBZVCP-NEZLHVBRSA-N	504.999	4.961	50	1	KJGF	
O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](CCl)(c2cn(-c3cccc(C(F)(F)F)c3)nn2)N1	962722502	XPTFNJAAUZGNMK-APWZRJJASA-N	522.808	4.525	50	1	KJGF	
CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]2c2ccoc2)[C@]2(C)[C@H](OC(C)=O)C[C@@H]3C(C)(C)OO[C@@]4(O)C[C@@H](OC(C)=O)[C@@]3(C4)[C@@H]12	2356387019	DQYDZOXSVLRFSU-UBVBBBOTSA-N	586.678	4.750	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@@]2(C)O)[C@@H]1O)CCC=C(C)C	2356440285	VKSJCXDXTGBFCF-ILNWVHSXSA-N	530.746	4.987	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356809281	APHUPWKQVDHKJW-HWWMVBTPSA-N	716.926	4.744	50	1	KJGF	
CCOC(=O)[C@]1(C(C)=O)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-]	43462940	YKCKMQKNCVPZNN-BTYIYWSLSA-N	605.695	4.560	50	1	KJGF	
C[C@H]1CC[C@@H](C)N1C(=O)c1cnc([C@@H](C)NC(=O)N(C)N(C)C(=O)c2cc(F)cc(C(F)(F)F)c2)c(F)c1	49746320	DQTGYPWUYZZLBV-QLFBSQMISA-N	541.521	4.781	50	1	KJGF	
CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(CCl)c3ccc(CC(=O)O)s3)nc(Cl)nc21	963927804	FSMKXBQVPNENLP-XMMPIXPASA-N	532.453	5.000	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4CCC[C@@]5(C[C@@H](CCN5)Oc5cc(c(C(O)O)cc5O)C[C@@H]41)[C@H]1CC[C@@H](CN1)SSCC1(CCCCC1)NC(=N)N[C@@H]2C=CC[C@H]3O	2356365059	DOGPNJBXROEFFD-YMPGKRHMSA-N	882.203	4.692	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@H]1c1ccc(Cl)cn1	621477513	MTTPNBLWAADHBF-IAGOWNOFSA-N	577.987	4.662	50	1	KJGF	
Cc1ccc(Cc2nnc(NC(=O)/C(C#N)=C/c3ccccc3OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	1911570974	AOPJCTKVCFXFQM-HMMYKYKNSA-N	561.601	4.659	50	1	KJGF	
CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=CC=CCC1)O[C@@](OC(=O)NCCBr)([C@H]1CSC(=O)N1)C2	2356334022	ZPHSMQHQJGJQEQ-VGKUOYCKSA-N	571.534	4.988	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSS[C@H](CCCO)[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@H](CO)[C@H](O)[C@@](O)(C[C@]41C2)[C@@H]5O)NC3	2356811694	BQBCZLMMHNWFOL-SMFHIUJFSA-N	957.177	4.724	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSSC[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@@]6(CO)C=C[C@H]([C@@]41C2)[C@](O)([C@@H]6O)[C@H]5O)NC3	2356856363	RZZQCXLMUGQTCW-AUYLFENZSA-N	923.119	4.749	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356875231	WUKSNHJEQLBOIC-FIALVJRFSA-N	715.918	4.905	50	1	KJGF	
COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4cccc5ccccc45)cccc2-3)cc1	14945675	SVGBMXDLMHCYLQ-UHFFFAOYSA-N	503.518	4.916	50	1	KJGF	
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(OC(=O)c1ccco1)C(=O)CCl	58512871	MCMFCFJBMGDFKH-HDTLSCSRSA-N	504.982	4.600	50	1	KJGF	
CCCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)NC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	195450383	TXQZTHIINTXXCT-UMCMBGNQSA-N	636.947	4.965	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCC[C@H](C(N)=O)S(=O)(=O)O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	685933073	ZOHXWSHGANNQGO-GDIOMXPHSA-N	977.618	4.587	50	1	KJGF	investigational
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)CCC=C(C)C	2356359031	BPEAZDVOAZOACJ-CVWPYGDCSA-N	583.810	4.556	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@@H]1CNC(=O)C13CCCC3)O2	2356867548	WSWCRXKFWGFLDR-TYQJILIKSA-N	896.003	4.646	50	1	KJGF	
COc1ccc(-c2ccn(CC[C@@](C)(C(=O)NC[C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)S(C)(=O)=O)c(=O)c2)c(F)c1	621478361	PMVMRZDNAIDPJX-HHRRLHLZSA-N	672.816	4.990	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc5c(cn4)CC[C@@H]4CCC[C@@]54[C@@H]4CC[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356294229	SMDSBBPMBFOKKF-WAMVFXAHSA-N	841.017	4.958	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@]2(CCCO)C(=O)O[C@@H]1C3	2356840317	MPSPCYVXDNMXMT-OBHZNPEZSA-N	829.014	4.638	50	1	KJGF	
CNC[C@H](CCO)[C@]12O[C@@H]1CCc1cc(N)nc(c1)-c1cc(CN3C=C4N=CC=C4C3)[nH]c(=N)c1CSSCC[C@@]1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3C[C@@H]1OC2=O	2356872060	YOJGKNMCYAVOEE-CYPKLUSOSA-N	868.051	4.805	50	1	KJGF	
O=C(Oc1ccc2c(c1)[C@H]1CN(C(=O)C3CCCCC3)CC(=O)N1CC2)C1CCC2(CC1)OOC1(CCCCC1)OO2	73198795	QJMRIUZBIBUXGK-HHHXNRCGSA-N	582.694	4.897	50	1	KJGF	
CO[C@@H]1[C@@H]2C(=O)c3c(O)c(CC=C(C)C)c4c(c3O[C@@]23[C@H]2C[C@@]1(OC)C(=O)[C@@]3(CC=C(C)C=O)OC2(C)C)C(C)(C)[C@@H](C)O4	2356582032	UMRUGVMKZFBRLT-CKBJWGBQSA-N	608.728	4.975	50	1	KJGF	
C=C(C)Cn1c(SCC(=O)NN/C=C2\C(=O)C=Cc3ccccc32)nnc1-c1ccc(Br)cc1	136274490	BJNYHXPXXJUXND-BKUYFWCQSA-N	536.455	4.634	50	3	KJGF	
CC[C@H](OC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	29248761	MGSPHMBCRRLIQE-NOZRDPDXSA-N	613.494	4.509	50	1	KJGF	
CN(C1COC1)C(C)(C)/C=C(/C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1	261180721	WBBFEPYVCBJYOO-PHCAOYFPSA-N	610.694	4.730	50	1	KJGF	
COc1ccc([C@H]2[C@H](Cl)C(=O)N2c2ccc(OCC(=O)N/N=C3\C(=O)N(CN4CCCCC4)c4ccccc43)c3ncccc23)cc1	1911577766	DHXZUMLILDHZPC-FDJYMZARSA-N	653.139	4.628	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C1=C(C=O)CCC[C@@H]1C[C@@]2(O)CCNC)CCC=C(C)CNCC	2356427146	QAMCPTKAFMIBNV-DDKQLIKQSA-N	598.869	4.539	50	1	KJGF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@]56C[C@@]7(C[C@@H]8COC[C@](CCCO)(CSSCO4)[C@@H]85)CC4(CCCC4)C[C@@H]7NN6)[C@H](O)[C@@H]3O)c2c1O	2356688885	PQHNDBMBVNDSHO-WSHYQXPXSA-N	889.099	4.537	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@H]1O)Cc1ccc(Br)cc1)C(C)(C)C	84757516	CQXJTSYFQUPNEK-SEJTURHISA-N	721.693	4.534	50	1	KJGF	
CC(=O)OC[C@H](Br)[C@@]1(C)CC=C2[C@@H](C1)[C@H](OC(C)=O)C[C@@H]1[C@@]3(COC(C)=O)C[C@H]3[C@H](OC(C)=O)C[C@@]21C	206035399	WXOXKGLRHFVTBW-IIKQOSCHSA-N	583.516	4.518	50	1	KJGF	
N#C[C@H](C(=O)NCc1ccccc1)[C@@]1(CCl)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963020591	QDXKQOASFSQTHA-BWQBABIRSA-N	575.452	4.863	50	1	KJGF	
CC1(C)OB(c2ccc3c4c2N(CC4)[C@@]32C(C=O)=COc3c(CSc4ncccn4)cc(Cl)cc32)OC1(C)C	963157318	KUOIJEAOYAGNDT-LJAQVGFWSA-N	559.884	4.816	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)[C@@H]1C=C[C@@]2(CO)O[C@@H](O3)[C@@H](O)[C@@]1(O)[C@@H]2O	2356471586	ZLWGHMHYLKBJKX-YCVSSJLJSA-N	871.043	4.703	50	1	KJGF	
C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)[C@@H](CC[C@@]12C)C(C)(C)[C@@H](O)C[C@H]3O)OO	2356522266	BFAYWASUFSUKAN-OWCKEEGFSA-N	508.740	4.940	50	1	KJGF	
COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCBr)c2)cc1	49756930	GEKSWALNDXSWLV-LJAQVGFWSA-N	599.430	4.613	50	1	KJGF	
CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCC[C@@H](C(=O)NN)C4)cc3)c(=O)c3ccccc23)c(O)c1	587666854	UIUSAIJUAULCFY-XMMPIXPASA-N	646.814	4.556	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43	2356861644	ULEMCIWDJWRTCZ-QPBCTNQDSA-N	775.006	4.668	50	1	KJGF	
COc1ccc(-c2nc(SCC(=O)N/N=C/c3ccc(O)c(OC)c3)[nH]c2-c2ccc(OC)cc2)cc1	1658512	KPKODVBGEKAZLY-RWPZCVJISA-N	518.595	4.718	50	1	KJGF	
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NN(Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)C)cc1	26747040	RLLVYLRVUWVLKT-AREMUKBSSA-N	531.613	4.534	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(O)c(CNC(=O)CCl)c2)N1	587685503	QYFHKRJGNREBST-MQNRADLISA-N	517.826	4.975	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(NC(=O)CI)cc2)N1	587738545	PEOZDZGKCBUYBM-JEOXALJRSA-N	517.180	4.759	50	1	KJGF	
Cc1ccc(S(=O)(=O)n2ccc([C@@]3(CCl)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)cc1	587842358	UUBUYPSSBVEZMS-IVZQSRNASA-N	511.844	4.952	50	1	KJGF	
N#CC1=C(NC(=O)CN2CCN(c3ccccc3)CC2)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(Cl)cc1	1772576850	WPTNPVCIRQAMFJ-HHHXNRCGSA-N	553.018	4.644	50	1	KJGF	
CC(C)(C)c1ccc(C(=O)NNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(-c3ccccc3)o2)cc1	1857764197	NEVFLLPKRFXHCS-VWLOTQADSA-N	525.605	4.752	50	1	KJGF	
O=C(CCl)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)CCl)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1	150522789	DFVPKENAGIANKF-UHFFFAOYSA-N	829.803	4.929	50	1	KJGF	
Cc1cn([C@@H]2C=C[C@H](CNC(=O)C[C@]3(C)C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CN3C(=O)OC(C)(C)C)O2)c(O)nc1=O	253637160	ZMBRGGTYWZWNBP-GQLOTYKFSA-N	702.925	4.562	50	1	KJGF	
CC(C)(C)OC(=O)N1CC[C@@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)[C@H](CO[Si](C)(C)C(C)(C)C)C1	962919682	KLFQEEJXLQAYCO-STTRJGPESA-N	508.707	4.899	50	1	KJGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1ccccc1N1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O	587415627	VXMPSLUPBQXWCT-SIBVEZHUSA-N	504.336	4.534	50	1	KJGF	
[C-]#[N+]/C(=C/C(C)(C)N1CCNCC1)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1	1772602268	RRCVSSIGANMTKE-YXMXGMKXSA-N	609.710	4.657	50	1	KJGF	
CCN1Cc2cccc(C(=O)N[C@@H](CCCNC(=N)CCl)c3nc4ccccc4n3C(C)C)c2C1=O	1857757092	HBNPAMHXHCHYSF-NRFANRHFSA-N	509.054	4.650	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC2=C3CSS[C@H]4C[C@@H](C#CC2)[C@H](NC)[C@@H]2CN(C(=O)CC5=CN[C](N)C=C5[C@@H]3[C@@]13Cc1cc5ccc(=O)oc5cc1O3)[C@@H]42	2356810345	QDXXCNVAYLOYQU-NJTNYBAYSA-N	751.951	4.909	50	1	KJGF	
CC[C@@H]1Cc2cc(O)c(O[C@@H]3C[C@H](Cc4ccc[nH]4)C4=CCNC(N)=C4CSSC[C@H](CO)[C@@H]3O)cc2[C@@H]2C[C@H](O)[C@@H]3[C@H](C#C[C@@]4(CCO)CC[C@@H](C[C@H](O)C4)[C@H]3O)C=C12	2356816771	DEUCNLUNMCNNNX-SZFBGQCMSA-N	862.168	4.668	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356875234	WUKSNHJEQLBOIC-SYWSZXAASA-N	715.918	4.905	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=C5CC[C@@H]6CC[C@@H]7C[C@H]8C[C@@H]9C[C@@]%10(CO)O[C@@H](O3)[C@H](O)[C@@](O)([C@@H]%10O)[C@H]9[C@@]67C5=C8CN4)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356875999	ZGVRDIUPHPDYGX-YLNZIOJMSA-N	881.082	4.624	50	1	KJGF	
O=C(CN(/N=C/c1ccccc1Cl)C(=O)c1ccncc1)N1CCN(c2cccc(Cl)c2Cl)CC1	28121304	YHAPPWHLRHSRIH-OKCVXOCRSA-N	530.843	4.867	50	1	KJGF	
Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O	170174742	UDGSGDOQYSIASD-ZTDNQJBRSA-N	665.958	4.581	50	1	KJGF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCOCCOCCOCCCCCCCl)C(c1ccccc1)c1ccccc1)C1CCCCC1	653863994	YTFWCJVFNPRQDO-BVFUWECJSA-N	812.493	4.933	50	1	KJGF	
C/C1=C\C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C/CC1)O[C@@](OC(=O)NCCBr)([C@@H]1CSC(=O)N1)C2	195080027	ZPHSMQHQJGJQEQ-BYTLWAAYSA-N	571.534	4.988	50	1	KJGF	
CC(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(C)(C)[C@@H]3[C@H](O)C[C@]12C)OO	2356693788	PEENKKFVUCWOON-PZMZPERNSA-N	508.740	4.940	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]2(C)C(=O)O[C@H]1C3	2356871628	YCRLHIVWPTUFAE-FDYQPCPOSA-N	784.961	4.885	50	1	KJGF	
Cc1ccnc2c1CCN[C@@]2(CBr)c1ccc(Br)c(F)c1I	963073268	PMUQEKHKWLIXTH-INIZCTEOSA-N	540.012	4.680	50	1	KJGF	
CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(C)(=O)=O)ccc43)cc2c1	49695122	DABBZWMVDTVEBN-KRWDZBQOSA-N	571.055	4.556	50	1	KJGF	
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@H](Cl)C[C@@]2(C)[C@]1(OC(=O)c1ccoc1)C(=O)CO	253633849	OFXRSNHEVGWGIR-DZAMSBOKSA-N	521.437	4.869	50	1	KJGF	
CO[C@H]([C@H](O)CC(=O)[C@H](C)[C@H](O)CC[C@H](C)[C@H]1O[C@@]2(CC[C@H](C)[C@@H](CC[C@@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C	255262254	RFCWHQNNCOJYTR-BVHBDYRMSA-N	766.966	4.785	50	1	KJGF	
COc1ccc(/C=N/NC(=O)c2cn(C3CC3)c3cc(N/N=C/c4ccc(OC)cc4)c(F)cc3c2=O)cc1	1857581516	XFCVSGZJLWJEDL-IHXWQEJPSA-N	527.556	4.703	50	1	KJGF	
Cc1nn(-c2ccccc2)c(Sc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c1/C=N/NC(N)=O	1857744627	NGYDHZURLOLIBC-MZJWZYIUSA-N	512.555	4.786	50	1	KJGF	
C[C@@H]1CC(C)(C)N[C@@H](CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)O1	14243557	RNYACSWESRKBHG-HZPDHXFCSA-N	501.263	4.564	50	1	KJGF	
COc1ccc(/C=N/NC(=O)c2ccc(-c3nc4cccc(C)c4[nH]3)cc2)c(I)c1O	299824071	AMUAMNZCCWKYPM-BRJLIKDPSA-N	526.334	4.621	50	1	KJGF	
COc1ccc([C@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1OC	587674084	SPFIBULTSBCUOT-GIPWTMENSA-N	503.206	4.787	50	1	KJGF	
CCN(CC)S(=O)(=O)c1ccc([C@@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587840338	KJHXHXPBTBFAEM-SPLOXXLWSA-N	548.316	4.791	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1	587841501	QUVGTEBSPKSUJB-SPLOXXLWSA-N	546.300	4.545	50	1	KJGF	
Cc1cc2c(cc1O)[C@]1(C[C@@H](C)CC3=C1[C@H](c1ccc4ccccc4c1)C(C#N)=C(N)O3)N[C@H](C(=O)O)C2	963473207	SEOFWPSCQPBBGJ-KQFXHPOESA-N	507.590	4.840	50	1	KJGF	
COc1ccc(COc2ccc(Nc3ncnc4cc5oc(=O)n(CCOC(=O)CBr)c5cc34)cc2)cc1	1772650040	KWIJFVWUCXSFKE-UHFFFAOYSA-N	579.407	4.807	50	1	KJGF	
O=C(N/N=C/c1ccc(Br)cc1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1	1857642062	NCUWSUJXRHHRQM-KBKYJPHKSA-N	530.224	4.847	50	1	KJGF	
COC(=O)[C@@H]1CCC[C@H]1[C@@H]1CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O1	1857742239	CLXQRIPWAFVCFX-OVTKNGAXSA-N	503.680	4.724	50	1	KJGF	
O=C(COc1ccc(N2C(=O)CS[C@@H]2c2ccccc2)c2cccnc12)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21	1911578827	QBIUPUMFDQCOFU-OVKRCMORSA-N	620.735	4.703	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C[C@@]2(O)[C@H](O)[C@H](CO)O[C@@H](Oc3cccc4c3C(=O)[C@@]3(CSSCNc5cc1ccn5)C(O)=CC(Cc1cccc(CO)c1)=C[C@H]3C4=O)[C@@H]2O	2356293002	YSBJTYPATXCZQI-SZMDUQDHSA-N	871.043	4.991	50	1	KJGF	
C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@@H](C(N)=O)[C@H](O)[C@](C)(N=C=O)[C@@H]5CC[C@]43C)[C@H]12	71318886	DPHBOBMYHQCSNL-XQCRVTQOSA-N	510.719	4.984	50	1	KJGF	
CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(C=O)C[C@@]3(O)[C@H]2C=C(C)[C@@]32N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)[C@@H]2C(C)(C)[C@]12OC(=O)CCC	962711760	MSGVWBWTQFVLKC-NMBPLFNISA-N	701.779	4.811	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc5c(cn4)CC[C@@H]4CCC[C@@]54C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356445626	IDTFKFJAHYDJHI-MBBPRSALSA-N	814.979	4.568	50	1	KJGF	
COc1cc(COC(=O)[C@@H]2C(C=O)=Cc3cc4c(cc3[C@H]2c2cc(OC)c(OC)c(OC)c2)OCO4)cc(OC)c1OC	49708658	STYDUEQHOMTUSR-FQLXRVMXSA-N	592.597	4.554	50	1	KJGF	
C[C@@]1(OC(=O)C(=O)N(Cc2ccccc2)Cc2ccccc2)CC[C@@H]2C[C@@H]1OO[C@@]2(C)CS(=O)(=O)c1ccccc1	169370899	YILSWWSTQXMWPI-OGCSMFTJSA-N	577.699	4.880	50	1	KJGF	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(/C=N/NC(=O)Nc2ccc(Cl)cc2)c(O)c(C(C)(C)C)c1	1857754222	YGONFIZGWHWDPE-PXHAWYGPSA-N	544.077	4.855	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@@H](C4)[C@@H]1CNC(=N)N[C@H](C(C)C)CSS[C@@H]1CC[C@@H](C3)[C@H](O)CC(=O)CC2	2356352195	OUHLPCWSTKODIP-WOAFKDJLSA-N	693.932	4.989	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSSC[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@H]2O[C@@]3(CO)CC[C@@H]1[C@@](O)([C@@H]2O)[C@H]3O	2356840756	MUEPZOGAFLUOHS-AXCZJIFDSA-N	899.097	4.583	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@@H]1CNC(=O)C13CCCCC3)O2	2356846802	OQPVEJPKIQRDNH-FCZNPCBYSA-N	910.030	4.653	50	1	KJGF	
CCCCc1cnnn1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C	195759227	JRVKVTMYVIIYQR-WTEVXDJOSA-N	588.920	4.829	50	1	KJGF	
O=C(Cc1ccccc1)O[C@H]1C=COC=C2C[C@@]34SS[N+]5(C3=O)[C@@H](C[C@@H]3CCC[C@H](OC(=O)Cc6ccccc6)[C@H]35)C(=O)N4[C@@H]21	238773199	HXOOOADLZZZVBR-FIPUVCCESA-N	645.779	4.628	50	1	KJGF	
O=C(COc1ccc2ccc(=O)oc2c1)N/N=C1\C(=O)N(Cc2ccc(Br)cc2)c2ccc(Br)cc21	1857552989	FTLGPSCCDPTDKN-JVCXMKTPSA-N	611.246	4.764	50	1	KJGF	
CCCCCCCCCC(=O)O[C@]12[C@H](OC(=O)c3ccccc3)[C@H](C)[C@]3(O)[C@H]([C@H](OO)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	2356445713	LJMGPHPBWGVOEW-MTUHFUNZSA-N	654.797	4.955	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C3C#CCC4CCC5(CC4)C(=O)NC[C@@H]5[C@@H]3C1)O2	2356853446	RGMCLTIRWRVZPF-QKFFBCSGSA-N	970.085	4.822	50	1	KJGF	
CCN(CC)C(=O)c1ccc2c(c1)[C@H]1[C@H](C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H]1Cl)[C@@H](C(=O)O)N2	169297936	SUNBETZXGKUILP-UUVCCDQISA-N	504.008	4.827	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@@H]6CC[C@@](CO)(C[C@H]61)[C@@H]1CC=C[C@H](C4=O)[C@@]512)CCNC(=N)N3	2356356235	YSPQXDVBQZJHFY-GUYJHSHMSA-N	513.773	4.685	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	2356773409	YRUHMKOPEBZAFG-MPJBSJSCSA-N	559.788	4.534	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC2CCCCC2)C[C@H](C(C)(C)O)O3)O1	2356865225	WJWBCQRTYBWACY-ZOYWYXQUSA-N	639.745	4.585	50	1	KJGF	
CCOCCOP(=O)(OCCOCC)[C@@H](N/C(SC)=C(/C#N)C(=O)NCc1ccccc1)c1ccccc1	103207955	ZAMDZZRYCMIUQH-GAPOMRBKSA-N	561.641	4.989	50	1	KJGF	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl	118932958	WLMKFJQKEGELLN-VLSRWLAYSA-N	539.427	4.817	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2	169361585	ZLUUPZXOPGORNG-FVJTYQHGSA-N	784.394	4.916	50	1	KJGF	
CCCCCC[C@@H]1Cc2cc(O)c3c(C)c2[C@H](O1)[C@@H]1[C@H](OC)C=C(CO)[C@@H]2CC(C)(C)[C@]2(O)[C@H](O)C[C@]1(C)OOC3=O	2356665553	MFHAAVYSAAPBIZ-FNNDWKEYSA-N	588.738	4.606	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@H](O)N[C@@H](C)Cc2cccc(c2)C1	2356770739	GSUHCZMNAZFXCE-WGMHDCLQSA-N	720.992	4.835	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C	29134684	MXBJTNCGIKKFSM-IBHRRMRLSA-N	707.872	4.881	50	1	KJGF	
COC(=O)[C@H](CSSC[C@H](NCCC(=O)c1ccc(Br)s1)C(=O)OC)NCCC(=O)c1ccc(Br)s1	72115275	OWBQZPFOANIVAY-KBPBESRZSA-N	702.534	4.824	50	1	KJGF	
O=C(O)CCNc1sc2c(c1Cc1nnc(SCC(=O)N/N=C/c3ccccc3)n1NC(=O)c1ccc(Cl)cc1)CCCC2	72173171	LSBBZCLDJSCTQA-ATZGPIRCSA-N	652.202	4.976	50	1	KJGF	
CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccccc2)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Br	72283542	ZDRFYHPNXXPAGN-WWZZPOJZSA-N	599.518	4.613	50	1	KJGF	
O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CC3C[C@@H](C1)C(I)[C@@H](C3)C2	101415738	RTVFEMSFRIRUKX-SNNDMJPASA-N	586.518	4.572	50	1	KJGF	
O=C(CCl)Nn1c(S)nnc1COc1ccccc1C1=NO[C@@H](c2ccc(Cl)cc2Cl)C1	653699884	FABLLRORHSDPMV-QGZVFWFLSA-N	512.806	4.627	50	1	KJGF	
c1ccn(CCNCCCCCCNCCSSCCNCCCCCCNCCn2cccc2)c1	29395380	DDBSJZLJWUKVOG-UHFFFAOYSA-N	536.900	4.850	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC2=C3CSS[C@H]4C[C@@H](C#CC2)[C@H](NC)[C@@H]2CN(C(=O)CC5=CN[C](N)C=C5[C@@H]3[C@]13Cc1cc5ccc(=O)oc5cc1O3)[C@@H]42	2356810346	QDXXCNVAYLOYQU-VUOXAMSFSA-N	751.951	4.909	50	1	KJGF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)CNC2=O)cc1Cl	27201284	YRLUIEGKKADCLF-WZDDMZRKSA-N	704.692	4.898	50	1	KJGF	
COC(=O)/C=C/c1ccc(OCCCO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)c(O)c1	38158712	OBQUOJRJWNRNPJ-WHKRJSJQSA-N	518.603	4.572	50	1	KJGF	
C=CCOC(=O)N1c2ccc(O[Si](C)(C)C(C)(C)C)cc2[C@@]23O[C@]24[C@@H](C)CC(OC)(OC)[C@@]3(O)C#CC=CC#C[C@H]14	254209921	ZDVISHDJBPHPMI-HBFGZEQUSA-N	577.750	4.883	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)[C@H](CCCO)C(CCCO)=C[C@@H]2CN(CCCOC)CC[C@H]21)C4	2356367781	FEOFLTSIOCKXJW-RIEMZWGFSA-N	983.165	4.621	50	1	KJGF	
CC[C@@]1(OC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1	473124698	OCUGYDCHUBJKPJ-DYXCSHHFSA-N	787.863	4.929	50	1	KJGF	
O=C(Nc1ccc(Nc2ncnc3cc4oc(=O)n(CCOC(=O)CBr)c4cc23)cc1)NC1CCCCC1	1772639502	WGYFFABRRMMMFS-UHFFFAOYSA-N	583.443	4.674	50	1	KJGF	
CCOc1ccc2nc(Cl)c(/C=N/NC(=O)c3cc4cc(Br)ccc4oc3=O)cc2c1	1857749587	SQXWRIJUUNRGPX-OPEKNORGSA-N	500.736	4.920	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@H](O)N[C@H](C)Cc2cccc(c2)C1	2356362157	BUMJOKQJYHWILC-OZLFOHETSA-N	735.019	4.878	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1	2356551497	HRXACMWLVREJME-MNNSJKJDSA-N	615.679	4.702	50	1	KJGF	
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc([C@@]3(CCl)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2C)c1	587418788	VIFADKUVZKIRRY-SKCUWOTOSA-N	523.969	4.558	50	1	KJGF	
C=C(CO)[C@H](CC[C@]1(C)O[C@H]([C@](C)(O)[C@@H]2CC[C@@H]3O[C@H]([C@]4(C)CC[C@H](Br)C(C)(C)O4)CC[C@@]3(C)O2)C[C@@H]1O)OC	2356483240	GEFRBFJCRDBHAZ-IAHDQKHASA-N	633.661	4.586	50	1	KJGF	
C/C(=N\[C@@H](CC(C)C)C(=O)O)[C@H]1O[C@H](CNC(=O)[C@@H](N)CSSC(C)(C)C)CC[C@@H]1OCc1ccccc1	28456465	SZIWOQQXYBXXOR-VDPDWVEHSA-N	567.818	4.703	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c1ccccc12	587688264	KDVCPOPZJIVDKX-JLTPVHFHSA-N	532.624	4.933	50	1	KJGF	
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@]45C[C@H](O)[C@](O)(CO)C[C@]4(C)[C@H]3CC[C@@]12CCc1cc(O)cc(c1)N1CC[C@]2(C1=O)[C@H](CCC[C@H]2CO)CSS[C@H]5O	2356368028	KMSZXKYBPTVDNC-HPWDZHJZSA-N	900.210	4.898	50	1	KJGF	
COC(=O)C[C@@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@@H]1C(CCl)=C2[C@H](O)C[C@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356483256	GPBIXXJZJVXGOC-KNUCCENQSA-N	591.097	4.513	50	1	KJGF	
CNCc1ccc(CO)c([C@@H]2C=C[C@@H]3CCC4=C5C[C@H]6C[C@H](CO)[C@H](CCCO)[C@@]5(CC4=O)[C@@]6(C)CCSSC[C@]34NC(=N)NC[C@H]24)c1	2356773543	BYQHGMHLJMNUOT-NDOZYYHRSA-N	695.008	4.899	50	1	KJGF	
Cc1cccc(N2CCN(C(=O)CN(/N=C/c3ccc(Cl)cc3Cl)C(=O)c3ccncc3)CC2)c1	28334587	SXVAKKIXVZROEI-OCSSWDANSA-N	510.425	4.522	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@@]1(C)CCSSCc2c(ccnc2N)-c2cc(cc(N)n2)CC[C@H]2O[C@]2(CCCO)C(=O)O[C@@H]1C3	85593938	AXZSVODTZNWWPW-UHWMDZPESA-N	706.843	4.862	50	1	KJGF	biogenic,in-vitro
CCCCCCCCCCCCCCCCOC[C@H](CCl)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1O	299815998	NKASHFOXPIXFGC-SZSGBHFGSA-N	720.134	4.801	50	1	KJGF	
C[C@]1(c2ccc(NC(=O)CI)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587573576	ZTQUIOGLWZVQBN-NFBKMPQASA-N	515.303	4.643	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3CCC(=O)[C@@H](C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@@H]([C@](C)(O)CCCCO)C4	2356484234	NIPGXURJXBXZLW-IRPXQHPSSA-N	729.823	4.510	50	1	KJGF	
C=C[C@H](OC(=O)c1ccccc1)[C@@]12CO[C@@H]([C@@H](CNC(=O)c3ccccc3)O1)[C@H]2O[Si](C)(C)C(C)(C)C	2356501958	SFFNTDDBVLZQIH-MOHFTYJVSA-N	523.702	4.755	50	1	KJGF	
CCCONc1cc(C(=O)Nc2cc(C(=O)Nc3ccc(N(CCCl)CCCl)cc3)n(C)c2)n(C)c1	27523212	HHJGPXCVYIXUPZ-UHFFFAOYSA-N	535.476	4.906	50	1	KJGF	
COc1ccc(/C=C/C(=O)N2C[C@H](CCl)c3c2cc(NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CBr)C(C)C)c2ccccc32)cc1	169307457	XXORXPZWNPAORV-OYBXBTMGSA-N	988.418	4.892	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(O)n3-c3cc(C(=O)O)ncc3Br)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	587940728	LJLJENRERYSZHE-CICYYLQFSA-N	565.417	4.625	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(CCl)c1cc2c(cc1Br)NC(=O)CO2	963061231	AJDQRDZHNLRKCC-YHGPEZAFSA-N	634.911	4.741	50	1	KJGF	
COc1ccc2c(c1OC)[C@@]1(C(C(=O)O)=NN(c3cccc(Cl)c3)C(=O)[C@@H]1I)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963809526	XEKACMBGQNEWHI-SUYBVONHSA-N	726.911	4.592	50	1	KJGF	
Cc1[nH]nc2c1[C@@](c1cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c1)(C1CCC1)C(C#N)=C(N)O2	1772622775	WJKPOSBCBQYZTE-XMMPIXPASA-N	563.627	4.888	50	1	KJGF	
C#Cc1cccc(Nc2ncnc3ccc(OCCCO[P@@](N)(=O)N(CCCl)CCCl)cc23)c1	1772630531	BYYWPKXODYXSLS-UUWRZZSWSA-N	522.373	4.987	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5C[C@H]1C[C@H](CO)[C@@H](CCCO)[C@]52CC4=O)NC(=N)NC[C@H]3Cc1ccccc1CO	2356772699	GXYYXRANTAYTSQ-GSOZXGNUSA-N	627.917	4.842	50	1	KJGF	
CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](NC(=O)Nc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N	195008422	PQWSKILKAIAIKF-UXGLMHHASA-N	599.899	4.844	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2	195163347	ZLUUPZXOPGORNG-SZYPJBFFSA-N	784.394	4.916	50	1	KJGF	
Cc1ccc(S(=O)(=O)C[C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587360687	PAKAINOEMJDUGC-ISKFKSNPSA-N	519.388	4.806	50	1	KJGF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]1(CCl)c1ccc(Cl)cc1Cl	963704921	PMENRDFINCWKHS-JCYRPKCISA-N	533.839	4.589	50	1	KJGF	
C[C@@H]1Cc2cc([C@]3(CCl)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc2N1S(C)(=O)=O	587369713	NWDINHBNHWOZMK-JGJBJIOOSA-N	515.990	4.735	50	1	KJGF	
COc1ccc(/C=N/NC(=O)COC(=O)[C@]23CC[C@@H](C)[C@@](C)(O)[C@H]2C2=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)cc1	1857774976	PZPUCGPCVTWLTA-PBCSIISWSA-N	692.894	4.973	50	1	KJGF	
CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)CO	223573267	FCGPRKNSMUGCDI-IAERKFLBSA-N	555.614	4.639	50	1	KJGF	
CS(=O)(=O)c1ccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587359721	ILCUEVNSHBKPGZ-FYYLOGMGSA-N	505.361	4.584	50	1	KJGF	
O=C(O)[C@H]1Cc2cccnc2[C@@]2(CCC(=O)[C@@H]2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21	962578918	YEZCSGDPUUMYMI-FUCNBRFFSA-N	502.954	4.508	50	1	KJGF	
Cc1ccc(Cl)cc1-n1nncc1CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c(N)cc4nc5ccccc5nc4c32)c2ccccc21	1772626939	UXSFZJNHYIBHFB-MGBGTMOVSA-N	612.053	4.827	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@@H]2CCN(CCCOC)C[C@H]2C[C@@H](CCCO)[C@H]1CCCO)C4	2356369631	SKKYVODOTBDSFF-WHRUMPGOSA-N	985.181	4.701	50	1	KJGF	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl	43938901	WLMKFJQKEGELLN-YHELWEJBSA-N	539.427	4.817	50	1	KJGF	
CN(C)CCOC(=O)C[C@H](OP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)c1ccc([N+](=O)[O-])cc1	44118255	ZIGUFAYGDMCRJK-FQEVSTJZSA-N	610.303	4.815	50	1	KJGF	
O=C(CBr)OC[C@@H]1O[C@H](Br)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	49615395	AQVJPQFZBPWMPF-CVCYMHMSSA-N	676.310	4.721	50	1	KJGF	
CC1=C(C#N)[C@H](c2ccccc2C(F)(F)F)/C(=C(\O)OCCN2CCOCC2)C(C[S@](=O)c2ccccc2)=N1	43260470	PZOBDWCMBJHOOY-OXJSYSHVSA-N	559.610	4.967	50	1	KJGF	
O=C(Nc1ccc2c(c1)[C@@H]1CN(C(=O)C3CCCCC3)CC(=O)N1CC2)C1CCC2(CC1)OOC1(CCCCC1)OO2	73198792	CQMQSCIGQQKZSD-MHZLTWQESA-N	581.710	4.930	50	1	KJGF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)[C@@]1(CCl)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3	587286049	WNPYMHFWAUOKQE-DJMULRPNSA-N	937.819	4.948	50	1	KJGF	
COc1cc2c(cc1OC)[C@@](CBr)(c1cccc(F)c1Br)NCC21CCOCC1	963185337	FDDNPCKVZYPVHS-JOCHJYFZSA-N	529.244	4.895	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@]2(C(C=O)=COc3cc(Cl)ccc32)N1C(C)=O	963316906	OMGSRNYGZSPVSD-QOIMHMMJSA-N	762.193	4.862	50	1	KJGF	
C=C(C=CC=C(CO)[C@@]12CC[C@]3(CCCO)C(=C(C)C=O)CC[C@](O)(CCNC)[C@@]3(CC1)[C@@H]2O)CCC=C(C)CNCC	2356356000	XSKPGEISLREDPD-HPAHLMDFSA-N	598.869	4.684	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@]2(CCCO)C(=O)O[C@H]1C3	2356840316	MPSPCYVXDNMXMT-MCECGOEASA-N	829.014	4.638	50	1	KJGF	
Fc1ccc(CNc2nc(SCCN3CCOCC3)nc3c2cnn3C[C@H](Cl)c2ccccc2)cc1	71296230	CPDSRMMNSWFLRF-QHCPKHFHSA-N	527.069	4.982	50	1	KJGF	
COc1ccc([C@H]2C=C(c3ccc(C)cc3)N(c3ccc(OC)cc3[N+](=O)[O-])[C@@H]3C(=O)OC(=O)[C@H]23)c(OC)c1	195469948	SSRFGHWUEIOHSK-ZFWHIUCFSA-N	530.533	4.642	50	1	KJGF	
O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@](CBr)(c2ccc(C(F)(F)F)cc2F)N1	962625920	DEGTXEXEBSCZLA-SUMWQHHRSA-N	516.207	4.981	50	1	KJGF	
O=C1CCc2cc([C@@]3(CBr)NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)ccc2N1	962951335	GNHWCVMMFZUJSW-HSZRJFAPSA-N	509.366	4.880	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@@](CCNC)(CCOC)Cc2cccc(c2)C1	2356770849	JNRXTBNARMZGIF-ZPJHETKHSA-N	816.137	4.880	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@@]13C[C@]4(O)[C@H](O)[C@H](Oc5cccc6c5C(=O)[C@@]5(CSS[C@H]7CC(=C[C@H]12)C1=C(NCC=C13)N7)C(O)=CC(Cc1cccc(CO)c1)=C[C@H]5C6=O)O[C@@H](CO)[C@H]4O	2356834378	KMSKDLJLVQUFMJ-FLIKHFLHSA-N	909.092	4.502	50	1	KJGF	
COc1cccc2cc([C@]3(CBr)N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)oc12	587674658	YQIWLDWQKKSJPZ-MQJDWESPSA-N	511.185	4.876	50	1	KJGF	
CC(/C=C/[C@H]1[C@H](C(C)(C)O)CC[C@]1(C)O)=C\[C@H]1C[C@@]23[C@H](OCCC[C@@H]2/C(=C(\C)C=O)CC[C@]3(C)O)O1	1772656020	MLRXRWCMXVLVFM-YTOKXMHTSA-N	502.692	4.625	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)CCC[C@H]2CN(CCCOC)CC[C@@H]21)C4	2356375522	GDDKITRLIFSTJG-MIWURWMQSA-N	869.021	4.704	50	1	KJGF	
CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@H](OC(=O)[C@]23CCCC[C@@H]2CCC(=O)N3)C2(Cc3ccc(O)c(OC)c3)CCNCC2)OC(C)=O)CC[C@H]1O	2356630008	XZGZLIZEALOUKY-DAKHDXMESA-N	794.090	4.657	50	1	KJGF	
O=C(N/N=C/c1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc12)c1ccc(O)c(Cl)c1	27636737	JZTGJWGJDGVLHX-HNSNBQBZSA-N	545.014	4.993	50	1	KJGF	
CCO/C=N/C1=C(C#N)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1c1ccc(S(N)(=O)=O)cc1	103280617	DOHRLXSVOQKWQC-YIMMMDCSSA-N	522.602	4.520	50	1	KJGF	
COc1cccc(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(=O)CCSSC)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	169366128	PYJCEUXMHZRNHH-KUZPQKENSA-N	950.135	4.814	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	195771639	RSHBNVGRZTYOSF-USNWVHSFSA-N	679.985	4.591	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356804456	NVGLVLODXGJHJN-FIALVJRFSA-N	713.902	4.681	50	1	KJGF	
COC(=O)c1cc2c3c(cc(N(C)C)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@H]3CCl	5582533	MAMMFIUMKJUAKQ-CQSZACIVSA-N	541.004	4.510	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C=O)=COc1c(CSc3nncn3C)cc(Cl)cc12	587849106	ZQCCSNOKWHFODK-SPSFWMDKSA-N	549.853	4.915	50	1	KJGF	
CSSCCC(=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	169359584	TYXGCFZRHIEPBA-DCRVOANHSA-N	920.109	4.805	50	1	KJGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCCl)c1ccn(S(=O)(=O)c2ccccc2)c1	587608137	PFHTWSZCWZAWLC-JYFHCDHNSA-N	509.967	4.917	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(NC(=O)CI)cc2)N1	587738547	PEOZDZGKCBUYBM-WLRWDXFRSA-N	517.180	4.759	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1	587838691	DOBQLORMZFDYQL-SPLOXXLWSA-N	546.300	4.545	50	1	KJGF	
C=C(C=CC=C(CO)[C@@]12CC[C@]3(CCCO)C(=C(C)C=O)CC[C@@](O)(CCNC)[C@@]3(CC1)[C@@H]2O)CCC=C(C)CNCC	2356355998	XSKPGEISLREDPD-HFDGEQGOSA-N	598.869	4.684	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CC)CN3C(=O)CC3=C(C=C(N)NC3)[C@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356858349	SZCYYMFQNCEGRL-ZXKHFXPOSA-N	705.899	4.766	50	1	KJGF	
COc1ccc(/C=N\NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1CN1CCc2cc(OC)c(OC)cc2[C@@H]1C	70463118	ATWQYIPIROSCRV-CXMFFWEMSA-N	563.651	4.621	50	1	KJGF	
C[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1I	100053114	UVBWMMOQMFEMPI-PGIFLFFBSA-N	586.378	4.843	50	1	KJGF	
O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](CBr)(c3cccc([N+](=O)[O-])c3Br)N12	962671168	SCXVJDJAZNBNRO-FGZHOGPDSA-N	549.219	4.643	50	1	KJGF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@H]5CC6(CCCC6)C[C@@H]6COC[C@](CCO)(CSSCO4)[C@@H]65)[C@@H](O)[C@@H]3O)c2c1O	2356358456	ZSYHPIYQUVSSNG-FILMJRBNSA-N	792.966	4.768	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](O)(CCCCO)C1CCN(CCCOC)CC1)C3	2356483352	ZEKKXRDSWABVMG-GGLPFSQNSA-N	830.972	4.532	50	1	KJGF	
CCC=CCC=CC=CC=CC=C[C@@H]1OC(=O)CC[C@H](Cl)C=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]3CC[C@H](O)[C@H](C)O3)[C@@H](C)O2)[C@@H](C)O1	2356663475	HSTVDLJXYWTSDW-KWHFQIKFSA-N	767.353	4.831	50	1	KJGF	
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NNc4ccc(C(F)(F)F)cc4)cc32)c(C)c1CCC(=O)O	40934320	JKBFDUURVUUEQC-NDENLUEZSA-N	512.488	4.917	50	1	KJGF	
CC(C)=CCC/C(C)=C/C[C@@]12OC(C)(C)[C@H](Cl)C[C@]1(Cl)C(=O)C1=C(C2=O)C(=[N+]=[N-])C(=O)C=C1O	44405070	JAQIWROMJCLPCP-DGGZCTJMSA-N	507.414	4.736	50	1	KJGF	
COc1cc(C(=O)c2cc3cc(NC(=O)CI)cc(OC)c3s2)cc(OC)c1OC	103233942	SJROPSVSHNMGJX-UHFFFAOYSA-N	541.363	4.540	50	1	KJGF	
[N-]=[N+]=NCCOCCOCCOCCO[Si@]1(OCCOCCOCCOCCO)n2c3c4ccccc4c2N=C2N=C(N=c4c5ccccc5c(n41)=NC1=NC(=N3)c3ccccc31)c1ccccc12	1857632620	FGSMZIGOSFEYRB-UHFFFAOYSA-N	952.074	4.807	50	1	KJGF	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(/C=N/NC(=O)Nc2ccc(Br)cc2)c(O)c(C(C)(C)C)c1	1857762288	JQODCADRVKNPFZ-DSLAYPBOSA-N	572.460	4.799	50	1	KJGF	
CC(C)(O)[C@@H]1Cc2c(c3c4oc(cc(=O)c4c2OC2CCCC2)[C@H](O)C2(CCCC2)[C@@H](NC(=N)N)CSSC3)O1	2356297636	XBOKALLORGOMGP-WOVHNISZSA-N	589.780	4.529	50	1	KJGF	
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(OC(=O)c1ccoc1)C(=O)CCl	253634463	NWYQZMMKNLPECF-BNCGQMCCSA-N	504.982	4.600	50	1	KJGF	
CCOOC(=O)c1cccc(NC(=O)N(C)[C@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1	1772639906	CIAVNCKFBDNVGT-QGZVFWFLSA-N	504.518	4.858	50	1	KJGF	
CCc1cccc(C)c1-n1nncc1CN1C(=O)[C@]2(C(C#N)=C(N)Oc3c(N)cc4nc5ccccc5nc4c32)c2ccccc21	1772648903	ZAJUXHVXJWUNCF-DHUJRADRSA-N	605.662	4.736	50	1	KJGF	
CO[C@@H]([C@@H](OC(=O)CCC1=C(C)C(=O)OC1=O)C(C)C)[C@H](O)CC(=O)[C@H](C)[C@H](O)CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H](O)[C@H](C)[C@H](CC[C@@H](C)C(C)=O)O2	2356635831	LXLWLNOOTVYECO-VMLSMJLUSA-N	766.966	4.785	50	1	KJGF	
C[C@@H]1Cc2c3c(c(Cl)c(O)c2C(=O)O1)O[C@@]1(C)[C@@H](C3)[C@@]2(C)[C@@H](Cl)[C@@H](Cl)C(=O)C(C)(C)[C@H]2C[C@H]1O	2356797229	NRHSHMGYZPIQPR-NLKMXMGDSA-N	531.860	4.668	50	1	KJGF	
CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@]2(C[C@H]([C@@H]4CNC(=O)C4)CC[C@@H]2CNC2CCCCC2)O3)C=C2N=CC=C21	150345547	RRZGUSCTJGFEAN-OPKDSERSSA-O	978.129	4.541	50	1	KJGF	biogenic,in-vitro
O=C(CBr)OC[C@@H]1O[C@H](Br)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	253682052	AQVJPQFZBPWMPF-FYHLHOPESA-N	676.310	4.721	50	1	KJGF	
CO[C@H]1CC/C=C(\C)C(=O)OCc2cn(nn2)C[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)C(=O)O[C@H]1CO[Si](C)(C)C(C)(C)C	1772615735	VJYAGKXJBPQMRW-XGVNOGEBSA-N	611.853	4.702	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(C)O)[C@@H]1O)[C@H](CC=C(C)C)NCC	2356374370	UTFUNHJMLQHVII-ULPFWSPLSA-N	529.762	4.558	50	1	KJGF	
CCOC(=O)C(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCC[C@@H]1CCSS1	28529408	GIFBAFURCARVOB-VSKRKVRLSA-N	601.629	4.854	50	1	KJGF	
COc1ccc(OC)c(-c2cc(C(=O)N/N=C\c3cc(OC)c(OC)cc3OC)c3ccccc3n2)c1	33348561	VKSFOWRDLYDHON-MWLSYYOVSA-N	501.539	4.709	50	1	KJGF	
COC(=O)[C@@H](CSSC[C@@H](NCCC(=O)c1ccc(Cl)s1)C(=O)OC)NCCC(=O)c1ccc(Cl)s1	66263154	IFOPMAKRULKQSE-ZIAGYGMSSA-N	613.632	4.606	50	1	KJGF	
COC(=O)[C@@H](CSSC[C@H](NCCC(=O)c1ccc(Br)cc1)C(=O)OC)NCCC(=O)c1ccc(Br)cc1	72113977	SPGFDCWIQTUXOU-SZPZYZBQSA-N	690.476	4.701	50	1	KJGF	
CN(C)CCSSCCNC(=O)CCNC(=O)c1cc(-c2ccc(Cl)cc2Cl)ccc1O	618017183	GZQXMJVECRQWOH-UHFFFAOYSA-N	516.516	4.545	50	1	KJGF	
O=C(Nc1ccc(C(=O)CCl)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1	1772613380	PLXJVMQUYXVZPB-UHFFFAOYSA-N	502.962	4.594	50	1	KJGF	
CC(=O)O[C@@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@](CC3=CCNC(N)=C3)(CCNC(=N)NCSSCCCCCC[C@@H](O)C1)CC2=O	2356822645	FXOXENLZNTYAJU-GKQJUULYSA-N	745.025	4.578	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC2CCCCC2)C[C@@H](C(C)(C)O)O3)O1	2356865224	WJWBCQRTYBWACY-UKJJDJLKSA-N	639.745	4.585	50	1	KJGF	
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@]1(OC(=O)c1ccco1)C(=O)CO	253633346	KYYRPEWARYYNPS-SJTXVSOASA-N	521.437	4.869	50	1	KJGF	
CCCCCC[C@@H]1Cc2cc(O)c3c(C)c2[C@H](O1)[C@@H]1[C@H](O)C=C(CO)[C@@H]2CC(C)(C)[C@]2(O)CC[C@@]1(C)OOC3=O	2356717798	FESKCHKMYDJROC-ISZBTXHMSA-N	558.712	4.981	50	1	KJGF	
C=C[C@@](C)(CCC1=C(C)[C@H](OO)C[C@H]2C(C)(C)CCC[C@]12C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O	49872322	CYFQGASFWKNUEE-PEJODWCSSA-N	510.668	4.537	50	1	KJGF	
Nc1ncnc2c1nc(-c1ccc(P(=O)(OCCSSCCO)OCCSSCCO)o1)n2CCc1ccccc1	49877857	BEMIEYPPEIOPNF-UHFFFAOYSA-N	657.802	4.510	50	1	KJGF	
CC(C)(C)OC(=O)N[C@@H](C(=O)[C@@H](N)Cc1ccc2ccccc2c1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1	101167871	KDKJRUFSFDTOER-LJSCUKOSSA-N	516.554	4.573	50	1	KJGF	
CN(C1COC1)C(C)(C)/C=C(\C#N)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1	207784889	WBBFEPYVCBJYOO-VAZXNAHHSA-N	610.694	4.730	50	1	KJGF	
O=C(NC1([C@]2(CBr)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)CCCC1)C(F)(F)F	962961865	WUZVPNLNTGKVNW-HXUWFJFHSA-N	543.346	4.938	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]12C(C#N)=COc1ccc(Br)cc12	963064239	DSYZDZZXCNFOTB-RXYILKCJSA-N	580.435	4.971	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@@]1(OC(=O)c1ccoc1)C(=O)CO	1857533778	OFXRSNHEVGWGIR-BNCGQMCCSA-N	521.437	4.869	50	1	KJGF	
COC(=O)[C@@H](CSCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N(CCCl)CCCl)NC(=O)OC(C)(C)C	1857551383	BOBYKJSQRKYYOG-HXUWFJFHSA-N	591.407	4.569	50	1	KJGF	
NC(=O)c1oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H]4OCSSC[C@H](c5cc[nH]c5)[C@H]([C@@H]5CC#C[C@H](O)C[C@H]6C=CC(=CC5)c5ccccc56)CN[C@H](O)[C@@]34O)ccc2c(=O)c1-c1ccc(O)cc1	2356824218	GTOZTGNFEUCHKU-URZQQTRCSA-N	964.084	4.820	50	1	KJGF	
CCCC=C1OC(=O)C2=C1CC[C@H]1[C@H]2[C@]23CC[C@H]1C1=C2C(=O)OC3=CC[C@H](C)[C@H](NC[C@H](C)O)SSCNC2=CC(=CCN2)[C@H]1CN1C(=O)C=CC1=O	2356853700	RIPLORCEOFNLMC-PSKLTVSISA-N	760.979	4.874	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]23[C@H]4C(=C(C)C=O)[C@@H](C=C[C@]4(CCO)C=C[C@@]12O)C[C@@]3(O)CCNC)CCC=C(C)C	2356404601	RXEBAXIYIIEIDL-DFMQNOMLSA-N	577.806	4.892	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc5c(cn4)CC[C@@H]4CCC[C@@]54C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356445624	IDTFKFJAHYDJHI-CEYPXWDRSA-N	814.979	4.568	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSS[C@H](CCCO)[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@H]2O[C@@]3(CO)CC[C@@H]1[C@@](O)([C@@H]2O)[C@H]3O	2356856601	SBWRNKLZKQZQBB-QLFJCBINSA-N	957.177	4.724	50	1	KJGF	
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NN(Cc2ccccc2)C(=O)N[C@H](C(=O)O)C(C)C)cc1	26747045	RLLVYLRVUWVLKT-SANMLTNESA-N	531.613	4.534	50	1	KJGF	
CNC[C@@H](CCO)[C@@]12O[C@@H]1CCc1cc(N)nc(c1)-c1cc(C[N+]3=CC4=CC=NC4=C3)nc(N)c1CSSCC[C@]1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3C[C@H]1OC2=O	150345628	UNUQGRIHTKOQLT-BHZKOZNFSA-O	867.043	4.756	50	1	KJGF	biogenic,in-vitro
CC(C)CN(NC(=O)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)c1nc(C#N)ncc1Br	169352978	WMNONDUDPGSYFK-UHFFFAOYSA-N	576.492	4.553	50	1	KJGF	
O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@](CBr)(c2ccc(F)c(F)c2Br)N1	962628933	GGHWHHSZFNZBFG-SUMWQHHRSA-N	545.096	4.863	50	1	KJGF	
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)[C@@]2(C1)[C@@H](Cl)C(=O)N2c1nc2ccccc2s1	6009769	RCKFWDXMSHBSSH-LPHOPBHVSA-N	531.830	4.786	50	1	KJGF	
COC(=O)c1ccc2c3c(cc(N)c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)C[C@@H]3CCl	45259297	FYEOKJDNSRSHEU-SFHVURJKSA-N	521.017	4.613	50	1	KJGF	
COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCN(C)C)ccc43)[nH]c2c(OC)c1OC	53313964	VQMQJTIXPZZTHY-SFHVURJKSA-N	610.067	4.529	50	1	KJGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)CBr)c(I)c1	587894922	HXRFJKCASYOPFR-UHFFFAOYSA-N	565.032	4.886	50	1	KJGF	
CC(C)(C)[C@@]1(CNC(=O)CBr)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963012997	HUPVNQMDKHUKIK-FQRUVTKNSA-N	560.876	4.726	50	1	KJGF	
CNCOc1c2cc(c3c1OC[C@H]([C@@H]1CSSC[C@H](C(C)C)NC4=NCC[C@H]1N4)C3)CC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	2356572516	CVSOQJQVNDHHBN-SRVOTTLTSA-N	737.001	4.644	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)C(I)=CN(CC(=O)OCCCl)C=C2I	587731494	IAZKYSVBEUXFQK-JTQLQIEISA-N	681.509	4.968	50	1	KJGF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CCl)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@@H](OC(=O)CCl)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169365220	LVRGJMXFWISSOI-WGYYEGKRSA-N	964.845	4.744	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c1ccccc12	587687078	FHLQASNYNOPVTL-FPVGNUTFSA-N	532.624	4.933	50	1	KJGF	
C=C1C[C@H](O)[C@H](C)[C@H]2C[C@@H](CSSC[C@H](n3ccnc3)CC1(C)C)[C@]1(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]21CO	2356359012	BGQCSKQUBFDERM-GZFCJTMPSA-N	660.943	4.582	50	1	KJGF	
CNCC[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@@H]2OCSSC[C@@H]1c1cc[nH]c1	2356859384	STYYTWDTMRYVMH-FKRSRERTSA-N	887.046	4.929	50	1	KJGF	
CC(C)(F)[C@H](Br)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1	587087084	LPLFVHTYGJVFCG-MRXNPFEDSA-N	513.350	4.718	50	1	KJGF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](CCl)(c2cn(-c3cccc(C(F)(F)F)c3)nn2)N1	962722504	XPTFNJAAUZGNMK-LPHOPBHVSA-N	522.808	4.525	50	1	KJGF	
Cc1cc2c(cc1O)[C@]1(C[C@H](C)CC3=C1[C@@H](c1ccc4ccccc4c1)C(C#N)=C(N)O3)N[C@H](C(=O)O)C2	963473213	SEOFWPSCQPBBGJ-NOBGIANESA-N	507.590	4.840	50	1	KJGF	
C=C(C=CC=C(CO)[C@@]12CC[C@]3(CCCO)C(=C(C)C=O)CC[C@](O)(CCNC)[C@@]3(CC1)[C@H]2O)CCC=C(C)CNCC	2356356002	XSKPGEISLREDPD-PYHSBISQSA-N	598.869	4.684	50	1	KJGF	
CC(C)(O)C=CC[C@](C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@H]([C@]3(C)CC[C@@H]([C@](C)(O)CC=CC(C)(C)OO)O3)O2)O1	2356635029	QLFRXAKUUDRERJ-QYJWTTQDSA-N	540.738	4.843	50	1	KJGF	
COc1ccc(-c2nc(SCC(=O)NNC(=S)Nc3ccccc3)[nH]c2-c2ccc(OC)cc2)cc1	12947048	KNMKIFLOUUCUAW-UHFFFAOYSA-N	519.652	4.871	50	1	KJGF	
CC=C(C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@@]2(COC(C)=O)[C@@H]1[C@@](C)(C[C@H](OC(=O)[C@H](C)CC)C1=CC(=O)OC1)[C@@H](C)C[C@H]2OC(C)=O	2356345971	FSGBQFACPORIQG-QFOTVTTDSA-N	669.208	4.603	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(CCCN2C(=O)c3ccccc3C2=O)N1	587673419	MQRUIULBAUJOLD-WHEQGISXSA-N	524.228	4.789	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@@H]([C@@](C)(O)C1CCN(CCCOC)CC1)C3	2356638837	SHPOOSRPHYMNBY-VYQLHFOYSA-N	786.919	4.923	50	1	KJGF	
CCC=CCC=CC=CC=CC=C[C@@H]1OC(=O)CC[C@H](Cl)C=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]3CC[C@H](O)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1	2356663474	HSTVDLJXYWTSDW-HCWBSYBLSA-N	767.353	4.831	50	1	KJGF	
O=C(Cc1ccccc1)O[C@H]1CCC[C@H]2C[C@@H]3C(=O)N4[C@H]5C(=COC=C[C@H]5OC(=O)Cc5ccccc5)C[C@]45SS[N@@+]3(C5=O)[C@H]21	2356826474	HXOOOADLZZZVBR-JJRONNOOSA-N	645.779	4.628	50	1	KJGF	
Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C\c3c(C)nn(-c4ccccc4)c3N3CCCC3)c2)c(C)c1	70463010	JXPUPBMNFQANRW-GTWSWNCMSA-N	556.692	4.962	50	1	KJGF	
COc1ccc(S(=O)(=O)Oc2ccccc2/C=C(\C#N)C(=O)Nc2nnc(Cc3ccc(C)cc3)s2)cc1	1911580912	RBKAYEIPINQBHR-LTGZKZEYSA-N	546.630	4.759	50	1	KJGF	
CC1=CC(=O)O[C@@H]2C[C@@H](CC[C@H](C)C=CC=CCC1)O[C@@](OC(=O)NCCBr)([C@@H]1CSC(=O)N1)C2	299806230	ZPHSMQHQJGJQEQ-VQMCVSMBSA-N	571.534	4.988	50	1	KJGF	
CC(=O)c1ccc2c(c1)[C@@]1(c3ccccc3OCC[C@@H]1Br)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962630479	PAEJYPGNAWYBII-WDZJFXIESA-N	530.415	4.925	50	1	KJGF	
CC(=O)O[C@H]([C@@H]1CC[C@@]23C(=O)O[C@@](C)(CC[C@@H]2Br)[C@H]13)[C@]1(O)CC[C@H](Br)C(C)(C)C1	2356573027	XTBOSAGGKBKMQR-MWRYSWAOSA-N	536.301	4.508	50	1	KJGF	
CC[C@@H]1C#C[C@@H]2C=C3CCc4cc(O)c(O[C@@H]5C[C@H](Cc6ccc[nH]6)C6=CCNC(N)=C6CSSC[C@H](CO)[C@@H]5O)cc4[C@@H]3C[C@H](O)[C@@H]2[C@H](OCCO)CC[C@H](NC[C@@H](C)O)C1	2356815113	COWFMZCCJNWEMS-NOQDVTEASA-N	893.226	4.664	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]24C(=O)O[C@H]1[C@H]3[C@H]1C=C[C@H]4[C@@H](O)C1	2356868311	XAGFYCSFIYMCJG-HVVLIVIUSA-N	865.047	4.973	50	1	KJGF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(CBr)c1sc2ccc(C)cc2c1C	961783429	IYDPNTJZOFXBBY-KWHBQZNLSA-N	634.596	4.848	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](N3CCN(C(=S)SCC(=O)OCc4ccccc4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1857553865	YXAUVARVGQXHHC-LPOMFRJSSA-N	576.781	4.574	50	1	KJGF	
CC(C)CN(c1nc(C(=O)NNC(=O)[C@H](CC2CC2)NC(=O)c2cc3cc(OCCN4CCCCC4)ccc3o2)cs1)C1CC1	49780237	VHHSNBXOZUVTSA-SANMLTNESA-N	636.819	4.739	50	1	KJGF	
N#CC1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)S[C@H]2C[C@H](c3ccc(O)cc3)CC[C@H]12	169701136	KCTIFSGJUSDERL-UQNRQAKVSA-N	594.542	4.884	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1[C@H]1CCS(=O)(=O)C1	587378489	VQQQMTWNCCKSNK-YLORPAJWSA-N	518.006	4.802	50	1	KJGF	
C/C(NNC(=O)Cc1ccccc1)=C1/C(=O)c2ccccc2[C@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12	962953061	HPMWUTDXNMDZBX-CYGYJLBOSA-N	561.604	4.934	50	1	KJGF	
CO[C@H]([C@H](O)CC(=O)[C@H](C)[C@H](O)CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H](O)[C@H](C)[C@H](CC[C@@H](C)C(C)=O)O2)[C@H](OC(=O)CCC1=C(C)C(=O)OC1=O)C(C)C	2356635830	LXLWLNOOTVYECO-HTXACSQISA-N	766.966	4.785	50	1	KJGF	
O=C1[C@@H](Cl)[C@H](c2ccc(Cl)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccccc2c1=O	44405323	LJDHFDBPONIXEY-SFTDATJTSA-N	551.415	4.614	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](CCl)(c1ccc3c(c1)cc(O)n3C)N(C(=O)c1ccccc1N)CC2	963135786	FCWFUFARZOVAIJ-MUUNZHRXSA-N	506.002	4.664	50	1	KJGF	
Cn1cc(NC(=O)c2ccc(/C=C/c3ccncc3)cc2)cc1C(=O)Nc1cc(C(=O)NCCN2CCOCC2)n(CCCCl)c1	1857578556	OLHSYGNZGAWTPA-ONEGZZNKSA-N	644.176	4.588	50	1	KJGF	
O=C(N/N=C/c1cccc(Br)c1)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1	1857759593	MZXWXUAXYGYNIH-KBKYJPHKSA-N	530.224	4.847	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)[C@@H]1CC[C@@]2(CO)O[C@@H](O3)[C@@H](O)[C@@]1(O)[C@H]2O	2356292520	RNCHQJBOQOEUIX-ORPSXCIKSA-N	873.059	4.927	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5C[C@H]1C[C@H](CO)[C@@H](CCCO)[C@]52CC4=O)NC(=N)NC[C@@H]3Cc1ccccc1CO	2356772700	GXYYXRANTAYTSQ-IIJNULMASA-N	627.917	4.842	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5cc(C[C@@H](CO)CCCO)c(=O)oc5cc1O2)[C@@H]43	2356875671	ZSSCOYAGINOFDI-CUJQGWIKSA-N	833.086	4.667	50	1	KJGF	
O=C1c2ccccc2C(=O)c2c(NCCN(CCCl)CCCl)ccc(NCCN(CCCl)CCCl)c21	38143216	GBEVJGPMDGMTKE-UHFFFAOYSA-N	574.380	4.845	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccsc4)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	170174694	LGOFNBHNMDWVIU-CBLKJZFPSA-N	686.014	4.653	50	1	KJGF	
N#C/C(=C(\c1ccc(F)cc1)N1CCOCC1)[C@]1(CCl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587574067	YQUCATMMPIDIOZ-GHJCJULXSA-N	520.944	4.738	50	1	KJGF	
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@](C)(OC=C(C)C=O)[C@@](C)(O)[C@H](C)C2	2356531306	VNJBCABAVWKCJS-FHSKHXHJSA-N	530.614	4.683	50	1	KJGF	
CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@@H](OCCN)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]5O)c(Cc5cc(O)cc(CC6CCCCC6)c5)cc4OC[C@H]31)OCO2	2356570561	NLVAEMICVMDKKU-PJXWHQKDSA-N	849.927	4.762	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC2=C3CSS[C@H]4C[C@@H](C#CC2)[C@H](NC)[C@@H]2CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]3[C@@]13Cc1cc5ccc(=O)oc5cc1O3)[C@H]42	2356816110	CXSLUXNLHYMCRZ-MKHAFIOKSA-N	752.959	4.747	50	1	KJGF	
COC[C@]1(O)CC[C@@H]2C1=C[C@]1(C[C@@H]3C(=O)C(C(C)C)=C4C[C@H](O)[C@H](C)[C@@H]5CC[C@](O)(COC)C5=C[C@@]43C)C(=O)OC(=O)C(C(C)C)=C1C[C@H](O)[C@H]2C	2356834713	KEACQXUNLKSMBA-IELONTBRSA-N	724.932	4.786	50	1	KJGF	
C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2c2nc3c[nH]c(=N)[nH]c-3n2)CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C1	587190111	IAQPUUKYNDQYOG-UMYXXBNDSA-N	578.758	4.749	50	1	KJGF	
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@]31Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C4(C)C	587361565	VUKPWGCVXCCHKS-NORBTPPTSA-N	574.645	4.866	50	1	KJGF	
NNC(=O)c1ccc(COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2Cl)cc1	587881185	PLGXXZZKNSJEJN-UHFFFAOYSA-N	516.812	4.540	50	1	KJGF	
O=C(O)[C@@H]1Cc2ccccc2[C@H](c2ccc(B(O)O)cc2C(F)(F)F)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	962705776	GRROHLKVYVBXAQ-XDFJSJKPSA-N	679.451	4.591	50	1	KJGF	
C=CC1=C(C)C2=NC1=CC1=NC(=CC3=NC4=C(C5=NC(=C2)[C@H](C)[C@@H]5CCC(=O)O)[C@H](C(=O)OC)C(=O)C4=C3C)C(CC)=C1C=O	2356738147	ZYDAMFBEHVESKV-SDFBSAGKSA-N	604.663	4.938	50	1	KJGF	
Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@H](Cl)[C@@H]4c4ccc(Cl)cc4)c[nH]c3c12	103211604	OQKKTPDHHBUSOD-QUCCMNQESA-N	501.757	4.527	50	1	KJGF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](N)CCCCCCC(Cl)Cl)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O	2356781030	HMHRNIZGBIMILY-MWVFIWJRSA-N	806.829	4.663	50	1	KJGF	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C	26723240	WZJDOUFPGNGAOH-XHPANXIASA-N	683.891	4.707	50	1	KJGF	
COc1ccc(/C=C/C(=O)N2C[C@H](CCl)c3c2cc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CBr)C(C)C)c2ccccc32)cc1	253636318	XXORXPZWNPAORV-RVZGEONISA-N	988.418	4.892	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(NC(=O)C(Cl)Cl)=C(Cl)C(=O)c1ccccc12	587689325	RTPUUZZGVDTFLL-FPVGNUTFSA-N	532.624	4.933	50	1	KJGF	
C[C@@H](Br)[C@]1(c2ccc(OCC(=O)O)cc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962956731	MGIOVCSXJZHHNG-IQMFZBJNSA-N	528.365	4.847	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(C)O)CCC=C(C)CNCC	2356741077	HFXUMDAHYLJBMM-VLGXOXMCSA-N	573.815	4.576	50	1	KJGF	
CCCC=C1OC(=O)C2=C1CC[C@@H]1[C@H]3CC[C@@]4(C5=CC[C@H](C)[C@H](NC[C@H](C)O)SSCNC6=CC(=CCN6)[C@H](CN6C(=O)C=CC6=O)C3=C4C(=O)O5)[C@H]21	2356853701	RIPLORCEOFNLMC-SPIWFDGLSA-N	760.979	4.874	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@H]3CNC(=O)C3)CC[C@@H]1CNC1CCCC1)O2	2356865586	WCPWWNUKBIBPCW-AMLBKYASSA-N	965.110	4.624	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc(c3c4c1OCNCCC#C[C@@H]1NC(=N)N[C@H](C(C)C)CSSC[C@@H]1[C@@H](CO4)C3)CC[C@@H](O)CC(=O)CC2	2356707182	JGQJMOTYCGRTAM-RTECWXOTSA-N	746.996	4.596	50	1	KJGF	
CN(C)C(C)(C)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	211025674	UIAAIUOKBHHXCL-UZLGTAQGSA-N	568.657	4.788	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@H]2CCN(CCCOC)C[C@@H]2C=C(CCCO)[C@H]1CCCO)C4	2356367778	FEOFLTSIOCKXJW-CNCMTOOZSA-N	983.165	4.621	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@@](CCNC)(CCOC)Cc2cccc(c2)C1	2356770846	JNRXTBNARMZGIF-PIYPMDTGSA-N	816.137	4.880	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43	2356825128	KQRQLEHRTOOCFM-UESCUZLESA-N	773.998	4.830	50	1	KJGF	
COc1cc2nccc(Oc3ccc(NC(=O)N/N=C/c4cn(-c5ccccc5OC)nn4)cc3)c2cc1OC	1857595080	NTESAMLEJUQFNU-OKCVXOCRSA-N	539.552	4.789	50	1	KJGF	
O=C(NCc1ccccc1)[C@H](Cc1ccccc1)C[Si](O)(O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	169880826	PPXFOGCBICRTOP-ROJLCIKYSA-N	566.774	4.764	50	1	KJGF	
COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN/C=C3\C(=O)C[C@H](Cl)C3=O)cc1Br)[C@H]2O	238774832	YNMCLVMISHJRBL-JRLOYALOSA-N	875.587	4.615	50	1	KJGF	
Cc1cc([C@@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(S(N)(=O)=O)cc1	587842308	UFHXNDLFWNNGRL-ZAMGYDSWSA-N	540.886	4.660	50	1	KJGF	
COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)NNc3ccccc3)cc2)cc1	1772575626	JYGWZAPQCKKXPI-PMERELPUSA-N	561.642	4.591	50	1	KJGF	
Cc1c(F)c(=O)oc2cc(-n3cc(CO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)nn3)ccc12	1857630453	ZLFDKOGJXABUBL-DCNJBOQASA-N	541.576	4.546	50	1	KJGF	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N1CCN(C(=O)CCCC[C@@H]3CCSS3)CC1)O2	27425747	ZFIKZJZTPRZXLN-IBVKSMDESA-N	506.734	4.786	50	1	KJGF	
NCCCCNC(=O)c1nc(NC(=O)c2cc(NC(=O)CCCC(=O)Nc3ccc4oc(C(=O)N5C[C@H](CCl)c6ccc(O)cc65)cc4c3)c[nH]2)c[nH]1	95539959	CQICJJULVWGAJJ-NRFANRHFSA-N	744.209	4.641	50	1	KJGF	
C/C1=C\C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](OC(=O)NCCBr)([C@@H]1CSC(=O)N1)C2	195080048	ZPHSMQHQJGJQEQ-POYMWHBQSA-N	571.534	4.988	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1	587841502	QUVGTEBSPKSUJB-SZNDQCEHSA-N	546.300	4.545	50	1	KJGF	
COC(=O)CCCNC(=O)C12CC3C[C@@H](C1)C1(OO[C@@]4(CCC[C@@H](OC(=O)N5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)C4)O1)[C@@H](C3)C2	621478148	DOQRVJVXVDRPOM-KATWYFEZSA-N	780.847	4.642	50	1	KJGF	
O=C(COc1ccc(N2C(=O)CS[C@H]2c2ccc([N+](=O)[O-])cc2)c2cccnc12)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21	1911575119	RYEYYTPBNHQHSE-JNTMDJNJSA-N	665.732	4.611	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@H]([C@@H]2Cc3c4cc(c(OCNC5CCCCC5)c3O[C@H]2O)CC#Cc2c(ccc(O)c2OCO)CCC(=O)C[C@@H](O)CC4)CNC(=N)N1	2356669614	HUCDOLTYBVLQHS-JLSCVWMQSA-N	811.080	4.792	50	1	KJGF	
COc1ccc(-c2nc(SCC(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)[nH]c2-c2ccc(OC)cc2)cc1	1658514	CHGFMAJACQYKOR-JFLMPSFJSA-N	517.567	4.912	50	1	KJGF	
CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2NNC(=O)c2cccnc2)cc(C(C)(C)C)n1C	113480044	AVLYEUCAXSAIBH-DFKUXCBWSA-N	516.568	4.836	50	1	KJGF	
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4ccc5c(c4)C(=O)OC5=O)[nH]c3cc21	586907194	UTGJWIZPWCJYJZ-UHFFFAOYSA-N	602.511	4.959	50	1	KJGF	
CCc1cccc2c([C@@]3([C@H](Cl)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[nH]c12	587286034	KWWYSWKNPIVPNB-NMKPQOHKSA-N	714.167	4.815	50	1	KJGF	
COc1ccc([C@@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1OC	587674083	SPFIBULTSBCUOT-BIBXISHDSA-N	503.206	4.787	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)[C@H]2C=C[C@H]3CN(CCCOC)CC[C@]31CC[C@H]2CCO)C4	2356359528	MWDRQPHQJVXUEG-KJLPMBNKSA-N	951.123	4.869	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCc2c(cc[nH]c2=N)-c2cc(cc(N)n2)CC[C@@H]2O[C@]2(CCCO)C(=O)O[C@@H]1C3	2356650338	AXZSVODTZNWWPW-RRORXNGZSA-N	706.843	4.692	50	1	KJGF	
CC1(C)[C@H](Br)CC[C@@]2(C)C3=CC[C@](C)([C@H](Br)COS(=O)(=O)O)C[C@@H]3[C@H](O)C[C@@H]12	2356658112	GRKSCRUIKNMSSP-DNXLOVSSSA-N	544.346	4.883	50	1	KJGF	
CC(C)[C@]12C[C@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@@H](Cl)c1ccccc1	2356768195	NIECBBCGLQEPKI-FIMWWORXSA-N	513.458	4.640	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@@]12Cc1cc3cc(C[C@H](CO)CCCO)c(=O)oc3cc1O2	2356840864	WIZVQVBXVWAPIN-NMZJLPIISA-N	762.971	4.852	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@](C)(CC[C@@H]1CNC(=O)C13CCCCC3)O2	2356846805	OQPVEJPKIQRDNH-PUIAUFAKSA-N	910.030	4.653	50	1	KJGF	
C=C(/C=C/C=C(/COCCO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@@]2(C)O)[C@@H]1O)CCC=C(C)C	85544640	VKSJCXDXTGBFCF-UESSEUTMSA-N	530.746	4.987	50	1	KJGF	biogenic,in-vitro
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O	253633097	DQAYLDZTKBLPGF-AEKUSUEZSA-N	875.895	4.865	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@@]2(C)O)CCC=C(C)CNCC	2356741074	HFXUMDAHYLJBMM-BJGVSMQZSA-N	573.815	4.576	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSSC[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@H](CO)[C@H](O)[C@@](O)(C[C@@]41C2)[C@H]5O)NC3	2356822335	FUIDUZYOZKUADS-JGNKIGERSA-N	899.097	4.583	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C[C@@H]([C@H]3CNC(=O)C34CCCCC4)C1)O2	2356856803	SDMWLCFLGFVADQ-XRKLWWCNSA-N	934.052	4.819	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC2CCCCC2)C[C@@H](C(C)(C)O)O3)O1	2356865222	WJWBCQRTYBWACY-GOXGLGGOSA-N	639.745	4.585	50	1	KJGF	
Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	170174716	RSHBNVGRZTYOSF-KKXOZDOLSA-N	679.985	4.591	50	1	KJGF	
Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)/C(=C\C#N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O	195525427	SQJCSVASMHMSKO-HWEHMCQBSA-N	507.780	4.605	50	1	KJGF	
CCCS(=O)(=O)NNC(=O)/C(CCC=C(C)C)=C1\[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C	653725023	MFZBXDZMNHZKAL-YBCMZQJFSA-N	636.896	4.942	50	1	KJGF	
CCc1cccc(C)c1-n1nncc1CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c(N)cc4nc5ccccc5nc4c32)c2ccccc21	1772648904	ZAJUXHVXJWUNCF-PGUFJCEWSA-N	605.662	4.736	50	1	KJGF	
CC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)[C@H]3O[C@@H](n4ccc(O)nc4=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	1857636332	VTZBDSZIZOLJFW-XQKYAFFKSA-N	925.172	4.836	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@H]1CC=C(C)CN[C@](CCNC)(CCOC)Cc2cccc(c2)C1	2356373460	ATIGDZQOHYAMCU-CKGQHTKSSA-N	874.217	4.939	50	1	KJGF	
CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(N)ccc43)cc2c1	34608491	ZNYKOZRGVWSEGR-INIZCTEOSA-N	507.978	4.735	50	1	KJGF	
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(=O)NN(C)C/C=C/c2ccc(-c3ncccn3)cc2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@]12C	169355149	OAYAXFDIMKTDCM-WYIWJDGESA-N	865.038	4.575	50	1	KJGF	
COCCCN(C(=O)c1cn2c(C(=O)NC[C@@H]3CC[C@H](I)C(C)(C)[C@@H]3I)cccc2n1)[C@@H]1CCNCC1(C)C	2356557267	IBQYLBFFZLERHA-KNEWOZPHSA-N	763.503	4.974	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)CCC=C(C)CN[C@@H](C)CCOC	2356779543	AIYPVFMSFNMOFI-AUFHQCERSA-N	630.911	4.554	50	1	KJGF	
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N+]3([O-])CCCC[C@H]3CCl)ccc(NCC[N+]3([O-])CCCC[C@H]3CCl)c21	195223693	GXYOPEPYCSBIOP-PUUSEQASSA-N	621.562	4.909	50	1	KJGF	
Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]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-c1cc(Cl)cc(Cl)c1	587285336	RDYSOVFMDAIWIF-XJSBJYOESA-N	732.997	4.745	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2nccs2)cc1)C(C)(C)C	29134068	RZWGKFIMNTZLEC-ZASKCLANSA-N	713.901	4.943	50	1	KJGF	
CCN(NC(=O)c1cc(OC)no1)C(=O)NCc1ccc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F	49746287	AGCQXBIRJFMROF-UHFFFAOYSA-N	546.918	4.517	50	1	KJGF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@H]5CC6(CCCC6)C[C@H]6COC[C@](CCO)(CSSCO4)[C@H]56)[C@H](O)[C@H]3O)c2c1O	85510969	ZSYHPIYQUVSSNG-WHZSALOVSA-N	792.966	4.768	50	1	KJGF	biogenic,in-vitro
C=C1[C@@H](OC)CC=C[C@@H](O[C@@H]2O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]2O)CC(=O)O[C@@H](/C=C(\C)C/C=C\C)CC=CC=CC[C@H](C)[C@@H]1OO	255262247	RFCKHGOUNFHNRF-GORGSQCVSA-N	636.779	4.570	50	1	KJGF	
CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C	98208771	TXYBNSUGKNIMSP-UBNGCCFSSA-N	701.909	4.988	50	1	KJGF	in-vitro
COc1cccc([C@H](c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)N(CCCl)CCCl)c1	473084169	QRVMFYQZOURRSY-HSZRJFAPSA-N	500.378	4.751	50	1	KJGF	
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3cccc(I)c3)ccc21	1857755875	XVHXRIVFXWUHOG-MHZLTWQESA-N	587.433	4.621	50	1	KJGF	
CCC=CC[C@H](Br)[C@H](C[C@@H]1O[C@H](OC=C=CBr)C[C@@H]1OC(C)=O)OC(C)=O	2356693180	AIFQKRQNEPGCPM-PVNUZBBZSA-N	510.219	4.513	50	1	KJGF	
CCCCCC[C@@H]1Cc2cc(O)c3c(C)c2[C@H](O1)[C@@H]1[C@H](O)C=C(CO)[C@@H]2CC(C)(C)[C@@]2(O)CC[C@@]1(C)OOC3=O	2356717802	FESKCHKMYDJROC-OEKISYKESA-N	558.712	4.981	50	1	KJGF	
CN(C1COC1)C(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1	207784845	WBBFEPYVCBJYOO-ONQWYEKWSA-N	610.694	4.730	50	1	KJGF	
C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@@H]%11C[C@@H]%10O[C@@H]9C[C@@H](C)[C@@H]8O[C@@H]7C[C@@H]6O[C@]5(C)C[C@@H]5O[C@@H]5[C@@H]4O[C@H]3C[C@@H]2O1	261187559	XXPMBLWPRXRSBN-IXQPTVTDSA-N	911.095	4.683	50	1	KJGF	
O=C(COc1ccc(N2C(=O)CS[C@@H]2c2ccc([N+](=O)[O-])cc2)c2cccnc12)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21	1911575120	RYEYYTPBNHQHSE-OVKRCMORSA-N	665.732	4.611	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)C[C@]1(O)[C@H](O)[C@H](O3)O[C@H](CO)[C@H]1O	2356640509	FOVYGIQCWNASMN-VWWOFOQQSA-N	847.021	4.537	50	1	KJGF	
Cc1ccc(C)c(N(CC(=O)N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S(=O)(=O)c2ccccc2)c1	8666609	URKSBZTWUIBZHQ-QRQIAZFYSA-N	532.578	4.817	50	1	KJGF	
NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N(N)C(=O)[C@@H](CCCc1ccccc1)C[P@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)CNc1ccccc1	26576254	BVONHINTCXADCU-QIMHXLKXSA-N	708.800	4.973	50	1	KJGF	
C/C(=N/NC(=O)c1sc(=S)n(-c2ccc3ccccc3c2)c1N)c1ccc(N2CCOCC2)cc1	96927938	KDDAEVFVCJNDJC-QRQIAZFYSA-N	503.653	4.994	50	1	KJGF	
O=C(NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc(NC2=CC(=O)c3ncncc3C2=O)c1	1772614207	KTIXFOQNHQYMAG-UHFFFAOYSA-O	597.635	4.966	50	1	KJGF	
CC=C(C)C(=O)O[C@H]1CC[C@@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)C3=CC(=O)OC3)[C@@H]12	2356448857	RNFBKZKYPCIMDW-AKKJRFHHSA-N	667.192	4.523	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@]1(C=C[C@H](CCO)[C@@H]2C=C[C@@H]3CN(CCCOC)CC[C@H]3[C@@]21O)C4	2356737436	RPGZAMRRPJQAFM-DVKKALJZSA-N	949.107	4.645	50	1	KJGF	
O=C(CN(/N=C/c1ccc(Cl)cc1Cl)C(=O)c1ccncc1)N1CCN(c2ccc(Cl)cc2)CC1	28121838	XPMYTBGKNRYRHR-OKCVXOCRSA-N	530.843	4.867	50	1	KJGF	
CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1CCCCCl	587617272	CKCONYNQXJNMIH-UHFFFAOYSA-N	509.968	4.624	50	1	KJGF	
COC(=O)c1ccc2c([N+](=O)[O-])cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1	49678728	VXTWJWWWFAYIDU-GOSISDBHSA-N	550.999	4.939	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	149689310	SKHARCJJALHOPW-VAZXNAHHSA-N	505.582	4.891	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@H]6CC[C@@](CO)(C[C@H]61)[C@H](CCCCO)[C@]52CC4=O)CCNC(=N)N3	2356737515	YNYPMZSGOYLUID-WOVRGOELSA-N	547.831	4.661	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)NCC=C2[C@H]2C=C(C=C(N)N2)CC[C@H]2O[C@@]24CCCC[C@@H]3[C@H]1OC4=O	2356873710	YHXGRIMONXRSKS-BCFPHEBISA-N	706.887	4.629	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(\C)C2	169361327	DNVOYJNQXFVIDS-WGEHERCVSA-N	770.367	4.526	50	1	KJGF	
O=C(N/N=C/c1cn(Cc2cc(-c3ccc(F)cc3)cnc2Cl)nn1)c1ccc(C(F)(F)F)cc1	299858012	FZVUPQSZBDHLSH-KNBZMSCYSA-N	502.859	4.964	50	1	KJGF	
CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=CC=CCC1)O[C@@](OC(=O)NCCCl)([C@H]1CSC(=O)N1)C2	2356332385	CHHHDCFJTWVFPK-VGKUOYCKSA-N	527.083	4.832	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@@H](C)Cc2cccc(c2)C1	2356465298	NDNIIEPVKBIGRS-JKNWLKRNSA-N	745.014	4.857	50	1	KJGF	
COc1ccc([C@H]2C(C#N)=C(/N=C/c3ccccc3)Oc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc32)cc1	84668559	PNXREOBGTUUIBY-KIZAIXKYSA-N	543.630	4.921	50	1	KJGF	
O=C1CCc2cc([C@]3(CBr)NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)ccc2N1	962963688	WQWXYHCFSKSRGC-QHCPKHFHSA-N	509.366	4.880	50	1	KJGF	
CC=C(C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@@]2(COC(C)=O)[C@@H]1[C@@](C)(C[C@H](OC(=O)[C@@H](C)CC)C1=CC(=O)OC1)[C@@H](C)C[C@H]2OC(C)=O	2356345972	FSGBQFACPORIQG-SDDOZVSKSA-N	669.208	4.603	50	1	KJGF	
C=C1C[C@H](O)[C@H](C)[C@H]2C[C@@H](CSSC[C@H](n3ccnc3)CC1(C)C)[C@]1(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21CO	2356359011	BGQCSKQUBFDERM-BBLQOMHCSA-N	660.943	4.582	50	1	KJGF	
CC(C=O)=CC[C@@]12OC(C)(C)[C@H]3C[C@@H](C=C4C(=O)c5c(O)c6c(c(C[C@@H](C)C(C)(C)O)c5O[C@]431)OC(C)=CC6)C2=O	2356443308	HQEUFCYSYWYTKK-LOKBVDOVSA-N	562.659	4.722	50	1	KJGF	
CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@]2(CCC[C@H]([C@H]4CNC(=O)C45CCCC5)C2)O3)C=C2N=CC=C21	150345563	JLVFQNXNKVEIAD-DRLITLAGSA-O	921.033	4.563	50	1	KJGF	biogenic,in-vitro
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)NN	653742617	AKBGZUUFHLYDOG-MZJAQBGESA-N	530.750	4.571	50	1	KJGF	
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(-c3ncoc3-c3ccc(B(O)O)c(F)c3)c(C3CC3)cc12	1857568199	WIOKBDATFXYWRM-UHFFFAOYSA-N	514.293	4.617	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4C[C@H]5C#C[C@@H](CNC[C@@]6(C5)C[C@@H](CCN6)Oc5cc(c(C(O)O)cc5O)C[C@@H]41)SSC[C@]1(CCCC4(CCCC4)C1)NC(=N)N[C@@H]2C=CC[C@@H]3O	2356644712	QSFXAOYGSNTCDT-VGOCVOBDSA-N	932.263	4.943	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCNC(=O)Nc3ccc(Br)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	98084172	GLSYHBYHKCCRTF-YOGGEQNGSA-N	525.440	4.795	50	1	KJGF	
COc1c([N+](=O)[O-])cc(F)cc1[C@@]1(CBr)N[C@@H](C)Cc2ccc(F)c(Br)c21	587725986	HCRJXZBEVYXADH-NIVTXAMTSA-N	506.141	4.817	50	1	KJGF	
COC(=O)[C@]1(C)[C@@H](O)C[C@H](O)[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@H](C=O)CC=CC(C)(C)OO)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356681129	HUVRHCCQIRLNBX-GNEDGSAISA-N	532.718	4.940	50	1	KJGF	
CC(C)[C@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@H](Cl)c1ccccc1	2356768196	NIECBBCGLQEPKI-GLLKGZSRSA-N	513.458	4.640	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4CC5=C[C@@H]6CC[C@@H]7C[C@H]8C[C@@H]9C[C@@]%10(CO)O[C@@H](O3)[C@H](O)[C@@](O)([C@H]%10O)[C@H]9[C@@]67C3=C8CNC(=C53)N4)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356847464	OWNKNJHMVPAMQC-QRJWGTTESA-N	891.077	4.542	50	1	KJGF	
COCCOP(=O)(OCCOC)[C@@H](N/C(SC)=C(/C#N)C(=O)OCCOc1ccccc1)c1ccccc1	103207737	XFPCYRJRZYUCIQ-SBXHHDGASA-N	564.597	4.514	50	1	KJGF	
CCN1CCN(C(C)(C)/C=C(/C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1=O	224358315	LMDVTYWHOZORRR-UDJLBMROSA-N	651.747	4.563	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1	2356774328	VNKCDIZGMDQHRG-HRFSGMKKSA-N	571.626	4.950	50	1	KJGF	
COC(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@@H]1C(CCl)=C2[C@H](O)C[C@@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	59925909	GPBIXXJZJVXGOC-DRIGCWSYSA-N	591.097	4.513	50	1	KJGF	
COC(=O)[C@H](CO)NC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2	103231919	XPNHTGDDWZPZOB-ZJKQTMNESA-N	592.777	4.856	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C(=C(\C)C=O)[C@H](CCCO)C[C@@]2(C)O)[C@@H]1O)CCC=C(C)C	103525723	XBABXNPBODWVDZ-HLLQUVOGSA-N	544.773	4.969	50	1	KJGF	biogenic,in-vitro
CC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(C)C[C@@H]([C@@H](O)C(=O)O6)[C@@]56C[C@]4(CC[C@]23C)OO6)OC1=O	255222901	KMCOQMJVISZNIZ-ZRCMSKISSA-N	514.659	4.653	50	1	KJGF	
COc1cc(Cl)c([C@]2(CBr)NCC3(CCOCC3)c3cc(OC)c(OC)cc32)cc1OC	963197141	YIEMIJQZUHVQOT-XMMPIXPASA-N	526.855	4.664	50	1	KJGF	
Cc1cc([C@]2(CBr)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c(F)cc1Cl	963701811	JEVQHOQJOBPIHC-DPZBCOQUSA-N	575.862	4.540	50	1	KJGF	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cn(C2CC2)c2cc(N/N=C/c3ccccc3[N+](=O)[O-])c(F)cc2c1=O	1857539895	XSSHIUAVTJGBTJ-HZUVFDMRSA-N	557.498	4.502	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@H]2OCSSC[C@@H]1C1=CCN=C1	2356821307	FZHOZCVIHNZEOC-RHXAWAPPSA-N	817.959	4.683	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@@]12Cc1cc3cc(C[C@@H](CO)CCCO)c(=O)oc3cc1O2	2356840861	WIZVQVBXVWAPIN-CRDIWJMVSA-N	762.971	4.852	50	1	KJGF	
O=C(CN(/N=C/c1ccccc1Cl)C(=O)c1ccncc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	28332515	UWSMNHYLQJYKKQ-VTNSRFBWSA-N	529.950	4.579	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1[C@H]1CCS(=O)(=O)C1	587378486	VQQQMTWNCCKSNK-LNXUECGXSA-N	518.006	4.802	50	1	KJGF	
COc1ccc(C2=C(C)Oc3cc(OCC(=O)NN)ccc3[C@]23c2cc(OC)c(OC)cc2CCN3C(=O)C(=O)c2c[nH]c3ccccc23)cc1	963795526	IDUBZCSWDNIWQS-KDXMTYKHSA-N	688.737	4.897	50	1	KJGF	
COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3CSSC[C@@H]4CCC[C@@H]4C[C@H](O)[C@@H]4C[C@H](Cc5ccccc5)C[C@H]([C@@H]2[C@@H]1CO)N43	2356838709	MCHSLJXERDJUFG-UQBLHKCJSA-N	655.879	4.813	50	1	KJGF	
C=C([C@H](O)C[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1	28257391	KTOZPNYVCJGXGK-LCXSJVMGSA-N	603.635	4.960	50	1	KJGF	
O=C(COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCSSCCO[N+](=O)[O-]	49670081	CVCYZPLLBIWXAZ-UHFFFAOYSA-N	535.427	4.956	50	1	KJGF	
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](OC(=O)NCCBr)([C@@H]1CSC(=O)N1)C2	101136906	ZPHSMQHQJGJQEQ-ODVPECJOSA-N	571.534	4.988	50	1	KJGF	
COc1ccc([C@@H]2C=C(c3ccc(C)cc3)N(c3ccc(OC)cc3[N+](=O)[O-])[C@H]3C(=O)OC(=O)[C@@H]23)c(OC)c1	102940735	SSRFGHWUEIOHSK-NJTBCWBZSA-N	530.533	4.642	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3c(F)cccc3F)cc2)c2c(N)ncnc21	211028832	YLBOUHDKWPBHCU-UMSHPIDHSA-N	541.562	4.997	50	1	KJGF	
C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)[C@@H](CC[C@]12C)C(C)(C)[C@@H](O)C[C@H]3O)OO	2356522263	BFAYWASUFSUKAN-AEHPZAAWSA-N	508.740	4.940	50	1	KJGF	
CCN(CC)c1cc(/C=C/C(=O)N2C[C@@H](CBr)[C@@H]3C2=C[C@H](OC(=O)N2CCN(C)CC2)c2[nH]c(C)c(C(=O)OC)c23)ccc1OC	28107472	DHOCGCOMUBJWMH-HRGKDZJWSA-N	698.659	4.937	50	1	KJGF	
COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3/C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4/C=C/2C)C3=O)C[C@@]1(C)[N+](=O)[O-]	169373132	UOIOMGXOFWIIRU-ZQTWFAHSSA-N	824.921	4.778	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H]([C@@H]1CSSC[C@@H](C(C)C)NC4=NCC[C@H]1N4)C3)CC[C@H](O)CC(=O)CC2	2356402997	XBVRUEWCPKGCMX-XMEKUBECSA-N	693.932	4.794	50	1	KJGF	
CCOC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](Br)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C	2356748640	NSAASBVAQBFDQD-ZDYXKDQDSA-N	557.566	4.871	50	1	KJGF	
CN[C@H]1[C@@H](O)[C@H]2C=C[C@H]1SSC[C@@](C)(O)CC[C@@H]([C@H](C[C@H](OC(=O)[C@]13CCCC[C@@H]1CCC(=O)N3)C1(Cc3ccc(O)c(OC)c3)CCNCC1)OC(C)=O)C2	2356748819	TZXMBCFYGWMMLU-KRXXXTGXSA-N	818.112	4.822	50	1	KJGF	
COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(C(=O)NCCN(C)C)ccc43)[nH]c2c(OC)c1OC	53313962	VQMQJTIXPZZTHY-GOSISDBHSA-N	610.067	4.529	50	1	KJGF	
CCCCCCCCCCCCCCCCOC[C@H](CCl)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O	195502945	NKASHFOXPIXFGC-PYKKRCBOSA-N	720.134	4.801	50	1	KJGF	
CO[C@H]1[C@@H]2C(=O)c3c(O)c(CC=C(C)C)c4c(c3O[C@]23[C@@H]2C[C@@]1(OC)C(=O)[C@@]3(C/C=C(\C)C=O)OC2(C)C)C(C)(C)[C@H](C)O4	238750895	UMRUGVMKZFBRLT-DOQBQFDMSA-N	608.728	4.975	50	1	KJGF	
Cc1cc(N)c2c(c1)C(=O)CC(C(Br)Br)(C(Br)Br)O2	587371641	FKDOSRHOGJBMFT-UHFFFAOYSA-N	520.841	4.513	50	1	KJGF	
C/C(NNC(=O)Cc1ccccc1)=C1\C(=O)c2ccccc2[C@@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12	962953050	HPMWUTDXNMDZBX-CBPRFPNYSA-N	561.604	4.934	50	1	KJGF	
CC1(C)OB(c2ccc3c4c2N(CC4)[C@]32C(C=O)=COc3c(CSc4ncccn4)cc(Cl)cc32)OC1(C)C	963157316	KUOIJEAOYAGNDT-GDLZYMKVSA-N	559.884	4.816	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccc(F)c(F)c3)cc2)c2c(N)ncnc21	1772610917	LRZKFRAGIATAIC-QDDTUJKSSA-N	541.562	4.997	50	1	KJGF	
Nc1nc(-c2ccc(NC(=O)CCCC[C@@H]3CCSS3)cc2)cn2c(=O)n(-c3ccccc3)nc12	1857549865	CERHJURNDKCFRJ-HXUWFJFHSA-N	506.657	4.782	50	1	KJGF	
CC(C)(O)[C@@H]1Cc2c(c3c4oc(c(Cc5ccc(NO)cc5)c(=O)c4c2OC2CCCC2)[C@@H](O)C[C@H](NC(=N)N)CSSC3)O1	2356292005	CIEYXJBPYPMRRK-NWVWQQAFSA-N	656.827	4.751	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@@H](CO)CCCO)c(=O)oc5cc1O2)[C@@H]43	2356299581	FAAZBLFEZRXXSX-UPKVZWLLSA-N	859.080	4.520	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCC1(O)CCCCC1)SSCNc1cc(ccn1)CC[C@@]1(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]1O	2356301489	WMIIKWNRVCYBJD-UORKBKKNSA-N	861.048	4.970	50	1	KJGF	
C[C@@H]1CC(C)(C)N[C@H](C[C@@H](O[P@](=O)(N(CCCl)CCCl)N2CCOCC2)c2ccccc2)O1	3917660	LQKJHUYQOOLBBZ-WLKUUIKYSA-N	522.454	4.857	50	1	KJGF	
C[C@@H]1CC[C@H]2C[C@@H](OC[C@H](O)CO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	49898401	WMQKSJCXJIBIIT-LYJXHVTGSA-N	610.741	4.551	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCc3cn(-c4cccc(C(=O)N5CCN(c6ccccc6)CC5)c4)nn3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1857539620	SVFXEZDWFWSJEW-NILUTGNKSA-N	629.758	4.954	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@]12Cc1cc3cc(C[C@H](CO)CCO)c(=O)oc3cc1O2	2356294271	AUYIDYILIDGIFE-ZGUKOOSQSA-N	747.936	4.728	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]2([C@H](C)O)C#C[C@H]3CCC[C@@]4(C[C@@H](CCN4)Oc4cc(c(CO)cc4O)C[C@@H]31)[C@H]1CC[C@@H](CN1)SSCC1(CCCCC1)NC(=N)NC2	2356638528	HYTXTCKRJRALLU-HWTMIQHASA-N	842.182	4.892	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]24C[C@H](O)CC[C@@H]3[C@H]1OC4=O	2356812687	BLDQYWYXWHAUNY-IJCTXQJPSA-N	841.025	4.951	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc2c(cn1)CC[C@H]1CCC[C@]21C[C@@]1(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]1O	150344698	NEMXVFFVSROUNB-ZLCLESFNSA-N	873.059	4.709	50	1	KJGF	biogenic,in-vitro
NCCCCNC(=O)c1nc(NC(=O)c2cc(NC(=O)CCCC(=O)Nc3ccc4oc(C(=O)N5C[C@@H](CCl)c6ccc(O)cc65)cc4c3)c[nH]2)c[nH]1	95539960	CQICJJULVWGAJJ-OAQYLSRUSA-N	744.209	4.641	50	1	KJGF	
CCOC(=O)c1c(NC(=O)CCl)oc(C)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587687087	YSILWOOWQWUIPX-CHNSCGDPSA-N	501.780	4.641	50	1	KJGF	
COc1cc(N[C@H](C)CCCNC(=O)NNC(=O)Nc2ccc(Br)cc2)c2ncccc2c1	1772592139	CBABQTCFKTZTMD-OAHLLOKOSA-N	515.412	4.622	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@@]13C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](Oc5cccc6c5C(=O)[C@@]5(CSS[C@H]7CC(=C[C@H]12)C1=C(NCC=C13)N7)C(O)=CC(Cc1cccc(CO)c1)=C[C@@H]5C6=O)[C@@H]4O	2356834380	KMSKDLJLVQUFMJ-JXPBEDACSA-N	909.092	4.502	50	1	KJGF	
CC(C)(C)N(NC(=O)c1ccc2c(c1Cl)CCCO2)C(=O)c1ccc(I)cc1	29037363	CAHMXTQGABYOIQ-UHFFFAOYSA-N	512.775	4.855	50	1	KJGF	
COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccco4)cc3F)ccnc2cc1OCCCN1CCOCC1	221028947	FAQDAUUGPPHPNJ-FMFFXOCNSA-N	562.598	4.562	50	1	KJGF	
O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(N2C(=O)[C@H](c3ccc(F)cc3)[C@H]2c2ccc3c(c2)OCO3)CC1	653720233	CQUBMTHPOONKSG-CLJLJLNGSA-N	533.512	4.793	50	1	KJGF	
CC(=O)O[C@@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@](CC3=CCNC(N)=C3)(CCNC(=N)NCSSCCCCCC[C@H](O)C1)CC2=O	2356822646	FXOXENLZNTYAJU-NPYCNQADSA-N	745.025	4.578	50	1	KJGF	
COc1ccc(-c2nc(S(=O)(=O)C(F)(F)[C@@H](F)Br)[nH]c2-c2ccc(OC)cc2)cc1	40506415	LCSNZUKPQIYTPO-QGZVFWFLSA-N	505.312	4.818	50	1	KJGF	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCNNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)Cc1cccc(Oc2ccccc2)c1	150613351	SEKANIRHJTWLTM-LQFQNGICSA-N	737.854	4.514	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)OCC(COC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)C(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	169305065	QNFMKSKVRDQHGH-MEMJZDQTSA-N	852.924	4.836	50	1	KJGF	
O=C(Cl)c1ccccc1[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	587287586	VBFMPVRNEFXBIE-QDFHTVOWSA-N	737.157	4.886	50	1	KJGF	
COc1cc2c(cc1OC)[C@](C(C)=O)([C@H](C)Br)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2	962684038	YOPNZSXKIDEVMI-WHEQGISXSA-N	514.338	4.989	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)NCC=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]24CCCC[C@@H]3[C@H]1OC4=O	2356873711	YHXGRIMONXRSKS-IVPPMOTESA-N	706.887	4.629	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)CCCC(=O)NCc2ccccc2)c1=O	195367324	VGZJPCZCIIOITK-MUEXXOEDSA-N	793.101	4.654	50	1	KJGF	
CC(C)(/C=C/C[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[C@]12C)OO	255258468	PEENKKFVUCWOON-BXCXETRQSA-N	508.740	4.940	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](c1ccccc1)(c1ccc(O[C@@H](C)C(=O)NN)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963775476	IRBOFPNIELVNGL-OBAIXPRGSA-N	618.690	4.502	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@@]12Cc1cc3cc(C[C@H](CO)CCO)c(=O)oc3cc1O2	2356294261	AUYIDYILIDGIFE-HJMWCYKGSA-N	747.936	4.728	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@H](O[C@@H]2CC=C(C)[C@@H]3C=C[C@H]4[C@H]([C@@H](C)C[C@@H](C)[C@H]4O[C@@H]4C[C@H](O)[C@H](OC(C)=O)[C@H](C)O4)[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@H]4C=C2C)OC3=O)C[C@@]1(C)[N+](=O)[O-]	2356825299	AXDVMCQCQFROHR-JTXDOFRUSA-N	955.064	4.659	50	1	KJGF	
CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)(C)C)NC(=O)CCCC[C@@H]1CCSS1	28529081	YAHRDILFXJHSQX-FSSWDIPSSA-N	570.221	4.708	50	1	KJGF	
COc1cc(N[C@@H](C)CCCNC(=O)NNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c2ncccc2c1	1857758177	ARDDOEZBHBPREH-KQPPXVQYSA-N	515.536	4.887	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc(ccn4)C4(CCCC4)[C@@H]4CC[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356296430	LYUPDMLLAGWRSY-AJMRZCKFSA-N	814.979	4.786	50	1	KJGF	
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@]4(CC[C@H](C)[C@@H]5CCOC[C@]5(CCO)CSSCO4)[C@H](O)[C@H]3O)cc(C(=O)O)cc2c1O	85511222	DQEXUYQHODRFQV-IKLJHRQKSA-N	802.961	4.820	50	1	KJGF	biogenic,in-vitro
Cc1ccc(Oc2ccc(C(=O)N3CCC(C(=O)NCCSSCCN(C)C)CC3)cc2)cc1	618009120	SLRCDKOCLFPOSW-UHFFFAOYSA-N	501.718	4.699	50	1	KJGF	
C[C@@]1(C(=O)CCl)c2ccccc2C[C@@H](C(=O)O)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	962703439	CYLSZRKPAPDUCS-HVNZXBJASA-N	582.047	4.826	50	1	KJGF	
CCCOc1c(C=O)cc([C@H]2c3c(ccc(F)c3F)C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1B(O)O	963037384	VNLHQXILIOOIJF-PPTMTGTBSA-N	641.432	4.596	50	1	KJGF	
CNCC[C@]12O[C@@H]1CCc1cc(N)nc(c1)-c1cc[nH]c(=N)c1CSSCC[C@@]1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3C[C@H]1OC2=O	2356307579	DNZBRFDQRJQSAD-ILDSYURNSA-N	705.859	4.529	50	1	KJGF	
O=C1[C@@H](Cl)[C@@H](c2ccc(Cl)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccccc2c1=O	44405319	LJDHFDBPONIXEY-LEWJYISDSA-N	551.415	4.614	50	1	KJGF	
CCCCOC(=O)CN(CCCn1c(=O)c(C)cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O)CC(=O)OCCCC	170071145	PXBIRKGRLFUOMW-NALBJEQVSA-N	875.244	4.906	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(NC(=O)CI)cc2)N1	587738546	PEOZDZGKCBUYBM-NSPYISDASA-N	517.180	4.759	50	1	KJGF	
CO[C@@]12OOC3(C=C1C(=O)C(C)(C)C(=O)C2(C)C)CCN(C(=O)CC[C@H]1O[C@@H]2O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]1C)[C@]52OO4)CC3	1911581009	ZSBGBOXJLKJAGF-USADTJBTSA-N	645.790	4.813	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4C[C@H]5C#C[C@@H](CNC[C@@]6(C5)C[C@@H](CCN6)Oc5cc(c(C(O)O)cc5O)C[C@@H]41)SSC[C@]1(C[C@H]4C=C[C@@H]5CCC[C@@]5(C4)C1)NC(=N)N[C@@H]2C=CC[C@H]3O	2356368312	JSWMARWJENCUKD-NJKXORMSSA-N	956.285	4.965	50	1	KJGF	
Cc1ccc(S(=O)(=O)n2ccc([C@]3(CCl)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)cc1	587842360	UUBUYPSSBVEZMS-NYHFZMIOSA-N	511.844	4.952	50	1	KJGF	
O=C(CCl)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)CCl)n4)n3NC(=O)c3cccc([N+](=O)[O-])c3)n2NC(=O)c2cccc([N+](=O)[O-])c2)cs1	169366789	KHEFKGULEBUMFV-UHFFFAOYSA-N	919.797	4.745	50	1	KJGF	
Cc1ccc([C@H]2[C@@H](Cl)C(=O)N2c2ccc(OCC(=O)N/N=C3\C(=O)N(CN4CCCCC4)c4ccccc43)c3ncccc23)cc1	1911579102	LYXYMLJFFKJWPX-ATEDJRJNSA-N	637.140	4.928	50	1	KJGF	
O=C1c2ccccc2C(=O)c2c(NCCN3CCC[C@@H]3CCl)ccc(NCCN3CCC[C@H]3CCl)c21	43532468	JNZQPCCVUTUACY-BGYRXZFFSA-N	529.512	4.692	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@@]13C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](Oc5cccc6c5C(=O)[C@@]5(C(O)=CC(Cc7cccc(CO)c7)=C[C@@H]5C6=O)[C@H](CCCO)SS[C@H]5CC(=C[C@@H]12)C1=C(NCC=C13)N5)[C@@H]4O	2356830092	JEDNNDKMKUZXAO-QJXUVUBKSA-N	967.172	4.643	50	1	KJGF	
Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(Cc2ccccc2)c1=O	170070960	GDUDOYNDZCGTDX-XQHNTHMKSA-N	679.985	4.575	50	1	KJGF	
Cc1cn([C@H]2C[C@H](NC(=O)C(=O)NCCCCCNc3ccnc4cc(Cl)ccc34)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]c1=O	195520257	VYJBGKGSEHEIBC-HKIDPNTFSA-N	797.429	4.794	50	1	KJGF	
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(C#N)=C/c3cnc[nH]3)c2)n1	299860786	HCSYAZVUCYAXNG-XDHOZWIPSA-N	586.056	4.695	50	1	KJGF	
CCOc1ccc([C@]2(c3c(NC(=O)CCl)sc4c3CC[C@@H](C)C4)Oc3cc(O[C@@H]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	587318740	KANQYMKIQLACIL-QOQPYPBVSA-N	808.302	4.602	50	1	KJGF	
C[C@@H]1Oc2ccc([C@]3(CBr)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cc2NC1=O	587322648	NTBNQFJJZKIRPO-ATEWIPPCSA-N	512.331	4.900	50	1	KJGF	
CCS(=O)(=O)N1CCc2cc([C@]3(CCl)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc21	587370368	VPXMCXZOZCPWTI-RSXGOPAZSA-N	515.990	4.737	50	1	KJGF	
CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=CC=CCC1)O[C@](OC(=O)NCCBr)([C@H]1CSC(=O)N1)C2	2356334020	ZPHSMQHQJGJQEQ-PKPXASJOSA-N	571.534	4.988	50	1	KJGF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(N(CCCl)CCCl)ccc5o4)cn3C)cn2C)cc1C(=O)NCCC(=N)N	26579051	ZTNNTIMDSDUVON-UHFFFAOYSA-N	737.649	4.545	50	1	KJGF	
CCOC(=O)C[C@H](O[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)c1ccc([N+](=O)[O-])cc1	102089199	RNFYZAVKSVZRQU-VBLQTSIXSA-N	505.564	4.814	50	1	KJGF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](CBr)(c1nccnc1SC)N2C(=O)OC(C)(C)C	962709631	ODPMFEHMTUWHIV-RPWUZVMVSA-N	552.466	4.627	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CBr)c1ccccc1OC(F)(F)F	963138477	HWUGLKGSUKBDNV-YJYMSZOUSA-N	537.354	4.927	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1	149644421	BEZJOYQSHFYCKU-LTGZKZEYSA-N	505.582	4.891	50	1	KJGF	
Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	170174711	RSHBNVGRZTYOSF-HSQXMZMXSA-N	679.985	4.591	50	1	KJGF	
Cc1ccc([C@H]2[C@H](Cl)C(=O)N2c2ccc(OCC(=O)N/N=C3\C(=O)N(CN4CCCCC4)c4ccccc43)c3ncccc23)cc1	1911579103	LYXYMLJFFKJWPX-FDJYMZARSA-N	637.140	4.928	50	1	KJGF	
CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=CC=CCC1)O[C@@](OC(=O)NCCCl)([C@@H]1CSC(=O)N1)C2	2356332386	CHHHDCFJTWVFPK-ZBCYUDHWSA-N	527.083	4.832	50	1	KJGF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(CCl)c1ccc(Cl)cc1Cl	963704918	PMENRDFINCWKHS-FXSPECFOSA-N	533.839	4.589	50	1	KJGF	
O=C(COc1ccc(N2C(=O)[C@@H](Cl)[C@H]2c2ccc([N+](=O)[O-])cc2)c2cccnc12)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21	1911576282	JDLNIRHUVAQGAA-MBNMRJIYSA-N	668.110	4.528	50	1	KJGF	
COCCCN(C(=O)c1cn2c(C(=O)NC[C@@H]3CC[C@H](I)C(C)(C)[C@H]3I)cccc2n1)[C@H]1CCNCC1(C)C	2356557268	IBQYLBFFZLERHA-KNKUVARMSA-N	763.503	4.974	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=C5CC[C@@H]6CC[C@@H]7C[C@H]8C[C@@H]9C[C@@]%10(CO)O[C@@H](O3)[C@H](O)[C@@](O)([C@H]%10O)[C@H]9[C@@]67C5=C8CN4)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356875995	ZGVRDIUPHPDYGX-AHDLALKJSA-N	881.082	4.624	50	1	KJGF	
O=C(N/N=C/c1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1	27649836	QFXXVBAMVPOWHB-HNSNBQBZSA-N	545.014	4.993	50	1	KJGF	
CC[C@H](c1ccccc1)[C@]1(c2ccc(OCCCl)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	587283137	DLGNJDRTZDBPKX-OQPZCSGXSA-N	719.183	4.603	50	1	KJGF	
CC[C@@H](c1ccccc1)[C@]1(c2ccc(OCCCl)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	587283147	DLGNJDRTZDBPKX-RKFIBXHRSA-N	719.183	4.603	50	1	KJGF	
O=C(O)C[C@H](Br)[C@]1(c2ccc(Br)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962669013	PHMRNINNNBTTEH-IEXUWNMDSA-N	562.258	4.578	50	1	KJGF	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc([N+](=O)[O-])cc6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	1857626959	ONRSAQWBULQODI-BDBHGVFSSA-N	987.073	4.935	50	1	KJGF	
CNCC[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@H]2OCSSC[C@@H]1c1cc[nH]c1	2356859385	STYYTWDTMRYVMH-FRZFIHCVSA-N	887.046	4.929	50	1	KJGF	
CCCCOC[C@H]1CN(C(=S)SSC(=S)N2CCCO[C@@H](COCCCC)C2)CCCO1	1772602682	SBGBQCAAGGIFQX-WOJBJXKFSA-N	524.840	4.753	50	1	KJGF	
COC[C@]1(O)CC[C@@H]2C1=C[C@]1(C[C@@H]3C(=O)C(C(C)C)=C4C[C@H](O)[C@H](C)[C@@H]5CC[C@](O)(COC)C5=C[C@@]43C)C(=O)OC(=O)C(C(C)C)=C1C[C@@H](O)[C@@H]2C	2356834715	KEACQXUNLKSMBA-OJSOGAIPSA-N	724.932	4.786	50	1	KJGF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(CCl)c1ccc(NS(C)(=O)=O)cc1	962993418	ZWOIIUKIYZMMBI-MUUNZHRXSA-N	591.513	4.869	50	1	KJGF	
Cc1[nH]nc2c1[C@@](c1cc(N3CCC(CCC(=O)O)CC3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2	1772626339	FJQQQYACRNHDIU-RUZDIDTESA-N	517.552	4.847	50	1	KJGF	
CC(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)[C@@H](CC[C@@]12C)C(C)(C)[C@@H](O)C[C@H]3O)OO	2356453898	PXTMVQBFYBHORD-LEHUNINKSA-N	508.740	4.940	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@@]2(O)CCNC)C[C@H]1C=C(CNCC)CCC1	2356463583	FHLBXWWQCSUHQN-HMOUAIGGSA-N	622.891	4.561	50	1	KJGF	
Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1=O	195326964	CWBUROGNGKXBBO-CZCIBWNPSA-N	977.340	4.975	50	1	KJGF	
COC(=O)C[C@@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@@H]1C(CCl)=C2[C@H](O)C[C@H](c3ccoc3)[C@]2(C)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356483255	GPBIXXJZJVXGOC-ANWPKBJJSA-N	591.097	4.513	50	1	KJGF	
CCCCCCc1ccc([C@@]2([C@@H](C)Cl)Oc3cc(O[C@@H]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	587282848	BSYCSVCROQOPBE-DIZYOIBHSA-N	669.167	4.542	50	1	KJGF	
CN1C(=O)[C@@H]2C[C@@]3(Br)c4ccccc4N(OOSc4ccccc4)[C@H]3N2C(=O)[C@@H]1Cc1ccccc1	59938847	UVNWTNTUOQLBEF-KEKSMWEKSA-N	566.477	4.678	50	3	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)CCC=C(C)C	2356778146	NLQJXHCOZNLZJD-VLGXOXMCSA-N	573.815	4.576	50	1	KJGF	
Cc1ccc(/C=N/NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@H]4O)cc1	49853385	VUPQBYKEGVOMTO-BEPDHVCNSA-N	524.746	4.823	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCO)c(=O)oc5cc1O2)[C@@H]43	2356339639	RQPONHDWCVOFAK-UXRXTBDRSA-N	817.043	4.705	50	1	KJGF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl	29568945	TVIRNGFXQVMMGB-OFWIHYRESA-N	691.649	4.935	50	1	KJGF	
O=C(O)[C@H]1Cc2cccnc2[C@]2(CCC(=O)[C@@H]2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21	962578923	YEZCSGDPUUMYMI-ZXDNMGRFSA-N	502.954	4.508	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@]1(C=C[C@H](CCO)[C@@H]2CC[C@@H]3CN(CCCOC)CC[C@@H]3[C@@]21O)C4	2356353279	KYJQMXOVTQDADN-WSIPXQHFSA-N	951.123	4.869	50	1	KJGF	
CC[C@@]12C#C[C@@H]3C=C[C@H](c4ccc(O)c(O[C@@H]5C[C@H](Cc6ccc[nH]6)C6=CCNC(N)=C6CSSC[C@H](CO)[C@@H]5O)c4)C[C@H](O)[C@@H]3[C@H](O)[C@@H](CC1)C[C@@H](NC[C@H](C)O)C2	2356812052	BHWKXEWIDIXPRX-CSNDENPNSA-N	849.173	4.721	50	1	KJGF	
O=C(CCC(=O)OCc1ccccc1)Nc1ccc2c(Cl)c(OCCBr)oc(=O)c2c1	27635699	BLKKZSKWVGXHLR-UHFFFAOYSA-N	508.752	4.682	50	1	KJGF	
CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@H](C)CCC(N)=O)[C@@]13C)[C@H](OC(C)=O)C[C@@H]1CC3(CC[C@]21C)OOC1(CCC(C(N)=O)CC1)OO3	49799779	BDEAKWDBQDWAAQ-ORYUWPRUSA-N	662.821	4.608	50	1	KJGF	
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(=O)[C@@H](C)CC)CC[C@]2(O)CCl)C1=CC(=O)OC1	72112304	OJICUDLHEUVKBY-NVVYUONASA-N	671.224	4.683	50	1	KJGF	in-vitro
CCOC(OCC)c1cnnn1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C	195759217	RJNCUZQJIYVUCB-UXGLMHHASA-N	634.945	4.558	50	1	KJGF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CCl)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CCl)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	299808106	LVRGJMXFWISSOI-QMTXDXMSSA-N	964.845	4.744	50	1	KJGF	
C[C@@H](Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O	587897329	XNIMTUQRRHXTDF-QPXLFSGGSA-N	580.497	4.917	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@H](O[C@@H]2C=C[C@H](C)[C@@H]3C=C[C@H]4[C@H]([C@@H](C)C[C@@H](C)[C@H]4O[C@@H]4C[C@H](OC(C)=O)[C@H](O)[C@H](C)O4)[C@]3(C)C(O)=C3C(=O)O[C@@]4(CC(C=O)=C[C@H](O)[C@H]4C=C2C)C3=O)C[C@]1(C)[N+](=O)[O-]	2356837460	CJWOJYUQTRKAKJ-CVPQHJESSA-N	955.064	4.515	50	1	KJGF	
COCCOc1cc2ncnc(Nc3cccc(N(CCCl)CCCl)c3)c2cc1OCCOC	96921926	CUCLAJLSJUBKCB-UHFFFAOYSA-N	509.434	4.708	50	1	KJGF	
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(/C=N/NC(=O)c3ccccc3)CS[C@H]12	169341300	DGJUGDXRXCCBMM-GUDQQZNMSA-N	636.755	4.693	50	1	KJGF	
N#CC1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@]12C(=O)N(Cc1cnnn1-c1ccc(Cl)cc1)c1ccccc12	1772646487	AULIIUYIIHPWFH-JGCGQSQUSA-N	598.026	4.518	50	1	KJGF	
CC(C=O)=CC[C@@]12OC(C)(C)[C@H]3C[C@@H](C=C4C(=O)c5c(O)c6c(c(C[C@H](C)C(C)(C)O)c5O[C@]431)OC(C)=CC6)C2=O	2356443309	HQEUFCYSYWYTKK-PQOLWTEJSA-N	562.659	4.722	50	1	KJGF	
CC=C(C)C[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@]2(C[C@H](OC)[C@@H]1C)O[C@H]([C@H](C)[C@H](O)[C@H](C)C=CC=CC=O)[C@H](C)C[C@H]2O	2356714986	BSBFCBHGWBTHOG-CDSSNEJFSA-N	550.777	4.842	50	1	KJGF	
CC(C)CCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc3c(n2)C(=O)C(NC(=O)CCl)=CC3=O)n1	28530887	RCVGCBSCQMKGFQ-UHFFFAOYSA-N	530.968	4.599	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc(ccn4)C4(CCCC4)[C@@H]4C=C[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356735668	BGDVCVUPHCCORR-BSLGGDQGSA-N	812.963	4.562	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@@H]1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C	84669125	YCLSTHVGDNJGRF-RUOSMJMBSA-N	719.883	4.833	50	1	KJGF	
C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c1O[C@@]13C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]3(C/C=C(\C)C=O)C4=O)C2=O	85646345	YJAOBKYEAUHQLQ-VWVIGZQTSA-N	562.659	4.628	50	1	KJGF	
CC1(C)[C@H]2C[C@H]3OB([C@@H](CCCl)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)O[C@@]3(C)[C@@H]1C2	169979038	XDOCLNUXJQEBKF-ZTQGDIPBSA-N	650.025	4.896	50	1	KJGF	
O=C(NC1([C@@]2(CBr)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)CCCC1)C(F)(F)F	962961864	WUZVPNLNTGKVNW-FQEVSTJZSA-N	543.346	4.938	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]2([C@@H](C)O)C#C[C@H]3C[C@H]4CC[C@@H](NCCSSCC5(CCCCC5)NC(=N)NC2)[C@@]2(C4)C[C@@H](CCN2)Oc2cc(c(CO)cc2O)C[C@H]31	2356774310	VBJYPJZQYPBYDJ-FLXDHUOYSA-N	842.182	4.750	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@@H]([C@](C)(O)C1CCCC1)C3	2356777795	DLKOYKDVFMQAEX-DLNGUSGMSA-N	685.770	4.831	50	1	KJGF	
CC[C@@H]1CCC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2CC2=CN[C@H](N)C(=C2)[C@H](Cn2ccnc2)SSC1	2356869155	XITWRNXFBKZJHC-FWEOMDSASA-N	568.765	4.650	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]2(C)C(=O)O[C@@H]1C3	2356871629	YCRLHIVWPTUFAE-IIUCNANZSA-N	784.961	4.885	50	1	KJGF	
COC(=O)N(NC(=O)c1c(CN2CCN(C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1	36126794	YSDZQWRVRDWYHN-UHFFFAOYSA-N	509.610	4.567	50	1	KJGF	
C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@@H](CNC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3cc(C[C@H](CO)CCCO)c(=O)oc3cc1O2	85594552	LYYDTCRTTWIFJK-QHZYVBQXSA-N	805.032	4.733	50	1	KJGF	biogenic,in-vitro
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@]31Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C4(C)C	587361566	VUKPWGCVXCCHKS-PSQVFOFNSA-N	574.645	4.866	50	1	KJGF	
C[C@@H]1Cc2cc([C@@]3(CCl)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc2N1S(C)(=O)=O	587369715	NWDINHBNHWOZMK-SGOPFIAHSA-N	515.990	4.735	50	1	KJGF	
C=C([C@H](C[C@@H]1OC(C)(C)OC1(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@H](Cl)[C@](C)(O)[C@H](OC(C)=O)[C@H]1OC(=O)C(C)=CC	2356679184	JIHYOJNHWUMSKV-KCNXCMTMSA-N	585.134	4.929	50	1	KJGF	
CCCn1c(CNNC(=O)c2sc(C(=O)NNCc3nc4ccccc4n3CCC)c(C)c2C)nc2ccccc21	95559831	HVCTUVOPOLWDRW-UHFFFAOYSA-N	572.739	4.754	50	1	KJGF	
CC=C(C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@@]1(O)CCl	2356510795	LVKYZGSDOJEYHI-JVEYMCPDSA-N	549.016	4.829	50	1	KJGF	
CC(=O)O[C@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@](CC3=C[C](N)NC=C3)(CCNC(=N)NCSSCCCCCC[C@@H](O)C1)CC2=O	2356825313	GOZFOZOBLWISPA-WNSQYSPKSA-N	744.017	4.740	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]43	2356836506	LBKGZGGDKAGIJW-LOPSYIFMSA-N	729.921	4.856	50	1	KJGF	
O=C(Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)NNC(=O)Nc1ccc2ccccc2c1	28230782	BSHNZVOHAVKXQE-UHFFFAOYSA-N	511.413	4.816	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2	195156364	DNVOYJNQXFVIDS-PNXLDRMFSA-N	770.367	4.526	50	1	KJGF	
CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@@H](C)[C@H](C[C@H](O)[C@H](C)[C@H](C)O)O2)[C@H](OC(=O)CCC1=C(C)C(=O)OC1=O)C(C)C	255281751	XSAUQGOGRPZDJV-UHIZLQKYSA-N	768.982	4.577	50	1	KJGF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	586939650	QNCVWPNOMATFMX-SSDOTTSWSA-N	510.308	4.756	50	1	KJGF	
Cc1ccc(C(=O)[C@H](Br)[C@@]2(c3ccc(C)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1	963548958	IDAKCOBPNKUFII-NOOLENRPSA-N	508.412	4.806	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)[C@@H]1C=C[C@@]2(CO)O[C@@H](O3)[C@H](O)[C@@]1(O)[C@H]2O	2356471584	ZLWGHMHYLKBJKX-XPGJZQKCSA-N	871.043	4.703	50	1	KJGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1ccc(S(=O)(=O)N2CCCCC2)cc1	587606337	HCAQOKCMKYYJTM-OZXSUGGESA-N	558.450	4.819	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@@]2(C)O)[C@@H]1O)CCC=C(C)CNCC	2356372470	FRTAZEZKHUPGJB-ILNWVHSXSA-N	529.762	4.560	50	1	KJGF	
C=CC(=CC(=O)C[C@H](C)C[C@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@H](O)[C@@H](C)[C@H](C)OC(=O)CCC1=C(C)C(=O)OC1=O)CC	2356399893	JRPPQSKIGUCXKH-AMSBWQBNSA-N	590.754	4.976	50	1	KJGF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O	95614926	SMGHKJRPGSJJQW-KMWKJMJFSA-N	743.699	4.982	50	1	KJGF	
CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@@H](O)[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)[C@H](OC(=O)CCC1=C(C)C(=O)OC1=O)C(C)C	255230131	LXLWLNOOTVYECO-KZFYRIDNSA-N	766.966	4.785	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	299818649	ZLUUPZXOPGORNG-MUZZJDLCSA-N	784.394	4.916	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@@]2(C)O)[C@@H]1O)CCC=C(C)C	2356353848	CXENLOXFSCDORT-SEZOVNKOSA-N	516.719	4.944	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@](CCNC)(CCOC)Cc2cccc(c2)C1	2356360261	BVCLWNSJCAGOGM-QDEJSLESSA-N	860.190	4.896	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4CCC[C@@]5(CNCCSSCC6(CCCCC6)NC(=N)N[C@@H]2C=CC[C@@H]3O)C[C@@H](CCN5)Oc2cc(c(CO)cc2O)C[C@H]41	2356372277	AZGDSRUGPQJXHV-JWUFMDTOSA-N	840.166	4.670	50	1	KJGF	
C=CC(=CC(=O)C[C@H](C)C[C@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@H](O)[C@H](C)[C@H](C)OC(=O)CCC1=C(C)C(=O)OC1=O)CC	2356399894	JRPPQSKIGUCXKH-DABLOLBWSA-N	590.754	4.976	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(C)O)CCC=C(C)C	2356419908	IOXQIKVIMPBKFV-SWGICCEDSA-N	540.741	4.966	50	1	KJGF	
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](Br)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	84633832	VMCJKTRJGFZYKA-DKRGWESNSA-N	621.609	4.902	50	1	KJGF	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)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	587314252	DYGNQUYARZKNPP-RFNGCAFZSA-N	762.792	4.629	50	1	KJGF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2/C=N/OCCCCCC(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N\O	1857765429	PDRHOJIVDMXSPA-UWOJMYESSA-N	911.854	4.851	50	1	KJGF	
C[C@]1(O)CCC[C@@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@H](c3ccc(NO)cc3)CC[C@]6(O)C[C@](CO)(NC(=N)N)CSS[C@@H]4CO)O[C@H]21	2356291782	AHEQQURTCKMJAS-ORNAQFFVSA-N	768.955	4.841	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@@H](C)Cc2cccc(c2)C1	2356639561	VBWGPQUYIIMKSK-NXHWUGKKSA-N	759.041	4.900	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@](C)(CC[C@@H]1CNC(=O)C13CCCC3)O2	2356867550	WSWCRXKFWGFLDR-WQUWXMKASA-N	896.003	4.646	50	1	KJGF	
COc1ccc(/C=N\NC(=O)c2cn(C3CC3)c3cc(N4CCN(c5ccc(OC)cc5)CC4)c(F)cc3c2=O)cc1	103276621	UKWYKCIFHGYQHN-FZKWRIDDSA-N	569.637	4.583	50	1	KJGF	
COc1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(OC)c1OC	587538634	QLTSRWIPZMMUBB-DVECYGJZSA-N	501.329	4.670	50	1	KJGF	
Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(COc2ccc(B(O)O)c(C=O)c2)nn1C	1857632008	RMIRRIJMEIKMFL-UHFFFAOYSA-N	617.467	4.811	50	1	KJGF	
CCCCCCCC[C@H](Br)[C@H](O)CC=CC=C[C@H](O)CC(=O)NC1=C[C@@](C)(CC)OC1=O	2356714534	AKEOLENLJFVVTD-IXGWMPLNSA-N	514.501	4.841	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCC1(O)CCCCC1)SSCNc1cc(ccn1)CC[C@@]1(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]1O	150344746	WMIIKWNRVCYBJD-RPXBFGOLSA-N	861.048	4.970	50	1	KJGF	biogenic,in-vitro
CC(C)=CCc1c2c(c(O)c3c1O[C@@]14C(=C[C@H]5C[C@H]1C(C)(C)O[C@@]4(CC=C(C)C=O)C5=O)C3=O)C[C@@H](C(C)(C)O)O2	2356387370	QOSIIPFIQGNGLK-KKULCMHTSA-N	562.659	4.517	50	1	KJGF	
NC1=C2CSSC[C@H](CO)[C@H](O)[C@H](Oc3cc4c(cc3O)CCC3=C[C@@H]5C#C[C@H](CCO)CCCC[C@H](O)[C@@H]5[C@H](O)C[C@H]34)C[C@H](Cc3ccc[nH]3)C2=CCN1	2356850332	PPLGOJCIHCONAE-PAMCMWJTSA-N	792.077	4.671	50	1	KJGF	
COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3ccc(S(C)(=O)=O)cc43)[nH]c2c(OC)c1OC	49723138	YHSMOBOHRHLNCV-AWEZNQCLSA-N	574.011	4.641	50	1	KJGF	
C=CCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(CC=C)cc1)C(C)C	150611563	GNJPEDGPOJXRSS-GJITUFOTSA-N	756.783	4.979	50	1	KJGF	
CC(=CC=CC=C[C@@H]1C(C)=C[C@@H]2[C@H](CC[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)C(=O)[C@@H]2O)[C@@H]2C(=O)OC(=O)C(C)=C3C[C@H](O)[C@H](C)C3=C21)C[C@H](C)C[C@@H](O)[C@@H](C)C(=O)O	2356692175	MPPYMLNQFAPEHU-RGQQKKMBSA-N	780.952	4.916	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCc2c(cc[nH]c2=N)-c2cc(cc(N)n2)CC[C@@H]2O[C@@]2(C)C(=O)O[C@H]1C3	2356742981	QFUAQSSBIZDZDH-PKEWHSBVSA-N	662.790	4.940	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C1=C(C=O)CCC[C@@H]1C[C@@]2(C)O)CCC=C(C)C	2356364651	WDDSKNJLIPTUNI-QCSWSFHWSA-N	586.810	4.738	50	1	KJGF	
COc1ccc([C@H]2[C@H](Cl)C(=O)N2n2c(CSc3nnc(-c4ccncc4)o3)nc3ccc(Br)cc3c2=O)cc1	49850505	QSOPOCNBJRALCT-VXKWHMMOSA-N	625.892	4.732	50	1	KJGF	
O=C1c2ccc(O)cc2O[C@](CBr)(CCN2C(=O)c3ccccc3C2=O)[C@H]1c1ccc(F)cc1	587321553	KBPWZUHXIFSDJR-NVQXNPDNSA-N	524.342	4.710	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(CCCN2C(=O)c3ccccc3C2=O)N1	587672593	GMABMAOGRGVPQG-XMHCIUCPSA-N	524.228	4.789	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]43	2356292357	PVPRJQUOQPBGJG-YHSWYINKSA-N	770.974	4.872	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCC1(O)CCCCC1)SSCNc1cc(ccn1)CC[C@]1(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]1O	2356301482	WMIIKWNRVCYBJD-FUCPEPAGSA-N	861.048	4.970	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@H](O)N[C@@H](C)Cc2cccc(c2)C1	2356362156	BUMJOKQJYHWILC-JWMPHXNSSA-N	735.019	4.878	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@@]13C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](Oc5cccc6c5C(=O)[C@@]5(C(O)=CC(Cc7cccc(CO)c7)=C[C@@H]5C6=O)[C@H](CCCO)SS[C@H]5CC(=C[C@H]12)C1=C(NCC=C13)N5)[C@@H]4O	2356830090	JEDNNDKMKUZXAO-PUJFDUMJSA-N	967.172	4.643	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	149690182	SKHARCJJALHOPW-ONQWYEKWSA-N	505.582	4.891	50	1	KJGF	
Cc1cn([C@H]2C[C@H](NC(=O)NCCNc3ccnc4cc(Cl)ccc34)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]c1=O	195520208	YJWAXXSQPVHJQM-LBFZIJHGSA-N	727.338	4.691	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]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-c1cc(Cl)cc(Cl)c1	587285334	RDYSOVFMDAIWIF-LMQCMXTLSA-N	732.997	4.745	50	1	KJGF	
CCOC(=O)c1c(NC(=O)CCl)oc(C)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587687089	YSILWOOWQWUIPX-CWKPULSASA-N	501.780	4.641	50	1	KJGF	
COc1cc([C@]2(CCl)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c(O)cc1Br	962929260	SRVGRSHEBWOUFG-GBXCKJPGSA-N	534.790	4.743	50	1	KJGF	
Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C(\C#N)c2ccc3ccccc3c2)C[C@@H]2CCCNC2=O)no1	1857581391	FRNULBLSAZXZDG-BRCDVQKUSA-N	593.659	4.625	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4C[C@H]5CC[C@@H](NCCSSCC6(CCCCC6)NC(=N)N[C@@H]2C=CC[C@@H]3O)[C@@]2(C5)C[C@@H](CCN2)Oc2cc(c(C(O)O)cc2O)C[C@H]41	2356371776	PYKOMPKZJVDHCT-CCDPMVDESA-N	882.203	4.549	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356837885	LOAJLUTZQQBSJX-ZFKXBWAISA-N	671.841	4.932	50	1	KJGF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)[C@H]2Br	587369780	ORMZIOKVZFFUDM-KCGBWNQBSA-N	539.419	4.717	50	1	KJGF	
CCOC(=O)CCCCCn1c(=O)c(C)cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O	170070992	MCYWHNGDOZVYDQ-VEQHDAMRSA-N	732.058	4.650	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(F)cc2)([C@H](Br)[C@H](Br)c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294707	PJXRXRUJXWJCFA-CJHCWADOSA-N	820.430	4.969	50	1	KJGF	
CC(C)(C)[Si](OC[C@H]1CCC[C@]12CCC[C@@H]1CC[C@@H](CO)C(=O)N12)(c1ccccc1)c1ccccc1	195141738	DJEIQPROTSOTKR-PXFJVXAFSA-N	505.775	4.885	50	1	KJGF	
CCOC(=O)c1c([C@H](C)Br)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12	587616110	BFIIJYZTNKDKAH-NSHDSACASA-N	526.365	4.518	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)Cc3c[nH]c(=N)cc3[C@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356294698	VVAMVNUMPOLWEV-BSIAMUELSA-N	675.829	4.557	50	1	KJGF	
COC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C2=CC=C2)C1=O	43273760	RLTFVJDVGGFUJD-DEOSSOPVSA-N	587.544	4.868	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C3=C(C=O)CCC[C@@H]3C[C@@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	2356751595	UMDBVGPUJFGHBS-JSTPNIRBSA-N	555.800	4.950	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC(=CCN4)[C@]4(CCC5(CCCC5)C4)C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356875877	ZGHAFVXOKCMLCC-UIROQTONSA-N	845.049	4.768	50	1	KJGF	
COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)O[C@@]2(O)c2ccc(OCCBr)cc2)cc(OC)c1OC	49767659	NJYBLOBYXABWFX-LJAQVGFWSA-N	599.430	4.613	50	1	KJGF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NNC(=O)[C@H](Cc1ccc(OC)c(OC)c1)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(F)(F)F	95543068	QQMGBVPJBBZTIF-JHFJJOSTSA-N	750.771	4.608	50	1	KJGF	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@@]1(OC(=O)c1ccoc1)C(=O)CO	118932874	OFXRSNHEVGWGIR-JLWJLQCMSA-N	521.437	4.869	50	1	KJGF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@@H]3[C@](C)(C(=O)[C@H](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](OC(=O)CCSSC)C[C@H]2OC[C@@]32OC(C)=O)c1	169363073	JQGFDIGZCQTUOG-ZAQOVZNKSA-N	980.161	4.823	50	1	KJGF	
O=C(O)C[C@H](Br)[C@]1(c2ccc(Br)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962669053	PHMRNINNNBTTEH-IGKWTDBASA-N	562.258	4.578	50	1	KJGF	
CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3cc4oc(-c5ccc(OC)cc5OC)cc(=O)c4c(O)c32)c2cc(Cl)ccc21	1857589287	QOTSXDFROLEOLM-SSEXGKCCSA-N	571.973	4.575	50	1	KJGF	
CCCN(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)[C@H]3CC[C@@H](C3)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)N[C@H](C)c1ccccc1	150610488	AXCLZXIULQFLJM-FGIGCYQUSA-N	735.971	4.597	50	1	KJGF	
C#CCOC(C)(C)[C@@H](Br)[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@H]4[C@H](C(=O)C[C@@]4(C)O)C(C=O)=CC[C@@H]23)O1	473115446	SSNNPSMBFUTELJ-RYWOKJCPSA-N	535.519	4.634	50	1	KJGF	
CCN(CC)S(=O)(=O)c1ccc([C@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587840340	KJHXHXPBTBFAEM-SZNDQCEHSA-N	548.316	4.791	50	1	KJGF	
CCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@@H]1C[C@]2(C=C(Br)C(=O)[C@H](Br)[C@@H]2O)O[C@@H]1OC	2356604596	ARGVSNGVHWLCCB-RMPBZPBHSA-N	577.354	4.698	50	1	KJGF	
COc1cc2c(cc1OC)[C@@]1([C@@H]3[C@H]4C(=O)[C@H](Br)[C@H]5[C@H]4C[C@@H]3[C@H]5[C@H]1Br)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963797524	YYVWRHJRDRARGK-PRSGSCLZSA-N	668.382	4.886	50	1	KJGF	
CCCNNC(=O)/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1	1772606835	SRCSTPATGCALRY-LWMHEAGWSA-N	526.637	4.641	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4CC5=C[C@@H]6CCC[C@@]6(C[C@]6(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]6O)c3ccnc(c35)N4)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356293226	DYFCFBPNDYHKGP-AAQWPVTLSA-N	824.974	4.791	50	1	KJGF	
CSCC/C=N/NC(=O)c1cnc2ccc(F)cc2c1N[C@@H](CSc1ccccc1)CC(=O)N(C)C	45388561	ZDUMVOOKAFKXJH-STCBLWGXSA-N	527.691	4.894	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCC(O)CO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	49756443	OWMLCUDUBMKZIQ-SUAYZYQDSA-N	624.768	4.797	50	1	KJGF	
Cl[C@@H](Cn1ncc2c(NCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1	71329772	NBRVSSMSYRPVCE-QHCPKHFHSA-N	509.079	4.843	50	1	KJGF	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCOCCOCCOCCOCCOCCOCCc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587045445	JHFWZEZPROVALA-VWYPKUQYSA-N	777.876	4.704	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(CBr)c1scc(Br)c1Br	961948339	GNAPDIPOGDJUJR-WOVHNISZSA-N	714.274	4.603	50	1	KJGF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4(C(=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3OC(=O)CCCC[C@@H]1CCSS1	1857561742	ZCLCQKDQASVDGJ-KEISHJBJSA-N	548.723	4.511	50	1	KJGF	
CO[C@H](CO)CC[C@@H]1CCCC[C@]12CC#C[C@@H]1NC(=N)N[C@H](C(C)C)CSSC[C@@H]1[C@H]1Cc3c4cc(c(c3O[C@@H]1O)OCN2)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@H](O)CC4	2356368607	QQJJRPRITUDXIA-AETBGCJKSA-N	949.246	4.951	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)[C@H](CCCO)CC[C@@H]2CN(CCCOC)CC[C@H]21)C4	2356395303	OOKLGGQCVYQDBJ-LFYZFJSYSA-N	927.101	4.703	50	1	KJGF	
CC(=O)O[C@H]1C[C@H](Br)C(C)(C)O[C@@]1(C)[C@H]1C[C@@H](Br)[C@@](C)(Cl)C[C@H]1OC(C)=O	2356446685	OMBBHMVIDWGJKW-LZGZLGGUSA-N	532.697	4.742	50	1	KJGF	
Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@](C)(C1CCCCC1)[C@H](OOC[C@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@H](O)[C@@H](O)[C@H](O)CO)C3	2356830444	JIKIRKQOTYQHMF-MHKVZHAHSA-N	784.859	4.577	50	1	KJGF	
O=C(CCN1CCN(c2ccnc3cc(Cl)ccc23)CC1)N/N=C/c1cc(Br)c(O)c(Br)c1	103248284	IZFFYAVIEYMCKJ-CCVNUDIWSA-N	595.723	4.781	50	1	KJGF	
O=C(NCCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCc1cccc(CNC(=O)C23CC4C[C@@H](C2)C2(OOC5(CCCCC5)O2)[C@@H](C4)C3)c1	150595761	QRUXWUQZEGAMJW-YXBVEXSZSA-N	667.873	4.599	50	1	KJGF	
C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@H]3C[C@@H]4C(C)(C)O[C@](C/C=C(\C)C=O)(C3=O)[C@]14O2	197879017	FAGBSUBPJIOUSP-VWVIGZQTSA-N	562.659	4.628	50	1	KJGF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)C[C@H]1O	587948631	GILIILNHJAPWLZ-UEZAWEACSA-N	631.370	4.722	50	1	KJGF	
CC[N@@+](C)(CCCCN[P@](=O)(OCc1cnc([N+](=O)[O-])n1C)N(CCCl)CCCl)Cc1ccccc1	1857538228	ZUEIPAHOIWOWKY-NWWLCHBLSA-N	564.475	4.769	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@@H]3CNC(=O)C3)CC[C@@H]1CNC1CCCCC1)O2	2356846103	OKEJWVDVQFLUPG-SLIUUGKASA-N	979.137	4.631	50	1	KJGF	
CS/C(Nc1ccccc1)=C(/C#N)C(=O)N1N=C(O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	45319017	IEOGXJBYZJCOMK-IMBVNOOWSA-N	506.587	4.960	50	1	KJGF	
CS/C(Nc1ccccc1)=C(/C#N)C(=O)N1N=C(O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	45319021	IEOGXJBYZJCOMK-AHVJPXQQSA-N	506.587	4.960	50	1	KJGF	
COC(=O)[C@@H]1C[C@H]([C@H](C[N+](=O)[O-])c2ccc(O[Si](C)(C)C(C)(C)C)cc2)C(=O)N1C(=O)OC(C)(C)C	195498900	VYYXNFIMASURES-AQNXPRMDSA-N	522.671	4.756	50	1	KJGF	
COC(=O)C(C)(C)[C@]1([C@H](C)Br)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963830903	DPNFJBYABHHDDF-ICKUNSISSA-N	512.441	4.809	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H]([C@@H]1CNC(=N)N[C@H](C(C)C)CSSC1)C3)CC[C@H](O)CC(=O)CC2	2356770617	CQBWPOGXOUJYEZ-RRRLRPSDSA-N	667.894	4.600	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@@]2(O)CCNC)CCC=C(C)C	2356778196	ORQJCJRNAXOFFO-IMDIYHSTSA-N	553.784	4.582	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)CCCCO)C3	2356780509	XYEQCHOSKZGKQW-VJXFKSRZSA-N	659.732	4.585	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CBr)(c2ccc(-c4sccc4Br)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318264	PPGSLJCVTRWDDP-UQCHNOROSA-N	776.452	4.677	50	1	KJGF	
COc1cc2c3c(c1)O[C@](CCl)([C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OCc1ccccc1)[C@@H](C2)C3=O	587422011	OSHRZLAYMHXPDP-YSZKGMGVSA-N	662.183	4.605	50	1	KJGF	
C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c1O[C@@]13C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]3(CC=C(C)C=O)C4=O)C2=O	2356477502	YJAOBKYEAUHQLQ-YXFHNXOWSA-N	562.659	4.628	50	1	KJGF	
C=CC(=C)[C@H](C[C@]1(C)[C@H](C)[C@H](O)[C@H](OC(=O)C=CC=CCCCCC)[C@]23C(=C[C@H](O)C[C@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O)OO	2356616861	IXYXKSAIWQZQMQ-DNCZHXODSA-N	632.747	4.701	50	1	KJGF	
C[C@H](CCC(=O)N/N=C/c1ccc(F)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	49803672	PWRKYJDJAHYPKB-PETHVLMXSA-N	528.709	4.654	50	1	KJGF	
CO[C@]12OO[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C1C(=O)C(C)(C)C(=O)C2(C)C	195173444	KMWRGFLHLJJULY-JSOSNVBQSA-N	536.741	4.757	50	1	KJGF	
COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3\C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4/C=C\2C)C3=O)C[C@@]1(C)[N+](=O)[O-]	299818295	UOIOMGXOFWIIRU-JHYZQJBTSA-N	824.921	4.778	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@]12CC[C@]3(CCCO)C(=C(C)C=O)CC[C@@](C)(O)[C@@]3(CC1)[C@@H]2O)CCC=C(C)C	2356363832	MRCGJLIWTBKXCB-ATZDDEKISA-N	586.810	4.882	50	1	KJGF	
CSSCCC(=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	169331690	TYXGCFZRHIEPBA-DDQWWYRKSA-N	920.109	4.805	50	1	KJGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2	587547389	LHACBSFGTJBOMS-OFVILXPXSA-N	517.887	4.935	50	1	KJGF	
CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@@]3(CC[C@H]12)CO3	1857744728	KHPKUNRFOODLLZ-DIBUFECGSA-N	520.739	4.984	50	1	KJGF	
NC1=C2CSSC[C@H](CO)[C@H](O)[C@H](Oc3cc([C@@H]4C=C[C@@H]5C#C[C@@]6(CCO)CCC[C@@H](CC6)[C@H](O)[C@@H]5[C@H](O)C4)ccc3O)C[C@@H](Cc3ccc[nH]3)C2=CCN1	2356812045	BHVNAYUWYXLWCI-SIDVFHMLSA-N	792.077	4.745	50	1	KJGF	
CC[C@@H]1C2=NC(=CC3=NC(=CC4=NC(=C5C(=O)OC(=O)C6=C(C)C(=C2)N=C65)[C@H](CCC(=O)OC)[C@H]4C)C(C)=C3C(C)=O)[C@@H]1C	2356873558	ZFSDATQRHLMLOS-XWYPRVOQSA-N	594.668	4.897	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	169312601	JTAGGECHHOTFDX-WEOXNUMKSA-N	655.764	4.910	50	1	KJGF	
CO[C@H]([C@H](O)CC(=O)[C@H](C)[C@H](O)CC[C@H](C)[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@H](O)[C@H](C)[C@H](C)O)O2)CC[C@H]1C)[C@H](OC(=O)CCC1=C(C)C(=O)OC1=O)C(C)C	2356436723	XSAUQGOGRPZDJV-PQHCIAPESA-N	768.982	4.577	50	1	KJGF	
CC(C)[C@H]1OC(=O)[C@@H](C)[C@H](CCC[C@H](C)Cl)OC(=O)c2csc(n2)[C@H](O)COC(=O)c2csc1n2	2356501758	MBWMZYZBCQWQOJ-RGYORQFESA-N	545.079	4.703	50	1	KJGF	
N#CC1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)S[C@@H]2C[C@H](c3ccc(O)cc3)CC[C@H]12	169701135	KCTIFSGJUSDERL-JTUHZDRVSA-N	594.542	4.884	50	1	KJGF	
Cc1cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	587611149	ZKAUPDLTXXCKSW-SHQCIBLASA-N	539.009	4.543	50	1	KJGF	
C[C@H](NC(=O)/C(C#N)=C\c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1)c1ccccc1	587890148	RRERCIBLOGODJN-UQRWVXEISA-N	517.416	4.883	50	1	KJGF	
CNC(=O)[C@@H]1Cc2ccccc2[C@@]2(CCCC(=O)[C@@H]2Br)N1C(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO	963947332	MZNFIQAJZKANBQ-YYPNVPEFSA-N	650.661	4.535	50	1	KJGF	
CC(C)CCc1c2oc3c(c4c(c(OC5CCCC5)c3c1=O)C[C@H](C(C)(C)O)O4)CSSC[C@@H](NC(=N)N)C[C@H]2O	2356419511	VPKKPSYKJAXYGA-KNXBSLHKSA-N	605.823	4.948	50	1	KJGF	
CCCCCCCC[C@H](Br)[C@H](O)CC=CC=C[C@H](O)CC(=O)NC1=C[C@](C)(CC)OC1=O	2356714535	AKEOLENLJFVVTD-JBAWTIAASA-N	514.501	4.841	50	1	KJGF	
C[C@@H](CC=C1C=C[C@@H](C)c2ccccc21)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)O[C@H](C(N)=O)C(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@]2(C=O)OCSSC[C@H]1C1=CCN=C1	2356816687	DDYYONQPZRTELK-IKKLZUMXSA-N	925.071	4.831	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@@]13C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](Oc5cccc6c5C(=O)[C@@]5(CSS[C@H]7CC(=C[C@H]12)C1=C(NCC=C13)N7)C(O)=CC(Cc1cccc(CO)c1)=C[C@H]5C6=O)[C@@H]4O	2356834381	KMSKDLJLVQUFMJ-KABZKCAXSA-N	909.092	4.502	50	1	KJGF	
C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)[C@H](Br)[C@H]4C[C@@H](C(=O)O)CC[C@]4(C)[C@H]3C[C@@H](C(=O)O)[C@]12C	2356812039	BHRXAICFKZIDHZ-PHCNNPJNSA-N	541.479	4.710	50	1	KJGF	
CCOP(=O)(OCC)/C(C#N)=C(\Nc1ccc2oc(C)cc2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O	34689204	YUCRWVKPUACQSH-UQWHDRFCSA-N	571.615	4.705	50	1	KJGF	
O=C(N/N=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1Nc1ccccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	73310038	DEWDWPMLQOVDAK-QCOHSWCKSA-N	551.519	4.774	50	1	KJGF	
O=C(CCl)NC[C@@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587323712	SMGRTVFBQNEFQF-UPVQGACJSA-N	518.766	4.903	50	1	KJGF	
Cc1cccc2c1[C@](CCl)([C@@H](C#N)c1nnc3n1CCCCC3)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963863213	QRFRFJAIRKZQMJ-JVAFGIKQSA-N	528.053	4.691	50	1	KJGF	
COc1ccc(S(=O)(=O)Oc2ccccc2/C=C(\C#N)C(=O)Nc2nnc(Cc3cccc(F)c3)s2)cc1	1911581043	DCLZLUINTSPQNF-XDJHFCHBSA-N	550.593	4.590	50	1	KJGF	
NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C/c3c(Cl)c4ccccc4oc3=O)cc2-c2ccc(C(F)(F)F)cc2)cc1	653905127	AQYNYSMSLUBEKD-ZHSUKTGHSA-N	615.977	4.729	50	1	KJGF	
Cn1c(=O)nc(O)c2c1nc(CCl)n2C[C@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963007894	KGMVKZOYNMEFNY-IANOAQMISA-N	657.514	4.805	50	1	KJGF	
Cc1ncccc1[C@@]1(CBr)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C	963060190	CVABOQLZZDPLEX-WOVHNISZSA-N	544.446	4.507	50	1	KJGF	
[N-]=[N+]=NCCOCCO[Si@]1(OCCOCCO)n2c3c4ccccc4c2N=C2N=C(N=c4c5ccccc5c(n41)=NC1=NC(=N3)c3ccccc31)c1ccccc12	1857629949	CWDGPMBOEGQVJJ-UHFFFAOYSA-N	775.862	4.740	50	1	KJGF	
CC[C@@H]1C#C[C@@H]2C=C3CCc4cc(O)c(O[C@@H]5C[C@H](Cc6ccc[nH]6)C6=CCNC(N)=C6CSSC[C@H](CO)[C@@H]5O)cc4[C@@H]3C[C@H](O)[C@@H]2[C@H](OCCO)CC[C@@H](NC[C@H](C)O)C1	2356815114	COWFMZCCJNWEMS-OXAFZYOESA-N	893.226	4.664	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43	2356861645	ULEMCIWDJWRTCZ-UESCUZLESA-N	775.006	4.668	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)c(=O)n(CC(=O)OCc2ccccc2)c1=O	195769816	DSMZZXLAGCGJQG-GTVIQNQPSA-N	634.919	4.732	50	1	KJGF	
CN1C(=O)[C@@]23C[C@H]4C(C)(C)[C@]5(C[C@]41CN2CC[C@@]3(C)O[Si](C)(C)C)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	253848935	CBODMSZVZPBUCU-XFJSLBOZSA-N	565.787	4.655	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1cc(S(F)(F)(F)(F)F)ccc1O	962048813	YRZNPWODGHGZEZ-SONWIMMPSA-N	599.578	4.831	50	1	KJGF	
CC=C(C=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]5[C@H](C)C[C@@H]6O[C@@]5(O[C@H]6C(C)(C)OC(C)=O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C	2356452332	MPNANMSQFJADEE-APJCMMOJSA-N	730.936	4.819	50	1	KJGF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CO	118932859	KYYRPEWARYYNPS-ZULDAHANSA-N	521.437	4.869	50	1	KJGF	
COc1ccc(C(=O)N(SN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])N(C(=O)c2ccc(OC)cc2)C(C)(C)C)cc1	150589589	BSYVPPVFYOMXDO-BLCKFSMSSA-N	642.138	4.979	50	1	KJGF	
C=CCOC(=O)[C@@H]1Cc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2[C@](CCl)(c2c(N)n(Cc3ccccc3)c(=O)n(CC(=O)OC)c2=O)N1	963167617	AVLHIDDLIBXBCC-NKTCMXKJSA-N	785.301	4.576	50	1	KJGF	
C=C1C=CC=C([C@@H]2CC[C@]3([C@H](CCCO)C(=C(C)C=O)CC[C@]3(C)O)[C@@H]2O)COCC#CCC(C)=CC[C@H]1NCC	2356371465	KBPHHQNEGAKPRT-FXSGFLQRSA-N	565.795	4.970	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)C[C@H]1C=C(CN[C@H](C)CCOC)CCC1	85544267	RNTHYRRWJDWFBY-VVFWBOEDSA-N	656.949	4.945	50	1	KJGF	biogenic,in-vitro
COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1	170084153	LQXYDGHSLQNYCW-FQEVSTJZSA-N	544.746	4.600	50	1	KJGF	
C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CBr	299832324	USPHUURADYNSNW-JZHKGMGZSA-N	511.453	4.707	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(CCCN2C(=O)c3ccccc3C2=O)N1	587672590	GMABMAOGRGVPQG-DMZKTXOQSA-N	524.228	4.789	50	1	KJGF	
CC=CCCCCC[C@H]1C=C2[C@@]3(CC(=O)O)CC4=C(C(=O)OC4=O)[C@H]4[C@H]1C[C@@H](C(=O)CCC=CC)O[C@@]24OC3=O	2356700504	PZLSMKXFWOLXHD-NSOMWGBGSA-N	552.620	4.514	50	1	KJGF	
CCCCCC[C@](C)(O)[C@H]1Cc2c(cc3c(c2OC)C(=C2CCC(=O)[C@@H](c4ccc5c(c4)=CCN=5)C2)C(C=O)=C(C(=O)OCC)O3)O1	2356819250	FANDSZUOCNOXFV-HYLCKLAVSA-N	641.761	4.833	50	1	KJGF	
CC(=O)O[C@@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@](CC3=C[C](N)NC=C3)(CCNC(=N)NCSSCCCCCC[C@H](O)C1)CC2=O	2356825312	GOZFOZOBLWISPA-NPYCNQADSA-N	744.017	4.740	50	1	KJGF	
C=C1CC[C@H](Cl)C(C)(C)[C@@H]1C[C@@]12OC(C)(C)[C@H](Cl)C[C@]1(Cl)C(=O)C1=C(C2=O)C(=[N+]=[N-])C(=O)C=C1O	42875157	HYDZZTKLIACTQZ-NLBVGZHFSA-N	541.859	4.643	50	1	KJGF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](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](OC(=O)CCSSC)C[C@H]2OC[C@]23OC(C)=O)c1	169363071	JQGFDIGZCQTUOG-DTJLDEGGSA-N	980.161	4.823	50	1	KJGF	
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)CCl)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C	255227078	LNIMEAZSVWCUJG-DDQCEMGUSA-N	930.400	4.525	50	1	KJGF	
CC1=C(C#N)[C@@H](c2ccc(C#N)cc2)N(CC(=O)N2CCN(C(C)C)CC2)C(=O)N1c1cccc(C(F)(F)F)c1	263620748	MJSBQGLWAKMDDF-HHHXNRCGSA-N	550.585	4.911	50	1	KJGF	in-vitro
COc1ccc2c(c1OC)[C@](CBr)(C1(Cl)CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963729670	KMDKKEWRQQRXHK-RUZDIDTESA-N	531.834	4.814	50	1	KJGF	
CCc1cccc(CC)c1-n1nncc1CN1C(=O)[C@]2(C(C#N)=C(N)Oc3c(N)cc4nc5ccccc5nc4c32)c2ccccc21	1772599873	SLLZOSJOEKAUDD-BHVANESWSA-N	619.689	4.990	50	1	KJGF	
[N-]=[N+]=NCCSSCCn1cc(C(=O)CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)nn1	1772633878	LGRJUDYDLTXAOB-UHFFFAOYSA-N	510.089	4.570	50	1	KJGF	
CN(C)C(=O)c1cc2c[nH]c(=Nc3ccc(C(=O)NCCCCCCN=C=S)cc3O)nc2n1C1CCCC1	1857599832	SNSYBIKXPFJLTK-UHFFFAOYSA-N	549.701	4.512	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc5c(cn4)CC[C@@H]4CCC[C@@]54[C@@H]4CC[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356294219	SMDSBBPMBFOKKF-QONVQQOISA-N	841.017	4.958	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OC)C[C@@H]([C@@](C)(O)C2CCNCC2)O3)O1	2356543730	SGGCXOBYLNMFHV-JSROCUGRSA-N	640.733	4.930	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSS[C@H](CCCO)[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@@]6(CO)C=C[C@H]([C@@]41C2)[C@@](O)([C@@H]5O)[C@@H]6O)NC3	2356817711	DMTVLTFBBCCEDX-IWJBFQFUSA-N	981.199	4.890	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@]12Cc1cc3cc(C[C@H](CO)CCCO)c(=O)oc3cc1O2	2356840863	WIZVQVBXVWAPIN-KKCRIECVSA-N	762.971	4.852	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SS[C@H]1NC2=C4C5=C1CC=C5[C@@H]1CC[C@@H]5CCC(=C4[C@]51C[C@]1(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]1O)CN2	2356862923	VCSDUHZBOWAMRT-HBUMTMTOSA-N	935.130	4.748	50	1	KJGF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)c1ccccc1[C@H](Br)[C@@H]3Br)C(=O)C2	27305254	OBSODVFXWXEQLQ-LEJSXIJDSA-N	559.364	4.959	50	1	KJGF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSSc1ncccc1[N+](=O)[O-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)c1c(C)cc(C)cc1C)C(=O)OC	169300341	CZCUSKVSWXFPBT-NLQTYAGUSA-N	988.225	4.748	50	1	KJGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2	587547388	LHACBSFGTJBOMS-BWKNWUBXSA-N	517.887	4.935	50	1	KJGF	
NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)[IH2]=O)c12)[C@@H]1CCCc2cccnc21	1772642647	MNAZTJAVYQATRR-XMMPIXPASA-N	585.490	4.510	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@@H](O)N[C@](CCNC)(CCOC)Cc2cccc(c2)C1	2356774940	FRNPQHDUMRSXRQ-SCXNXZJZSA-N	792.115	4.858	50	1	KJGF	
CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc(CBr)cc1)CCc1cc(O)c(O)c(O)c1-2	29566245	PJDOTIURSBQTBI-SFHVURJKSA-N	528.424	4.865	50	1	KJGF	
C=CC(=C)[C@@H](C[C@]1(C)[C@H](C)[C@@H](O)[C@@H](OC(=O)/C=C/C=C/CCCCC)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O)OO	72123665	IXYXKSAIWQZQMQ-WEGARGOPSA-N	632.747	4.701	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CBr)c1ccccc1OCC(F)(F)F	963141843	JUIAKHKNHAJOFO-XOBRGWDASA-N	551.381	4.969	50	1	KJGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)([C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OCc1ccccc1)O2	587373943	UUFMBAULGDRMQB-ADXNAEDLSA-N	649.188	4.705	50	1	KJGF	
CC(C)(C)OC(=O)N1CC[C@@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)[C@@H](CO[Si](C)(C)C(C)(C)C)C1	962919683	KLFQEEJXLQAYCO-ZTEVPRNISA-N	508.707	4.899	50	1	KJGF	
COc1ccc2c(c1OC)[C@]1(C(C(=O)O)=NN(c3cccc(Cl)c3)C(=O)[C@@H]1I)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963809523	XEKACMBGQNEWHI-HVNZXBJASA-N	726.911	4.592	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@]12Cc1cc3cc(C[C@H](CO)CCCO)c(=O)oc3cc1O2	2356487783	LYYDTCRTTWIFJK-GGERUEEPSA-N	805.032	4.564	50	1	KJGF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(CCl)c1ccc(CCNS(C)(=O)=O)cc1	962989150	OLEMSWWNTDFXCK-SSEXGKCCSA-N	619.567	4.589	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@@]2(C)O)CCC=C(C)C	2356457747	BBRSMPWBTYRUPL-IDTJYGKXSA-N	510.715	4.992	50	1	KJGF	
O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(-c2ccc3c(c2)OCO3)cc1	95589228	CNUMKEJVHUETIG-PGGKNCGUSA-N	534.160	4.782	50	1	KJGF	
NNC(=O)c1ccc2nc(C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1	587091544	FTYZBNJMZPQXQZ-UHFFFAOYSA-N	576.216	4.860	50	1	KJGF	
CC(C)(C)OC(=O)N[C@@H]1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@H](Br)C1	587545325	QWSBTVXTNSDLTM-GSKSXGFKSA-N	504.377	4.933	50	1	KJGF	
CCOC(=O)[C@@H](Cl)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(C)C	587618472	RLFGZHWROVQMJN-IBGZPJMESA-N	509.968	4.852	50	1	KJGF	
COc1cc(C[C@H]2[C@@H](O)CSSCc3cc(O)c(OC4CCCC4)cc3CC[C@H](OCO)C[C@H]2O)cc(OC)c1O	85595650	MKRJKGNHTIYIIU-WSKLTFMVSA-N	610.791	4.570	50	1	KJGF	biogenic,in-vitro
CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CCl)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CCl)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169365221	LVRGJMXFWISSOI-NYUHLGLFSA-N	964.845	4.744	50	1	KJGF	
Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O	170174734	UDGSGDOQYSIASD-NNKZKLSWSA-N	665.958	4.581	50	1	KJGF	
C/C(NNC(=O)Cc1ccccc1)=C1\C(=O)c2ccccc2[C@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12	962953091	HPMWUTDXNMDZBX-ZRYJBNJPSA-N	561.604	4.934	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43	2356292356	PVPRJQUOQPBGJG-UESCUZLESA-N	770.974	4.872	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356294510	PRAKZDJEXRWSAD-WBTWAVCZSA-N	742.920	4.596	50	1	KJGF	
CC(=O)O[C@@H]1C[C@](C)(Cl)[C@H](Br)C[C@@H]1[C@]1(C)OC(C)(C)[C@@H](Br)C[C@H]1OC(C)=O	2356446687	OMBBHMVIDWGJKW-VKRZGTMMSA-N	532.697	4.742	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@H]2[C@@H]3Cc4c5cc(c(c4O[C@@H]3O)OCNC3(CC#C[C@@H]2NC(=N)N1)CCCCC3)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@H](O)CC5	2356769079	WFSQGLRSPWTTNS-IYAQHECJSA-N	847.113	4.938	50	1	KJGF	
N#Cc1c(C#N)c(SSc2c(C#N)c(C#N)c(N)n2-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1N	1655796	YQJSZUDAVNUNRT-UHFFFAOYSA-N	514.546	4.997	50	1	KJGF	
COc1ccc([C@@H]2[C@@H](Cl)C(=O)N2n2c(CSc3nnc(-c4ccncc4)o3)nc3ccc(Br)cc3c2=O)cc1	49850507	QSOPOCNBJRALCT-FGZHOGPDSA-N	625.892	4.732	50	1	KJGF	
Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(Cc2ccccc2)c1=O	170070954	GDUDOYNDZCGTDX-UJEAOUBZSA-N	679.985	4.575	50	1	KJGF	
Cc1cn([C@H]2C[C@H](NC(=O)Nc3cccc4ccccc34)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)nc1O	473136946	VOPRBGUQQVPDNY-YTFSRNRJSA-N	524.694	4.910	50	1	KJGF	
COc1cc(CCN2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1OCCCSSCCN	1772584690	DSUVZVBZNSPSQB-UHFFFAOYSA-N	511.153	4.984	50	1	KJGF	
COc1c([N+](=O)[O-])cc(F)cc1[C@]1(CBr)N[C@@H](C)Cc2cc(Br)c(F)cc21	587725420	DJWRTMHPSDCZOW-NIVTXAMTSA-N	506.141	4.817	50	1	KJGF	
C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]3CC[C@]12C)OO	2356522264	BFAYWASUFSUKAN-FLGBEZNQSA-N	508.740	4.940	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356804459	NVGLVLODXGJHJN-SYWSZXAASA-N	713.902	4.681	50	1	KJGF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN/C=C3/C(=O)C[C@@H](Cl)C3=O)cc1Br)[C@@H]2O	150544553	YNMCLVMISHJRBL-SWZMVGRNSA-N	875.587	4.615	50	1	KJGF	
Cc1ccc(S(=O)(=O)n2ccc([C@@]3(CCl)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)cc1	587606385	HOARQEJDXXYXJL-JYFHCDHNSA-N	509.967	4.835	50	1	KJGF	
COc1c([N+](=O)[O-])cc(F)cc1[C@@]1(CBr)N[C@H](C)Cc2ccc(F)c(Br)c21	587725984	HCRJXZBEVYXADH-DYBLOJMWSA-N	506.141	4.817	50	1	KJGF	
COc1ccccc1[C@H](c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O)N(CCCl)CCCl	473081791	DODWVTHBBCPNEQ-HSZRJFAPSA-N	500.378	4.751	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c1ccccc12	587688261	KDVCPOPZJIVDKX-AOUSDQRYSA-N	532.624	4.933	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@H](O[C@@H]2C=C[C@H](C)[C@@H]3C=C[C@H]4[C@H]([C@@H](C)C[C@@H](C)[C@H]4O[C@@H]4C[C@H](OC(C)=O)[C@H](O)[C@H](C)O4)[C@]3(C)C(O)=C3C(=O)O[C@@]4(CC(C=O)=C[C@H](O)[C@@H]4C=C2C)C3=O)C[C@@]1(C)[N+](=O)[O-]	2356837461	CJWOJYUQTRKAKJ-DVVRWVCXSA-N	955.064	4.515	50	1	KJGF	
Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@@H](Cl)[C@@H]4c4ccccc4Cl)c[nH]c3c12	103211611	PSFVNRKCRXLXFJ-ICSRJNTNSA-N	501.757	4.527	50	1	KJGF	
CN(C1COC1)C(C)(C)/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	261188255	YELZMARZEBVKBL-GYZZIOIESA-N	610.694	4.557	50	1	KJGF	
O=C(Cl)c1ccccc1[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	587287583	VBFMPVRNEFXBIE-CHTNASIDSA-N	737.157	4.886	50	1	KJGF	
COc1ccc([C@@]2(CCCCCCCl)c3ccccc3C[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)N2C(C)=O)cc1OC	961784831	LUNWFXJVBVAVNI-BQXSUFNCSA-N	636.189	4.828	50	1	KJGF	
O=CC1=COc2c(CCl)cc(Br)cc2[C@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962708636	ZYFLJFOIHICMJF-PXNSSMCTSA-N	534.687	4.664	50	1	KJGF	
CC[C@@H]1CCC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2[C@H]2C=C[C@H]1SSCC1=CC2=CN[C@H]1N	2356833916	JYNREMMHPGHAQH-BFPNEIFJSA-N	512.697	4.864	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5cc(C6([C@H](CO)CCO)CCCC6)c(=O)oc5cc1O2)[C@@H]43	2356868629	XDWVJIJENBUZQM-VBFCMMGXSA-N	901.161	4.971	50	1	KJGF	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(=O)CCCCBr)cc1	1654000	DHBARGAAFWXYDK-UHFFFAOYSA-N	513.435	4.788	50	1	KJGF	
COC(=O)c1ccc2c([N+](=O)[O-])cc3c(c2c1)[C@@H](CCl)CN3C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1	49678725	VXTWJWWWFAYIDU-SFHVURJKSA-N	550.999	4.939	50	1	KJGF	
Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C2=O)[C@@H](Br)[C@@H]4Br)c1	169302404	PKSKJABNRUWCNU-AKPBFSNOSA-N	532.232	4.530	50	1	KJGF	
COc1ccc(Cc2nnc(-c3ccc(Cl)cc3)n2CC(=O)NNC(=S)Nc2ccc(Cl)cc2)cc1	1857552620	XLDNWTJPOZNJHF-UHFFFAOYSA-N	541.464	4.869	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(C)O)[C@@H]1O)CCC=C(C)C	2356353844	CXENLOXFSCDORT-HYKJKDMVSA-N	516.719	4.944	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4NC5=C6C7=C4CC=C7[C@@H]4CC[C@@H]7C[C@H]8C[C@@H]9C[C@@]%10(CO)O[C@@H](O3)[C@H](O)[C@@](O)([C@H]%10O)[C@H]9[C@@]47C6=C8CN5)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356827725	IOUSQUWRVMMZSG-NRSPPUJSSA-N	915.099	4.853	50	1	KJGF	
O=C1[C@H](Cl)[C@@]2(CC(/C=C/c3ccccc3O)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1	6009704	FVDDWMROGCYDMW-SXOVMZTOSA-N	567.048	4.879	50	1	KJGF	
CCOC(=O)C[C@H](O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]42OO3)c1ccc([N+](=O)[O-])cc1	102089192	RNFYZAVKSVZRQU-UFVHKQFPSA-N	505.564	4.814	50	1	KJGF	
CC(=O)OC[C@@H](Br)[C@@]1(C)CC=C2[C@@H](C1)[C@H](OC(C)=O)C[C@@H]1[C@@]3(COC(C)=O)C[C@H]3[C@H](OC(C)=O)C[C@@]21C	206035423	WXOXKGLRHFVTBW-XDZQAXMYSA-N	583.516	4.518	50	1	KJGF	
CCN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@H]2Cn2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)CC1	207715370	OTSKDHVXZWBYCH-WRIIZRRBSA-N	637.764	4.864	50	1	KJGF	
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@+]3([O-])CCCC[C@@H]3CCl)ccc(NCC[N@@+]3([O-])CCCC[C@@H]3CCl)c21	253664635	GXYOPEPYCSBIOP-HJCZORRFSA-N	621.562	4.909	50	1	KJGF	
COc1ccc([C@@H]2[C@@H](Cl)C(=O)N2c2ccc(OCC(=O)N/N=C3\C(=O)N(CN4CCCCC4)c4ccccc43)c3ncccc23)cc1	1911577767	DHXZUMLILDHZPC-JJIZFNRPSA-N	653.139	4.628	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C[C@@H]([C@@H]3CNC(=O)C34CCCCC4)C1)O2	2356856801	SDMWLCFLGFVADQ-IOIQMBHESA-N	934.052	4.819	50	1	KJGF	
CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3ccc(Cl)cc3)cc2F)ccn1	169345155	JFZSKKWSBXCPGI-WKULSOCRSA-N	522.972	4.642	50	1	KJGF	
CS(=O)(=O)[C@H](Br)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587359554	IBDJRVDAKUESTO-PMVMPFDFSA-N	505.361	4.551	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)[C@@H]1CCN(CCCOC)[C@@H](CC)C1)C3	2356351032	OIRXHEKOEVOYMF-VMRSVPHOSA-N	844.999	4.920	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSSCc3cc(O)c(O[C@@H]4CCC[C@H](CCCO)C4)cc3CC[C@H](OCO)C[C@H]2O)cc(OC)c1O	2356775063	GUACWZSDWYKWTP-YBFZLBORSA-N	682.898	4.959	50	1	KJGF	
NC(=O)c1oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H]4OCSSC[C@H](c5cc[nH]c5)[C@H]([C@@H]5CC#C[C@H](O)C[C@H]6C=CC(=CC5)c5ccccc56)CN[C@H](O)[C@]34O)ccc2c(=O)c1-c1ccc(O)cc1	2356824219	GTOZTGNFEUCHKU-YFWVOOMISA-N	964.084	4.820	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](C(C)C)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]2(C)C(=O)O[C@@H]1C3	2356826606	HYFUTOKEILGMNK-WECKBNNWSA-N	708.903	4.558	50	1	KJGF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@@H](Br)C(C)(C)F)[nH]c4c3)cc2)CC1	587087397	PRLCSOURXREORM-JOCHJYFZSA-N	516.459	4.789	50	1	KJGF	
CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(C=O)C[C@@]3(O)[C@H]2C=C(C)[C@]32N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)[C@@H]2C(C)(C)[C@]12OC(=O)CCC	962711771	MSGVWBWTQFVLKC-XDAHDJDGSA-N	701.779	4.811	50	1	KJGF	
CCC[C@@H](OC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	29244287	IGUQQQGEAGTSCE-AOYPEHQESA-N	627.521	4.899	50	1	KJGF	
CC(=O)O[C@]1(C[C@@H]2CC[C@]3(CO)[C@@H](Br)CC[C@@](C)(O)[C@@H]23)CC[C@H](Br)C(C)(C)C1	140449068	FEUZBDRXHJRJEM-SECQQYICSA-N	524.334	4.965	50	1	KJGF	
CCC=CC[C@H](Br)[C@H](C[C@@H]1O[C@H](OC=C=CBr)C[C@H]1OC(C)=O)OC(C)=O	2356693178	AIFQKRQNEPGCPM-KERAJNJYSA-N	510.219	4.513	50	1	KJGF	
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CBr	58583407	OLTFUEJINDSCMR-ZEQRLZLVSA-N	604.542	4.668	50	1	KJGF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccccc3F)[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]2OC(=O)O[C@]12C	653753141	DZDPKDXCXSKAIF-WYZHFZGISA-N	981.166	4.701	50	1	KJGF	
COc1ccc(N/C(C#N)=C2\C(=O)c3ccccc3[C@@]23c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cn1	962626501	JTHBXDGYUBJEQS-MYMRXXKBSA-N	594.624	4.869	50	1	KJGF	
C=CCOc1c(OC)cc(/C=C(\C#N)n2cc([N+](=O)[O-])nc2C)c2c1CN1CCc3cc4c(cc3[C@H]1C2)OCO4	1857568136	DLBDUSRANXWECU-DHLYGQESSA-N	541.564	4.579	50	1	KJGF	
COc1ccc([C@@H]2C=C(c3ccc(C)cc3)N(c3ccc(OC)cc3[N+](=O)[O-])[C@@H]3C(=O)OC(=O)[C@@H]32)c(OC)c1	195469943	SSRFGHWUEIOHSK-KWTBFXGESA-N	530.533	4.642	50	1	KJGF	
Cc1cc(/C=N/NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4sccc4n3)cc2)cc(C)c1O	299837594	RSMAHTSDYGXRPV-JFLMPSFJSA-N	502.600	4.673	50	1	KJGF	
O=C(CCl)N[C@@H](Cc1c[nH]c2ccccc12)c1nc2c(Br)cnc(Br)c2[nH]1	587009338	AKMOTNHUMXBHFZ-ZDUSSCGKSA-N	511.605	4.603	50	1	KJGF	
COc1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(OC)c1OC	587538635	QLTSRWIPZMMUBB-NTKDMRAZSA-N	501.329	4.670	50	1	KJGF	
COc1ccc(N/C(C#N)=C2\C(=O)c3ccccc3[C@]23c2cccc(F)c2CCN3[C@H]2CCSC2)cn1	962701789	LNDABMXLXYORRK-XOURAEDDSA-N	512.610	4.923	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356310667	BVRWUSZFLOGZJD-FIALVJRFSA-N	712.894	4.947	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CC=C[C@@H]2CN(CCCOC)CC[C@H]21)C3	2356371149	WPPVWTVHVBWZDN-WDCSGHJKSA-N	796.914	4.555	50	1	KJGF	
COc1ccc(-c2nc(S(=O)(=O)C(F)(F)[C@@H](F)I)[nH]c2-c2ccc(OC)cc2)cc1	28218013	UPEGDPXQTHSOLS-KRWDZBQOSA-N	552.312	4.858	50	1	KJGF	
C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@@H](CNC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	85594588	LOVLGSSBPWPWCI-MAEZWAEXSA-N	688.872	4.810	50	1	KJGF	biogenic,in-vitro
CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3c(O)ccc4ccccc34)cc2F)ccn1	169334434	IDHJQISXCBJVOX-VTNSRFBWSA-N	554.586	4.848	50	1	KJGF	
Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]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-c1ccc(C(C)C)cc1	587284961	NGMNVRQMORCMHM-VVUPHFFYSA-N	706.188	4.561	50	1	KJGF	
COc1cc(C(=O)c2sc3ccccc3c2NC(=O)CI)cc(OC)c1OC	653808351	LJHCRCQZJXTBAK-UHFFFAOYSA-N	511.337	4.532	50	1	KJGF	
Cc1cccc2c1[C@@](CBr)(c1cnc(Cl)nc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963853972	KWMLJZXBRRYFFQ-OPAMFIHVSA-N	510.816	4.713	50	1	KJGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587499570	VUYXMXAEAKYJPV-PMERELPUSA-N	545.039	4.714	50	1	KJGF	
COc1cc2nccc(Oc3ccc(NC(=O)N/N=C/c4cn(-c5ccc(F)cc5)nn4)cc3)c2cc1OC	1857571151	CLLJHGQBMJTRBU-FJEPWZHXSA-N	527.516	4.920	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C3=C(C=O)CCC[C@@]3(C=C[C@H]1CCO)C[C@@]2(O)CCNC)CCC=C(C)CNCC	2356642327	CULPWGNPSNCXOR-VLQDQJDVSA-N	622.891	4.706	50	1	KJGF	
COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(/C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3/C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4/C=C\2C)C3=O)C[C@@]1(C)[N+](=O)[O-]	169373135	UOIOMGXOFWIIRU-SOYWSWRKSA-N	824.921	4.778	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)[C@H](CCCO)CC[C@H]2CN(CCCOC)CC[C@@H]21)C4	2356395305	OOKLGGQCVYQDBJ-XXMDNFSRSA-N	927.101	4.703	50	1	KJGF	
CC(C)Oc1ccc(/C=N/NC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	8386148	ZZKJKSIVYUCQBO-PWDRKSFLSA-N	520.611	4.564	50	3	KJGF	
Cc1nn(-c2ccccc2)c2c1[C@@]1(C(=O)N(CCCCCCBr)c3ccccc31)C(C#N)=C(N)O2	98081987	CLCSBLVRORNEHN-MHZLTWQESA-N	532.442	4.855	50	1	KJGF	
CCCCCCCCCCCCCCCCOC[C@H](CCl)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O	160874669	NKASHFOXPIXFGC-UJTNNZJDSA-N	720.134	4.801	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	587611152	ZKAUPDLTXXCKSW-SQHAQQRYSA-N	539.009	4.543	50	1	KJGF	
CC(C)[C@@H]1OC(=O)[C@H](C)[C@H](CCC[C@H](C)Cl)OC(=O)c2csc(n2)[C@H](O)COC(=O)c2csc1n2	2356501759	MBWMZYZBCQWQOJ-XNKXANNVSA-N	545.079	4.703	50	1	KJGF	
Cc1ccc(N/N=C2/C(=O)S/C(=C(\C#N)C(=O)Nc3sc4c(c3C(N)=O)CCCC4)N2c2ccccc2)cc1	49802312	YUNDAWVMACTLJR-DFPTVKGZSA-N	556.673	4.914	50	1	KJGF	
O=C(Cn1cnc2scc(-c3ccc4ccccc4c3)c2c1=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	73140271	WUTBNDFWJHSWPO-IPBVOBEMSA-N	517.954	4.990	50	1	KJGF	
CCOCCOP(=O)(OCCOCC)[C@H](N/C(SC)=C(/C#N)C(=O)NCc1ccccc1)c1ccccc1	103207952	ZAMDZZRYCMIUQH-DHJMZRGKSA-N	561.641	4.989	50	1	KJGF	
COC(=O)[P@](=O)(OC)OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O	195763877	DLNDONLSMKZXLS-ZCHISWAKSA-N	783.983	4.540	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]12c1ccccc1C[C@@H]2Br	963077501	QOHYTXMZIJIRLQ-LFYAFONDSA-N	541.442	4.729	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=C[C@]5(C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl)c1[nH]cnc1C[C@H]1C(=O)N2CCC[C@H]2C(=O)N15	963218723	IXNZZZSREGWRDU-DHOMNBKCSA-N	737.681	4.677	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)CCC[C@H]2CN(CCCOC)CC[C@H]21)C4	2356375523	GDDKITRLIFSTJG-NRMRHMFQSA-N	869.021	4.704	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@H](O)N[C@H](C)Cc2cccc(c2)C1	2356577880	VPDMYYNJXCYSSD-XMCVFBEOSA-N	690.966	4.861	50	1	KJGF	
CCC=CCC=CC=CC=CC=C[C@@H]1OC(=O)CC[C@H](Cl)C=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]3CC[C@H](O)[C@H](C)O3)[C@H](C)O2)[C@@H](C)O1	2356663476	HSTVDLJXYWTSDW-NDQBWIIJSA-N	767.353	4.831	50	1	KJGF	
C=CC(=C)[C@H](C[C@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@H](OC(=O)C=CC=CCCCCC)C[C@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O)OO	2356747725	SHPSAYQITLDCQK-DNCZHXODSA-N	632.747	4.701	50	1	KJGF	
CO[C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=C(C)C(C)=CC=CC(C)=CC#N)[C@@H]1O[C@]2(C[C@H](O)[C@H](C)[C@@H](C=CC#N)O2)C(C)(C)[C@@H]1OP(=O)(O)O	2356797369	NVKSILKDWYODMN-LQYBOMOKSA-N	692.787	4.769	50	1	KJGF	
C[C@]12CCSSC[C@]3(CCCC4=C5[C@H]6CC[C@@H](C[C@H]61)[C@@H](CCCO)[C@@]52CC4=O)CCNC(N)=N3	103525207	AIWCHFLKKZMMOD-MTFVXPJOSA-N	503.778	4.699	50	1	KJGF	biogenic,in-vitro
Cc1c(F)c(=O)oc2cc(-n3cc(CCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)nn3)ccc12	1857629036	RDDQKPNOYFEEOW-KDWZMCHGSA-N	555.603	4.588	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OC)C[C@H]([C@@](C)(O)C2CCNCC2)O3)O1	2356543731	SGGCXOBYLNMFHV-VLVNFARTSA-N	640.733	4.930	50	1	KJGF	
COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(=O)OCCl)c(C)c4c(c3[C@@H](COC1=O)N1[C@H]2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@@H]1C#N)N2C)OCO4	2356747202	XNKBGTRNSVZEGA-KNTFAUTJSA-N	821.305	4.773	50	1	KJGF	
CC(=CC=CC=C[C@@H]1C(C)=C[C@@H]2[C@H](CC[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2C(=O)OC(=O)C(C)=C3C[C@H](O)[C@H](C)C3=C21)C[C@H](C)C[C@@H](O)[C@@H](C)C(=O)O	2356835554	KSWWJVWRJTVGFO-HLZDSUTQSA-N	782.968	4.708	50	1	KJGF	
O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1NC(=O)C12CC3CC(CC(C3)C1)C2	6041390	KAOICPRWZNOEPN-UHFFFAOYSA-N	566.905	4.881	50	1	KJGF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@@]1(OC(=O)c1ccoc1)C(=O)CO	118932871	OFXRSNHEVGWGIR-HERIDDTFSA-N	521.437	4.869	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)c(F)c2)c2c(N)ncnc21	211022301	YQBZUMLDZJOWCG-OABJIQBASA-N	523.572	4.858	50	1	KJGF	
CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCC(O)CC1	223571268	BAEZECRSOHKZLK-OEZHIIBRSA-N	624.721	4.856	50	1	KJGF	
Cc1cc([C@@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587686237	BYSCZGVHJZDKRL-LOKFHWFJSA-N	586.893	4.654	50	1	KJGF	
COc1cc(CCNC[C@@H](O)COc2cccc3ccccc23)ccc1OCCCSSCCN	1857563167	QJSQCJQXYAAGGS-HSZRJFAPSA-N	516.729	4.529	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4C[C@H]5C#C[C@@H](CNC[C@@]6(C5)C[C@@H](CCN6)Oc5cc(c(C(O)O)cc5O)C[C@@H]41)SSC[C@]1(C[C@H]4C=C[C@@H]5CCC[C@@]5(C4)C1)NC(=N)N[C@H]2C=CC[C@@H]3O	2356368313	JSWMARWJENCUKD-NNIZHQGHSA-N	956.285	4.965	50	1	KJGF	
COc1ccc([C@H]2C(C#N)=C(/N=C/c3ccc4c(c3)OCO4)Oc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc32)cc1	84711730	HMUWYKSWYCHQTN-PSVUBMJASA-N	587.639	4.650	50	1	KJGF	
CC(C)(O)[C@@H]1Cc2c(c3c4oc(c(Cc5ccc(NO)cc5)c(=O)c4c2OC2CCCC2)[C@H](O)C[C@@H](N=C(N)N)CSSC3)O1	85594374	CIEYXJBPYPMRRK-QFWMQHCXSA-N	656.827	4.541	50	1	KJGF	biogenic,in-vitro
COc1ccc(OC)c(C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H](OC(=O)CCSSC)[C@@]3(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[C@]2(O)C3(C)C)c1	169363070	JQGFDIGZCQTUOG-VVVVHHPLSA-N	980.161	4.823	50	1	KJGF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@](CBr)(c2cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c2)N1	963687575	OEBZCTZCOICDOC-WOVHNISZSA-N	717.289	4.926	50	1	KJGF	
CNC(=O)[C@@H]1Cc2ccccc2[C@](CCl)(c2ccc(F)cn2)N1C(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO	963936968	BRLIBGKQJRFJMR-PTBLFGFCSA-N	633.211	4.840	50	1	KJGF	
CN(C)C(=O)c1cc2c[nH]c(=Nc3ccc(C(=O)NCCCCCN=C=S)cc3F)nc2n1C1CCCC1	1857573105	FPKVUHOVRYFYRM-UHFFFAOYSA-N	537.665	4.556	50	1	KJGF	
CC(C)(/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CC2(COC2)C1	207759721	OECSGHDUGHCIMQ-DZSAKIAFSA-N	622.705	4.559	50	1	KJGF	
C[C@@H]1Cc2cc([C@@]3(CCl)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc2N1S(C)(=O)=O	587369712	NWDINHBNHWOZMK-BZBXLLDXSA-N	515.990	4.735	50	1	KJGF	
COc1ccc2c(c1OC)[C@](CBr)(c1cc(O)ccc1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963729942	LGMCGYSCIQOCFH-NDEPHWFRSA-N	565.420	4.502	50	1	KJGF	
CC1(C)OC2=C(C(=O)/C(=N\NC(=O)c3ccncc3)c3ccccc32)[C@H](n2cc(-c3ccccc3)nn2)[C@H]1Br	1857554546	KOOMHWKSADCALP-AFPJRIRPSA-N	583.446	4.582	50	1	KJGF	
CC1CCN(C(=O)c2cccc(-n3cc(CO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)nn3)c2)CC1	1857560913	ZLSPVNODDDKSOJ-SRTZXGJTSA-N	566.699	4.864	50	1	KJGF	
CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@H](OC(=O)[C@]23CCCC[C@H]2CCC(=O)N3)C2(Cc3ccc(O)c4c3CCCO4)CCNCC2)OC(C)=O)CC[C@H]1O	2356544119	DCRUZKQQPJEXOA-QGJFNPAXSA-N	820.128	4.974	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CCC[C@@H]([C@@H]3CNC(=O)C34CCCC4)C1)O2	2356811172	BEXUDGXMJBFPBH-CDHICBRMSA-N	922.041	4.653	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSSC[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@H]2O[C@@]3(CO)CC[C@@H]1[C@](O)([C@@H]3O)[C@H]2O	2356840759	MUEPZOGAFLUOHS-UGKZJQQXSA-N	899.097	4.583	50	1	KJGF	
CC(C)(C)OC(=O)N1CC[C@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)[C@@H](CO[Si](C)(C)C(C)(C)C)C1	962919673	KLFQEEJXLQAYCO-FXABVQRQSA-N	508.707	4.899	50	1	KJGF	
CC(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(C)(C)[C@@H]3[C@H](O)C[C@@]12C)OO	2356693794	PEENKKFVUCWOON-YIBPBELOSA-N	508.740	4.940	50	1	KJGF	
CC[C@@H]1Cc2cc(O)c(O[C@@H]3C[C@H](Cc4ccc[nH]4)C4=CCNC(N)=C4CSSC[C@H](CO)[C@@H]3O)cc2[C@@H]2C[C@H](O)[C@H]3[C@@H](O)[C@H]4CC[C@](CCO)(C#C[C@@H]3C=C12)C[C@H](O)C4	2356816772	DEUCNLUNMCNNNX-WZGYCUIESA-N	862.168	4.668	50	1	KJGF	
COc1cc(/C=N/NC(=O)C[C@H]2CSC(N3N=C(c4ccccc4)C[C@@H]3c3c(F)cccc3F)=N2)ccc1O	98082884	LZYANADLCNZFJG-YCJZYIDHSA-N	549.603	4.842	50	1	KJGF	
Cc1ccc([C@@H]2[C@@H](Cl)C(=O)N2c2ccc(OCC(=O)N/N=C3\C(=O)N(CN4CCCCC4)c4ccccc43)c3ncccc23)cc1	1911579104	LYXYMLJFFKJWPX-JJIZFNRPSA-N	637.140	4.928	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@@]2(C)O)CCC=C(C)CNCC	2356422516	OIUOLDYFMIZCJQ-YFRQEOJZSA-N	553.784	4.582	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=CN[C](N)C=C3[C@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356816805	JFOXACFCHKFWRW-CFZIWDDESA-N	646.811	4.929	50	1	KJGF	
COC(=O)C(C)(C)[C@@]1([C@@H](C)Br)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963830906	DPNFJBYABHHDDF-PNIPZHNDSA-N	512.441	4.809	50	1	KJGF	
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(=O)[C@@H](C)CC)CC[C@]2(O)CCl)C1=CC(=O)OC1	2356346325	OJICUDLHEUVKBY-DMILYSJYSA-N	671.224	4.683	50	1	KJGF	
COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CCl)cc3)nc(N)c2cc1OC	13782117	UIQGXHPFAXTQFN-UHFFFAOYSA-N	500.043	4.737	50	1	KJGF	
COc1ccc(-c2nc(S(=O)(=O)C(F)(F)[C@H](F)I)[nH]c2-c2ccc(OC)cc2)cc1	28218017	UPEGDPXQTHSOLS-QGZVFWFLSA-N	552.312	4.858	50	1	KJGF	
CC(C)/C=C(\C#N)C(=O)N1CC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	224115325	DVKXBKYPQSOGFU-GQEMFKIVSA-N	511.561	4.714	50	1	KJGF	
COc1cc2c(cc1OC)[C@@](c1ccc(C)cc1)([C@@H](Br)CC(=O)O)N(C(=O)c1ccccc1N)CC2	963154710	DOFVGSWJGABBGS-LSYYVWMOSA-N	553.453	4.775	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1([C@@H](Cl)C(=O)c1ccccc1)C(F)(F)F	963155301	ZBJRUYKJYKYJGK-KPHUOKFYSA-N	504.914	4.637	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@H](C)Cc2cccc(c2)C1	2356465299	NDNIIEPVKBIGRS-JYANAVMESA-N	745.014	4.857	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)C[C@H](CO)C[C@@H]2[C@@H](CC)N(CCCOC)CC[C@H]21)C4	2356777960	IOFRUUJMIBOPOR-ZVCFIJINSA-N	927.101	4.701	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43	2356850741	WRKMUAPGYDXCMV-UESCUZLESA-N	771.982	4.606	50	1	KJGF	
C=CCNC(=O)NNC(=O)c1sc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)nc1C	49109801	YGAPCFCVNYJIQH-UHFFFAOYSA-N	510.982	4.894	50	1	KJGF	
COc1ccc2c(c1OC)[C@](CBr)(c1ccc(S(C)(=O)=O)cc1F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963797106	XKMHRQZCISVWED-LJAQVGFWSA-N	629.504	4.634	50	1	KJGF	
CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@H](OC(=O)[C@]23CCCC[C@@H]2CCC(=O)N3)C2(Cc3ccc(O)c(OC)c3)CCNCC2)OC(C)=O)CC[C@@H]1O	2356630009	XZGZLIZEALOUKY-FFTHWYQQSA-N	794.090	4.657	50	1	KJGF	
CNCC[C@@H]1C=CC(=CC[C@H](C)[C@@H]2CNC[C@]3(O)[C@H](Oc4ccc5c(c4)O[C@H](C(N)=O)C(=C4C=CC(O)=C[CH-]4)C5=O)O[C@H](C(=O)O)[C@H](O)[C@H]3OCSSC[C@@H]2C2=CCN=C2)c2ccccc21	2356812958	CBMZVYUYVFLQPT-USPFIRMJSA-N	940.130	4.852	50	1	KJGF	
CN(Cc1ccc(C#N)cc1)[C@H](Cc1cncn1C)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1	13489036	JHFMJRWJSSLDJT-WJOKGBTCSA-N	514.633	4.698	50	1	KJGF	
COc1cc(NC(=O)CCc2ccc(C(F)(F)F)cc2)ccc1/C=N/NC(=O)c1ccc(O)c(C#N)c1	13492725	KKUMRKCHDDZWQQ-IBBHUPRXSA-N	510.472	4.626	50	1	KJGF	
CC[C@]12CCCN3C[C@@H](Br)[C@]4(C(=Nc5ccc(Br)cc54)[C@@](Cl)(C(=O)OC)C1)[C@@H]32	27204459	WPYNQKYQLDTWHR-CRSFFPMXSA-N	530.688	4.965	50	1	KJGF	
COC(=O)c1cc(OC)c2c(c1-c1c(/C=C(\C#N)C(=O)c3ccc(C)cc3)cc(OC)c3c1OCO3)OCO2	84633605	YIBVDIYWYQSNLC-GIJQJNRQSA-N	529.501	4.713	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c1ccccc12	587687080	FHLQASNYNOPVTL-JLTPVHFHSA-N	532.624	4.933	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)NCCCNC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	96900460	LFHWYSZIJAFLOH-UPUGBVAPSA-N	806.947	4.672	50	1	KJGF	
Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCc2ccccc2)c1=O	170071017	SELFORVPMFTKKG-XHAJMTSNSA-N	694.012	4.770	50	1	KJGF	
COc1cc(/C=N/NC(=O)Cc2ccc(Oc3ccnc4cc(OCCCN5CCOCC5)c(OC)cc34)c(F)c2)ccc1O	299831308	YMAOSZPMGYKLNN-QLQYKETESA-N	618.662	4.683	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)[C@@H]1C=C[C@@]2(CO)O[C@@H](O3)[C@@H](O)[C@@]1(O)[C@H]2O	2356471582	ZLWGHMHYLKBJKX-ORPSXCIKSA-N	871.043	4.703	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]23[C@H](C(=C(C)C=O)CC[C@]2(C)O)[C@@H](CCO)CC[C@@]13O)CCC=C(C)C	2356712534	FUMXMYVRKJLHII-DCQKPYBVSA-N	586.810	4.738	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]23[C@H]4C(=C(C)C=O)[C@@H](C=C[C@]4(CCO)C=C[C@]12O)C[C@]3(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@](C)(CCOC)Cc2cccc(c2)C1	2356747398	PNHPQWGCQWDVKS-WNCCTDEISA-N	871.169	4.978	50	1	KJGF	
CO[C@@H]1C[C@H](Cl)[C@H]2C[C@H](C=C=CBr)O[C@H](C)[C@H](Br)[C@@H](C[C@@H]1Br)O2	2356791856	JBCZLUISYLBRQQ-VDMZZSAGSA-N	537.514	4.925	50	1	KJGF	
CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)(C)C)NC(=O)CCCC[C@H]1CCSS1	28529083	YAHRDILFXJHSQX-FKBYEOEOSA-N	570.221	4.708	50	1	KJGF	
CCOC(=O)C1=C(N)OC(c2c[nH]c3ccccc23)=C(C#N)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12	53243377	ORNVSLPPXNHCSQ-WJOKGBTCSA-N	516.557	4.651	50	1	KJGF	
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@]31N[C@H](C)Cc2ccc(F)c(Br)c21)C4(C)C	587848434	ILJSVRMMZMHUNV-CJXGPJJZSA-N	560.504	4.555	50	1	KJGF	
Cc1cc2c(cc1O)[C@](CBr)(c1ccc(OCc3ccccc3)c3nc(O)ccc13)N[C@H](C(=O)O)C2	963521862	CVTJMWSSLBJBAM-DWACAAAGSA-N	549.421	4.771	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@@H](CO)CCCO)c(=O)oc5cc1O2)[C@H]43	2356299433	CZPLUNNNYPVBJJ-WVNDEOMPSA-N	829.054	4.871	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@@H]([C@](C)(O)C1CCN(CCCOC)CC1)C3	2356638836	SHPOOSRPHYMNBY-UVLPOPHJSA-N	786.919	4.923	50	1	KJGF	
CC[C@@H]1CCC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2[C@H]2C=C[C@H]1SSCC1=CC2=CN[C@@H]1N	2356833919	JYNREMMHPGHAQH-YNAVAEDRSA-N	512.697	4.864	50	1	KJGF	
C[C@@H](NC(=O)N(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)[C@H]3CC[C@@H](C3)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1	150531477	CFGQHOYXHMEVGV-GXRNZHSVSA-N	747.982	4.597	50	1	KJGF	
O=C1C[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2c1ccc1c2CCCC1	587530075	ATWSQCPWGVOYQA-XMMPIXPASA-N	504.446	4.606	50	1	KJGF	
Cc1ccc(Oc2ccc(C(=O)N3CCC[C@H](C(=O)NCCSSCCN(C)C)C3)cc2)cc1	618012452	GJLPYCNWJZKTCA-QFIPXVFZSA-N	501.718	4.699	50	1	KJGF	
CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@@H](C)[C@H](CC[C@H](C)[C@@]1(C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N31)O2)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C	963204293	LRXDIOIWFHFTIF-DOMBTSLJSA-N	983.210	4.593	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CC=C[C@H]2CNCC[C@H]21)C3	2356358687	UTIRHNIOUOXFQP-HFSYSCMFSA-N	694.781	4.588	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@](C)(O)C1CCCC1)C4	2356618723	DWXJOMWSBSMXJO-WWPLPHPGSA-N	755.861	4.756	50	1	KJGF	
C[C@]1(c2sc(B(O)O)cc2Br)c2cc(F)c(F)cc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	963029560	DLINBNCHYGKTIP-FYBSXPHGSA-N	654.294	4.993	50	1	KJGF	
CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C(C)C	28562996	LRLNBFKJLRIHLQ-XJABCFGWSA-N	576.612	4.581	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl	253636233	WLMKFJQKEGELLN-ZXECKOOISA-N	539.427	4.817	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CO	1857533772	KYYRPEWARYYNPS-ZPZHTWQZSA-N	521.437	4.869	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356294503	PRAKZDJEXRWSAD-NPIKXJIOSA-N	742.920	4.596	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)[C@@H]1C=C[C@]2(CO)O[C@@H](O3)[C@H](O)[C@@]1(O)[C@@H]2O	150344715	ZLWGHMHYLKBJKX-RADAREEPSA-N	871.043	4.703	50	1	KJGF	biogenic,in-vitro
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2	169361325	DNVOYJNQXFVIDS-QIVUOJAHSA-N	770.367	4.526	50	1	KJGF	
COc1c([N+](=O)[O-])cc(F)cc1[C@@]1(CBr)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587569910	SKLSRGPUECWICR-PGRDOPGGSA-N	504.264	4.700	50	1	KJGF	
COc1cccc2cc([C@@]3(CBr)N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)oc12	587672766	HOBVROSAJOCTLF-MQJDWESPSA-N	511.185	4.876	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@H]1c1ccccc1	618011791	JYKVBEBHNWLWKO-OALUTQOASA-N	542.554	4.614	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CC)CN3C(=O)CC3=C(C=C(N)NC3)[C@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356858348	SZCYYMFQNCEGRL-WNPRGJMGSA-N	705.899	4.766	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CBr)(c2c(Cl)cc(C(F)(F)F)cc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288962	MTDPBZAFDGJICT-QQFQLPJKSA-N	752.316	4.512	50	1	KJGF	
COc1cc2c(cc1OC)[C@](CBr)(c1cccc(F)c1Br)NCC21CCOCC1	963185355	FDDNPCKVZYPVHS-QFIPXVFZSA-N	529.244	4.895	50	1	KJGF	
COc1ccc(Cc2nnc(NC(=O)/C(C#N)=C/c3ccccc3OS(=O)(=O)c3ccc(F)cc3)s2)cc1	1911586580	NBQOYULBYNYWOR-XDJHFCHBSA-N	550.593	4.590	50	1	KJGF	
C=C(C=CC=C(CO)[C@@]12CC[C@@]34C(=C(C)C=O)[C@@H](C=C[C@@H]3CCO)C[C@](O)(CCNC)[C@@]4(CC1)[C@@H]2O)CCC=C(C)CNCC	2356396631	QKMOGRVTEZBLPA-BFRIINTNSA-N	622.891	4.706	50	1	KJGF	
CC1(C)C[N@@]1P(=O)(NC(=O)OCC/N=C1/C(O)=C(Cl)/C(=N\CCOC(=O)NP(=O)([N@@]2CC2(C)C)[N@@]2CC2(C)C)C(O)=C1Cl)[N@]1CC1(C)C	1857561940	GETOVEGRORMMSH-DUYGRPEYSA-N	753.562	4.944	50	1	KJGF	
O=C(NNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1	1911586348	VTGSYFHZVSKLRF-RUZDIDTESA-N	510.985	4.589	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356310668	BVRWUSZFLOGZJD-HWWMVBTPSA-N	712.894	4.947	50	1	KJGF	
CC(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(C)(C)[C@@H]3[C@@H](O)C[C@]12C)OO	2356693791	PEENKKFVUCWOON-RUCHZUDNSA-N	508.740	4.940	50	1	KJGF	
CCOC(=O)C[C@H](O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@]42OO3)c1ccc([N+](=O)[O-])cc1	43427349	RNFYZAVKSVZRQU-GUNPPRBASA-N	505.564	4.814	50	1	KJGF	
COC[C@@H]([C@@H](O)[C@H](O)C(=O)NCC[C@@H](C)c1nc(/C=C/C[C@@H]2O[C@@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](O)C3(C)C)co1)N(C)C	169687722	FRXOVDDVHJLWBQ-CZEUQOAJSA-N	929.206	4.572	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CBr)c1ccccc1OCC(F)(F)F	963141842	JUIAKHKNHAJOFO-VLIAUNLRSA-N	551.381	4.969	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)CCC=C(C)C	2356659881	WXNMFMQSQBFMRM-RTMXLORFSA-N	529.762	4.560	50	1	KJGF	
C=CCNC(=S)NC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CCCC2=O)N1c1ccc(S(N)(=O)=O)cc1	101883987	BRDAVMJWMHLVBA-HSZRJFAPSA-N	588.542	4.637	50	1	KJGF	
N#CC1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@@]12C(=O)N(Cc1cnnn1-c1ccccc1Cl)c1ccccc12	1772626857	QHBQYGVTIRUIMH-YTTGMZPUSA-N	598.026	4.518	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]24C(=O)O[C@H]1[C@@H]3[C@H]1C=C[C@H]4[C@H](O)C1	2356868314	XAGFYCSFIYMCJG-QBYJMNFUSA-N	865.047	4.973	50	1	KJGF	
C[C@H]1CC(C)(C)N[C@H](CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)O1	14243560	RNYACSWESRKBHG-HOTGVXAUSA-N	501.263	4.564	50	1	KJGF	
C/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSS[C@H]3CC[C@@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]34	85594564	CJGTUHLXTZFJKR-XKSMSYEZSA-N	744.936	4.703	50	1	KJGF	biogenic,in-vitro
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(CCl)c1ccc(CO)cc1	962992133	XZZPMEPWMJQMSU-NDEPHWFRSA-N	528.432	4.990	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)CCC=C(C)CN[C@H](C)CCOC	2356457341	MWBNXKQAPINJTO-HODSMIOZSA-N	654.933	4.576	50	1	KJGF	
C[C@@]12CCSSC[C@H](NC(=N)N)CC[C@H]3CSSCC[C@@H]4[C@H](CO)C[C@H]1CC1=C3C(=O)C[C@]142	2356538950	WWUAIFYCTPIOKY-RMZZFCHLSA-N	527.847	4.715	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OC)C[C@H](C(C)(C)O)O3)O1	2356774329	VNKCDIZGMDQHRG-NFQMXDRXSA-N	571.626	4.950	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCN[C]4C=C(C=CN4)C4(CCCC4)C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)C(O)=CC(C3CCCCC3)=C[C@H]12	2356839111	XAZRKNJGNKGSTK-IKUWCEGSSA-N	751.944	4.605	50	1	KJGF	
CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c2ccccc2)cc1	4470404	PECPRCSSCYKLHZ-VEILYXNESA-N	548.577	4.599	50	1	KJGF	
CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2ccc3ccccc3c2O)c2ccc(C)cc2)cc1	28562929	XBTYBBKGYXUZQU-MWAVMZGNSA-N	531.634	4.988	50	1	KJGF	
O=C1[C@H](Cl)[C@@H](c2ccc(Cl)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccccc2c1=O	44405327	LJDHFDBPONIXEY-NHCUHLMSSA-N	551.415	4.614	50	1	KJGF	
CC(C)CN(NC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1)c1nc(C#N)ncc1Br	58609391	GTKCSCGQHRWFML-UHFFFAOYSA-N	519.403	4.978	50	1	KJGF	
COC(=O)[C@H]1O[C@H](Oc2cc3c(c4ccccc24)[C@H]([C@@H](C)Cl)CN3C(=O)c2cc3cc(OCCN(C)C)ccc3[nH]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	95540518	AGDNEYSNKABNAX-XGORHDDOSA-N	794.254	4.705	50	1	KJGF	
O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](CBr)(c3cccc([N+](=O)[O-])c3Br)N12	962671180	SCXVJDJAZNBNRO-YADHBBJMSA-N	549.219	4.643	50	1	KJGF	
Cc1cc2c(cc1O)[C@](CCl)(c1cc(C)n(-c3cccc(Br)c3)c1C)N[C@H](C(=O)O)C2	963549045	IPZYZLXWARRDBJ-URXFXBBRSA-N	503.824	4.952	50	1	KJGF	
COc1cc(N[C@H](C)CCCNC(=O)NNC(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ncccc2c1	1857636327	UVRUTWPMHMFEGX-SXSDINLZSA-N	515.536	4.887	50	1	KJGF	
CC(=CC=CC=C[C@@H]1C(C)=C[C@@H]2[C@H](CC[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2C(=O)OC(=O)C(C)=C3C[C@H](O)[C@H](C)C3=C21)C[C@H](C)C[C@H](O)[C@@H](C)C(=O)O	2356835555	KSWWJVWRJTVGFO-LXKBZZNLSA-N	782.968	4.708	50	1	KJGF	
CCC[C@@H](OC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	29244304	IGUQQQGEAGTSCE-AZGAKELHSA-N	627.521	4.899	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)[C@H](CCCO)C[C@@]2(C)O)[C@@H]1O)CCC=C(C)C	2356545706	XBABXNPBODWVDZ-FMLDWLQNSA-N	544.773	4.969	50	1	KJGF	
CSC[C@H](NC(=O)OCc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C	3989593	YEIHIAKNVFDXRE-IUKTVIPNSA-N	735.863	4.669	50	1	KJGF	
CCOC(=O)[C@@]1(C(C)=O)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-]	100057169	YKCKMQKNCVPZNN-QVKFZJNVSA-N	605.695	4.560	50	1	KJGF	
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(OC(=O)c1ccoc1)C(=O)CCl	253634465	NWYQZMMKNLPECF-GHOUWFDVSA-N	504.982	4.600	50	1	KJGF	
Cc1cc(=O)oc2cc(OCCCn3cc(CCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)nn3)ccc12	1857634746	SJSRXDMSEOXWRB-UZDYHUSRSA-N	595.693	4.929	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@@H](CO)CCO)c(=O)oc5cc1O2)[C@@H]43	2356339640	RQPONHDWCVOFAK-YCGQKFTBSA-N	817.043	4.705	50	1	KJGF	
[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)C3CC3)nn2[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O	96175703	OYOWDDFYVROSHC-JOCHJYFZSA-N	567.553	4.812	50	1	KJGF	
Cc1ccc(-c2ccc(N3C(=O)C(O)=C(C(=O)CC(C)C)[C@@H]3c3cccnc3C(=O)NN(C)C)cc2)s1	96176927	WIFXWHDQNJSIKI-VWLOTQADSA-N	518.639	4.840	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCC[C@@H](C(N)=O)S(=O)(=O)O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	685933074	ZOHXWSHGANNQGO-PEUUSJRBSA-N	977.618	4.587	50	1	KJGF	investigational
N#CC1=C(N)OC2=C(OC(CO)=C[C@@]23N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)[C@@H]1c1cccc2ccccc12	962929153	RQLOOTQCIBLWGH-KQDQWFAOSA-N	601.615	4.758	50	1	KJGF	
Cc1cc(C)c2c(NC(=O)CCl)c([C@@]3(C)N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)sc2n1	962982185	WLAGMNAVCYBVHE-DMZKTXOQSA-N	514.381	4.884	50	1	KJGF	
C[C@]1(O)CCC[C@@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@H](c3ccc(NO)cc3)CC[C@]6(O)C[C@](CO)(NC(=N)N)CSS[C@H]4CO)O[C@@H]21	2356291781	AHEQQURTCKMJAS-KBQYRMSASA-N	768.955	4.841	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)C[C@H](CO)C[C@@H]2[C@H](CC)N(CCCOC)CC[C@@H]21)C4	2356777959	IOFRUUJMIBOPOR-XZQMYQCPSA-N	927.101	4.701	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356809282	APHUPWKQVDHKJW-RDPBFAOESA-N	716.926	4.744	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43	2356825127	KQRQLEHRTOOCFM-QPBCTNQDSA-N	773.998	4.830	50	1	KJGF	
O=C(NNC(=S)Nc1ccc(OC(F)(F)F)cc1)c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1	82154063	YFTFGURTWRWKQK-UHFFFAOYSA-N	574.400	4.812	50	1	KJGF	
CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@@H]2CNC(=O)C24CCCCC4)O3)C=C2N=CC=C21	150345569	ROWYVWSJUIDENM-QEKXULEMSA-O	909.022	4.563	50	1	KJGF	biogenic,in-vitro
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CSSC)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	299818439	DNVOYJNQXFVIDS-REXAWOQHSA-N	770.367	4.526	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C3=C(C=O)CCC[C@@H]3C[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)CN[C@H](C)CCOC	2356352025	LCJRIEFNLOXWQC-CMPVNHBRSA-N	656.949	4.945	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@@H]3CNC(=O)C3)CC[C@H]1CNC1CCCC1)O2	2356865591	WCPWWNUKBIBPCW-FLPWHCDOSA-N	965.110	4.624	50	1	KJGF	
C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSS[C@H]3C[C@@H]4C(=O)C=C[C@H]5[C@H]([C@@H]3N5C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2)[C@H]4NC	85594524	JRCCCMGOXSKFHK-BGMJPOTCSA-N	825.022	4.999	50	1	KJGF	biogenic,in-vitro
CC(C)CN(NC(=O)CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)c1nc(C#N)ncc1Br	169352979	NODOQACNGSHCJW-UHFFFAOYSA-N	590.519	4.943	50	1	KJGF	
CCn1cc(C(=O)N/N=C(\C)c2ccc(F)cc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21	1911576454	IMSGEXMLCNIYLT-UXHLAJHPSA-N	505.619	4.910	50	1	KJGF	
COc1cc(N(C)CCN(C)C)c(NC(=O)CNC(=O)[C@@H](F)Cl)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1	1911584304	DULVJMBWSUTLLA-AREMUKBSSA-N	617.513	4.617	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)CN[C@](CCNC)(CCOC)Cc2cccc(c2)C1	2356373463	ATIGDZQOHYAMCU-WJUBIICNSA-N	874.217	4.939	50	1	KJGF	
CC=C(C=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@@]35CC[C@]3(C)[C@@H]6[C@H](C)C[C@@H]7O[C@@]6(O[C@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](O)[C@@H]1O	2356434043	BWRWOLPTABXRGU-YOQJJXNGSA-N	730.936	4.819	50	1	KJGF	
CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCl)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)O[C@@]3(C)[C@@H]1C2	261185090	XDOCLNUXJQEBKF-NUILKXLYSA-N	650.025	4.896	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(NC(=O)C(Cl)Cl)=C(Cl)C(=O)c1ccccc12	587688951	OKDDCPHPHSWZFY-JLTPVHFHSA-N	532.624	4.933	50	1	KJGF	
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@@]31N[C@@H](C)Cc2cc(Br)c(F)cc21)C4(C)C	587849390	LBSBTLDVFWROFS-VHIWTBEPSA-N	560.504	4.555	50	1	KJGF	
COc1cc(N(C)CCN(C)C)c(NC(=O)CNC(=O)[C@H](F)Cl)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1	1911584305	DULVJMBWSUTLLA-SANMLTNESA-N	617.513	4.617	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C5=C(NC3)N[C@H]3CC5=C[C@@H]2[C@]41C[C@]1(O)[C@H](O)[C@H](Oc2cccc4c2C(=O)[C@@]2(CSS3)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]2C4=O)O[C@@H](CO)[C@H]1O	2356851968	QLRBQQUYKWTXNW-XGAXAVGESA-N	935.130	4.892	50	1	KJGF	
Cc1onc(-c2ccccc2)c1CN([C@H]1C[C@@H]2CC(C#N)=CC=C2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1	42807682	AKNRMXWWJLCGHB-UIOOFZCWSA-N	581.702	4.598	50	1	KJGF	
COC(=O)[C@@H](CSSC[C@@H](NCCC(=O)c1sccc1Br)C(=O)OC)NCCC(=O)c1sccc1Br	72113973	PYSOJDWXEYPWEF-HZPDHXFCSA-N	702.534	4.824	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H]3/C(=C(/C)C=O)[C@@H](C=C[C@H]3CCO)C[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	85544435	ORQJCJRNAXOFFO-SGVFWCNHSA-N	553.784	4.582	50	1	KJGF	biogenic,in-vitro
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)c1ccccc1[C@H](Br)[C@H]3Br)C(=O)C2	195347610	OBSODVFXWXEQLQ-BVBUJDMSSA-N	559.364	4.959	50	1	KJGF	
O=C(CCCN=C=S)Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-]	299868448	ZZWGWZIWPWVTGD-UHFFFAOYSA-N	557.220	4.838	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(CCl)C(C)(C)N1C(=O)c2ccccc2C1=O	963066706	QAUMQASQNQAKER-WDCWYOMISA-N	596.080	4.674	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43	2356292355	PVPRJQUOQPBGJG-QPBCTNQDSA-N	770.974	4.872	50	1	KJGF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccco1)C(=O)CCl	8674098	WOFMFGQZHJDGCX-AEKQVYDYSA-N	521.437	4.869	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@](C)(C(=O)NCCCCCCNC(=O)[C@@]3(C)O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]3[C@]64OO5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1857651610	KAYGEJSVXBXIRM-BJIIFMHPSA-N	676.848	4.788	50	1	KJGF	
C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@H](/C(C)=C\CO)[C@H](O)C[C@@H]%10O[C@@H]9C[C@H](C)[C@@H]8O[C@@H]7C[C@@H]6O[C@]5(C)CC=C[C@@H]4O[C@H]3C[C@@H]2O1	253916051	UJQILEWLFZXTGQ-PBEAOFHJSA-N	899.128	4.900	50	3	KJGF	
CCOC(=O)[C@@]1(C(=O)CBr)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-]	150361982	BCGBBBROOVRFLZ-QVKFZJNVSA-N	684.591	4.935	50	1	KJGF	
C/C1=C\[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O	169306231	IOPJCAMLFOCAHK-MBXFOGISSA-N	675.763	4.508	50	1	KJGF	
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](Br)c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283374	RVYFYSBBNFALKR-IBMBNZDSSA-N	725.972	4.581	50	1	KJGF	
C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(CCCBr)c2ccc(Cl)cc21	1857604385	UJLLVCVBQJULNN-ZAMGYDSWSA-N	549.256	4.954	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc(ccn4)C4(CCCC4)[C@@H]4CC[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356296433	LYUPDMLLAGWRSY-RQYPNVDYSA-N	814.979	4.786	50	1	KJGF	
CCC[C@H](OC(C)=O)C1=C(Br)[C@@]2(OC1=O)[C@@H](Br)[C@@H](Br)[C@]21OC(=O)C([C@H](CCC)OC(C)=O)=C1Br	2356603549	KTVHZSRPYOOBAY-MVGIYZPQSA-N	736.042	4.880	50	1	KJGF	
COc1ccc(/C=N/NC(=O)c2ccccc2Nc2ccccc2C(=O)N/N=C/c2ccc(OC)c(OC)c2)cc1OC	73296763	RCCJZPDQMAUVGM-ZXHXELASSA-N	581.629	4.992	50	1	KJGF	
C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@@H]%11C[C@@H]%10O[C@@H]9C[C@@H](C)[C@@H]8O[C@@H]7C[C@@H]6O[C@]5(C)C[C@@H]5O[C@@H]5[C@@H]4O[C@@H]3C[C@H]2O1	261187560	XXPMBLWPRXRSBN-QBIZREOQSA-N	911.095	4.683	50	1	KJGF	
CC[C@@H]1C[C@H](NC[C@H](C)O)C[C@]12CC[C@H](Oc1cc3c(cc1O)[C@H](CCO)SSC[C@H](O)[C@H](Cc1cc(OC)c(O)c(OCO)c1)[C@@H](O)C[C@@H](OCO)CC3)C2	2356698921	UXPFELRKTGGOCZ-XEEWZORMSA-N	826.084	4.569	50	1	KJGF	
CCc1ccccc1C=CC[C@H](C)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@@]2(C=O)OCSSC[C@H]1c1cc[nH]c1	2356837024	LGBBIVRQFNNGQS-NMXDHWDTSA-N	916.040	4.790	50	1	KJGF	
COC(=O)c1ccccc1NC(=O)N[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C	195377254	ZGMMSIRMNVQKBV-YFUNBVQMSA-N	657.935	4.631	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CSSC)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2	299818444	DNVOYJNQXFVIDS-UGUVSJDOSA-N	770.367	4.526	50	1	KJGF	
CCOC(=O)CC(=O)CSc1nnc(COc2ccccc2C2=NO[C@H](c3ccc(Cl)cc3Cl)C2)n1NC(=O)CCl	653689014	JITDXVMJWIBEPV-QFIPXVFZSA-N	640.933	4.953	50	1	KJGF	
CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)[C@]1(CCl)c2ccccc2CCN1[C@H](C#N)c1ccccc1)C(C)C	963199779	DDAQHXRKLBPVON-GEBFWUNBSA-N	962.730	4.635	50	1	KJGF	
COC(=O)[C@]1(C)[C@@H](O)C[C@H](O)[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@H](CC=CC(C)(C)OO)C(=O)O)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356655830	MDZACYBINFCJBT-PBSFTFHZSA-N	548.717	4.826	50	1	KJGF	
C[C@H](CC(=O)N(C)[C@@H]1C[C@H](C(Cl)Cl)[C@@H]2[C@H](C)C[C@@H](c3nccs3)N2C1=O)C(Cl)Cl	2356793957	KUWJDEHSVNDTKO-FEPPMDFBSA-N	501.307	4.902	50	1	KJGF	
C[C@@H](CC=C1C=C[C@@H](C)c2ccccc21)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)O[C@H](C(N)=O)C(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@]2(C=O)OCSSC[C@@H]1C1=CCN=C1	2356816689	DDYYONQPZRTELK-QEQPUGQMSA-N	925.071	4.831	50	1	KJGF	
CCOC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccccc1F	1857635770	PPAYGWQWDNWZJW-UHFFFAOYSA-N	511.513	4.519	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@H]([C@@H]2Cc3c4cc(c(OCNC5CCCCC5)c3O[C@@H]2O)CC#Cc2c(ccc(O)c2OCO)CCC(=O)C[C@H](O)CC4)CNC(=N)N1	2356669611	HUCDOLTYBVLQHS-ALVDWBEDSA-N	811.080	4.792	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSSC[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@]23CC[C@@H]4C[C@@H]1[C@](O)([C@H](O)[C@@]4(CO)O2)[C@H]3O	2356811785	BGCTXHLFIZDEIV-BMKZYPQMSA-N	925.135	4.973	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNC1=CC2=C(CC[C@@H]4CCC[C@]24[C@@H]2CC[C@@]4(CO)O[C@@H](O3)[C@H](O)[C@@]2(O)[C@@H]4O)CN1	2356831150	JMOYEARWCBDQHX-KHTPKBHASA-N	901.113	4.519	50	1	KJGF	
CC(=CC=CC=C[C@@H]1C(C)=C[C@@H]2[C@H](CC[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2C(=O)OC(=O)C(C)=C3C[C@H](O)[C@H](C)C3=C21)C[C@H](C)C[C@@H](O)[C@H](C)C(=O)O	2356835556	KSWWJVWRJTVGFO-PFZHOCDDSA-N	782.968	4.708	50	1	KJGF	
CCc1ccccc1C=CC[C@H](C)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@]2(C=O)OCSSC[C@H]1C1=CCN=C1	2356862758	UNEDSHZZCUNIEF-CQMVILHRSA-N	874.023	4.815	50	1	KJGF	
O=C(N/N=C/c1ccc(OCC(=O)N2CCc3ccccc3C2)c2ccccc12)c1ccc(O)c(Cl)c1	13492712	PFRVMXCRMWGHMT-WCMJOSRZSA-N	513.981	4.926	50	1	KJGF	
CCN(CC)Cc1ccc2nc(NC(=O)N/N=C3\C(=O)Nc4ccc(OC(F)(F)F)cc43)sc2c1	299861574	LNKGWOODMCWAPB-UHFFFAOYSA-N	506.510	4.515	50	1	KJGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1C(Br)(Br)CBr	587538573	PNAZAOIPCGCLMK-IUODEOHRSA-N	506.972	4.603	50	1	KJGF	
CCOc1ccc(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)C(=O)[C@H](C)C[C@]3(C)O)O[C@@H](C)C[C@H]2N(C)C)n1-c1ccnc(CCl)n1	587940481	PCQQKPJKEHBGDO-BTCXFIRKSA-N	969.611	4.591	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1CC1CCCCC1	618017724	WQKVUZGNGGPNCJ-ICSRJNTNSA-N	598.684	4.965	50	1	KJGF	
CNCC[C@]12O[C@@H]1CCc1cc(N)nc(c1)-c1cc[nH]c(=N)c1CSSCC[C@]1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3C[C@@H]1OC2=O	2356307581	DNZBRFDQRJQSAD-WWLMDLKZSA-N	705.859	4.529	50	1	KJGF	
CCCNCCCc1ccccc1C=CC[C@H](C)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)O[C@H](C(N)=O)C(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@]2(C=O)OCSSC[C@@H]1C1=CCN=C1	2356853890	RKJVDDNIVTUVGE-GBTMPTCRSA-N	972.172	4.720	50	1	KJGF	
COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NNC(=O)C[C@H](NNC(=O)OC(C)(C)C)C(F)(F)F)cc1OC	150613384	HVLRLNCAXVGPEV-WNJJXGMVSA-N	715.726	4.651	50	1	KJGF	
Cc1ccnc([C@]2(CBr)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1	963070039	KRZKTYSQQYWWBS-CUVVAGTFSA-N	544.446	4.507	50	1	KJGF	
COc1cc(-c2cc3cc([C@@H]4C(C#N)=C(N)OC5=C4C(=O)CCC5)cc(C)c3oc2=O)cc(OC)c1OC	299823486	DSRRIIZRHNXSQA-XMMPIXPASA-N	514.534	4.609	50	1	KJGF	
NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(Cl)cc1SSc1cc(Cl)c(C(=O)NCc2ccccc2)cc1S(N)(=O)=O	34799852	OOFZWRMOKSACHV-UHFFFAOYSA-N	711.696	4.948	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O	170174740	UDGSGDOQYSIASD-NZOKUTJPSA-N	665.958	4.581	50	1	KJGF	
COc1cccc2cc([C@@]3(CBr)N[C@@H](C)Cc4ccc(F)c(Br)c43)c(=O)oc12	587674659	YQIWLDWQKKSJPZ-WIUDPPPLSA-N	511.185	4.876	50	1	KJGF	
C[C@@]12CCSS[C@]3(CCC[C@H](CO)C3)[C@]3(CCCC4=C5C[C@H]1C[C@H](CO)[C@@H](CCCO)[C@]52CC4=O)CCNC(=N)N3	2356355915	IVXWNSULFVTSSR-NBEWNNATSA-N	605.911	4.802	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@H]([C@]2(O)CCC[C@H]4CN(CCCOC)CC[C@H]42)O3)O1	2356369555	HDVYCGVHEUVVEY-NKIGPIIHSA-N	899.047	4.773	50	1	KJGF	
CCC[C@H](OC(C)=O)C1=C(Br)[C@]2(OC1=O)[C@H](Br)[C@H](Br)[C@]21OC(=O)C([C@H](CCC)OC(C)=O)=C1Br	2356603548	KTVHZSRPYOOBAY-DRUZQKGCSA-N	736.042	4.880	50	1	KJGF	
C[C@@H](OC(=O)Nc1ccccc1)C(=O)Nc1ccc2c(Cl)c(OCCBr)oc(=O)c2c1	27634477	VOIQWVHTMKOBBL-GFCCVEGCSA-N	509.740	4.796	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1([C@H](Cl)C(=O)c1ccccc1)C(F)(F)F	963155303	ZBJRUYKJYKYJGK-XBHMSOGKSA-N	504.914	4.637	50	1	KJGF	
O=C(NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](N2CCCCC2)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O)NC1CCCCC1	1857597273	GCDQQMKJBFAOFF-RNATXAOGSA-N	758.814	4.663	50	1	KJGF	
CC=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(=O)C(C)=CC)CC[C@@]2(O)CCl)C1=CC(=O)OC1	2356448860	RNFBKZKYPCIMDW-QINGQYLTSA-N	667.192	4.523	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@H]2[C@@H]3Cc4c5cc(c(c4O[C@@H]3O)OCNC3(CC#C[C@@H]2NC(=N)N1)CCCC3)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@H](O)CC5	2356755420	JANHFIBARDTCBU-KPGYFSOPSA-N	833.086	4.548	50	1	KJGF	
COc1cc2c3c(n(C)c(=O)c2cc1OC)-c1cc2c(cc1/C3=C\CCCI)OCO2	6041524	IOHJNQPDGUGBMV-AWNIVKPZSA-N	531.346	4.912	50	1	KJGF	
CCN(c1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1)S(C)(=O)=O	587369993	SKCAIBZEVSZGMF-NOZRDPDXSA-N	503.979	4.810	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC2=C3CSS[C@H]4C[C@@H](C#CC2)[C@H](NC)[C@@H]2CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]3[C@]13Cc1cc5ccc(=O)oc5cc1O3)[C@@H]42	2356816112	CXSLUXNLHYMCRZ-VUOXAMSFSA-N	752.959	4.747	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@H](O[C@@H]2CC=C(C)[C@@H]3C=C[C@H]4[C@H]([C@@H](C)C[C@@H](C)[C@H]4O[C@@H]4C[C@H](OC(C)=O)[C@H](O)[C@H](C)O4)[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@H]4C=C2C)OC3=O)C[C@]1(C)[N+](=O)[O-]	2356837484	IMBHSYKBJVSLCR-LJZWETNQSA-N	955.064	4.659	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCCO)c(=O)oc5cc1O2)[C@H]43	2356875673	ZSSCOYAGINOFDI-RHZSDYPTSA-N	833.086	4.667	50	1	KJGF	
CNCC[C@]12O[C@@H]1CCc1cc(N)nc(c1)-c1ccnc(N)c1CSSCC[C@]1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3C[C@H]1OC2=O	85593927	DNZBRFDQRJQSAD-UHWMDZPESA-N	705.859	4.699	50	1	KJGF	biogenic,in-vitro
COc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=NNC(=O)OC(C)(C)C)CC(C)C)oc12	299810692	WEEJSIOFAQYWFR-PMACEKPBSA-N	516.639	4.627	50	1	KJGF	
COc1cnc(Cl)cc1C(=O)NNC(=O)c1c(OC)cc(OC)c2c(-c3ccc(Br)cc3)c[nH]c12	653703222	UPUZXBAXEOBVDA-UHFFFAOYSA-N	559.804	4.746	50	1	KJGF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(CCCCCCl)c1ccc(F)c(F)c1	961956565	XWLXMQZHXZRTHB-OLWNVYNHSA-N	598.090	4.699	50	1	KJGF	
CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)[C@H](OC(=O)C[C@H](O)C1=C(C)C(=O)OC1=O)C(C)C	95613342	RFCWHQNNCOJYTR-MWQQWLKSSA-N	766.966	4.785	50	1	KJGF	
N#CC1=C(N)OC2=C(C(=O)CC(CCCBr)(CCCBr)C2)[C@]12C(=O)Nc1ccccc12	98082466	VUDAMNDHUVFYOI-HSZRJFAPSA-N	549.263	4.554	50	1	KJGF	
CCCC(=O)O[C@]1([C@]2(CCl)Oc3cc(O[C@@H]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@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C	587290616	WLDXIVKKAYCBHV-USYHBTCBSA-N	895.370	4.781	50	1	KJGF	
O=C(CBr)NC[C@@]1(c2ccccc2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963833880	YLVQOUBFFCYERB-MHZLTWQESA-N	504.428	4.647	50	1	KJGF	
CC=CCCCCC[C@H]1C=C2[C@@]3(CC(=O)O)CC4=C(C(=O)OC4=O)[C@H]4[C@H]1C[C@H](C(=O)CCC=CC)O[C@@]24OC3=O	2356700502	PZLSMKXFWOLXHD-MIXONESZSA-N	552.620	4.514	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4NC5=C6C7=C4CC=C7[C@@H]4CC[C@@H]7C[C@H]8C[C@@H]9C[C@@]%10(CO)O[C@@H](O3)[C@H](O)[C@@](O)([C@@H]%10O)[C@H]9[C@@]47C6=C8CN5)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356827726	IOUSQUWRVMMZSG-RDFHODSWSA-N	915.099	4.853	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@H](O[C@@H]2CC=C(C)[C@@H]3C=C[C@H]4[C@H]([C@@H](C)C[C@@H](C)[C@H]4O[C@@H]4C[C@H](OC(C)=O)[C@H](O)[C@H](C)O4)[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@H]4C=C2C)OC3=O)C[C@@]1(C)[N+](=O)[O-]	2356837482	IMBHSYKBJVSLCR-FFBSEAIRSA-N	955.064	4.659	50	1	KJGF	
COc1ccc([C@@H]2[C@H](Cl)C(=O)N2n2c(CSc3nnc(-c4ccncc4)o3)nc3ccc(Br)cc3c2=O)cc1	49850503	QSOPOCNBJRALCT-FCHUYYIVSA-N	625.892	4.732	50	1	KJGF	
C[C@]1(CS(=O)(=O)c2ccccc2)OO[C@H]2C[C@@H]1CC[C@]2(C)OC(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1	169328352	YILSWWSTQXMWPI-VHVNQXAZSA-N	577.699	4.880	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@@]13C4=CCNC5=C4C(=C[C@H]12)C[C@@H](N5)SSC[C@@]12C(=O)c4c(cccc4C(=O)[C@@H]1C=C(Cc1cccc(CO)c1)C=C2O)O[C@H]1O[C@@]2(CO)CC[C@@H]3[C@@](O)([C@@H]1O)[C@@H]2O	2356844448	NVDYLXWZZWWRGL-FXMLBQSXSA-N	935.130	4.892	50	1	KJGF	
COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NNC(=O)C[C@@H](NNC(=O)OC(C)(C)C)C(F)(F)F)cc1OC	150613388	HVLRLNCAXVGPEV-LITSAYRRSA-N	715.726	4.651	50	1	KJGF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)([C@@H]1[C@H]3C(=O)OC)[C@H](O[Si](C)(C)C)C[C@@H]2O[Si](C)(C)C	2356347328	GIRWPRDLMDKQLW-NMSSWPQGSA-N	506.788	4.914	50	1	KJGF	
Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O	170174737	UDGSGDOQYSIASD-JWKSYKGJSA-N	665.958	4.581	50	1	KJGF	
CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O[Si](C)(C)C)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	195322053	CBODMSZVZPBUCU-FFXIAMPHSA-N	565.787	4.655	50	1	KJGF	
C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C[C@@H]5O[C@@H]5[C@H]4O[C@H]3C[C@H]2O1	255282274	XXPMBLWPRXRSBN-IRJZHXJYSA-N	911.095	4.683	50	1	KJGF	
C=CCN1CCN(CCOC(=O)[C@@H]2CCC[C@H]2[C@@H]2CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O2)CC1	1857542107	NJPAFNPDCJYCRN-PFSSOWKASA-N	641.894	4.898	50	1	KJGF	
COC(=O)C(C)(C)[C@@]1([C@H](C)Br)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963830904	DPNFJBYABHHDDF-KPNPRUKOSA-N	512.441	4.809	50	1	KJGF	
O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(/C=N/NC(=O)c4cccs4)c3)cc1CC2	1911580976	WNIOTUHFBYIPNS-FDALDRLYSA-N	625.726	4.786	50	1	KJGF	
CC(C)(O)C=CC[C@](C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@H]([C@]3(C)CC[C@H]([C@](C)(O)CC=CC(C)(C)OO)O3)O2)O1	2356635024	QLFRXAKUUDRERJ-DGKBEUJXSA-N	540.738	4.843	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSSC[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@@]6(CO)CC[C@H]([C@@]41C2)[C@](O)([C@@H]6O)[C@H]5O)NC3	2356862983	VDDQLUQODQCBLD-AUYLFENZSA-N	925.135	4.973	50	1	KJGF	
Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]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)n1NC(=O)c1sc2ccccc2c1Cl	587320466	PIFRQUXAWGLGCT-XQPGHWCHSA-N	797.666	4.701	50	1	KJGF	
Cc1cc2c(cc1O)[C@]1(C[C@@H](C)CC3=C1[C@@H](c1ccc4ccccc4c1)C(C#N)=C(N)O3)N[C@H](C(=O)O)C2	963473204	SEOFWPSCQPBBGJ-HVAZUAKGSA-N	507.590	4.840	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@H]([C@](C)(O)C2CCN(CCCOC)CC2)O3)O1	2356819530	FCOICCFYNWZTPN-IPQRENSOSA-N	810.985	4.806	50	1	KJGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CBr)CCCN1C(=O)c2ccccc2C1=O	587537341	CWMSMORRSBRBDC-RLWLMLJZSA-N	522.351	4.564	50	1	KJGF	
C[C@H](Br)[C@]1(c2ccc(OCC(=O)O)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587671419	RTUYNDDLGJEWAQ-XAAFQQQXSA-N	501.190	4.613	50	1	KJGF	
CC(C)Cc1c2c(cc3c1O[C@H]1c4cc(OO[C@@H]5[C@@H](OCCN)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]5O)c(Cc5cc(O)cc(CC6CCCCC6)c5)cc4OC[C@H]31)OCO2	2356570560	NLVAEMICVMDKKU-OEMZNLBZSA-N	849.927	4.762	50	1	KJGF	
CC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C#N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n1	253632658	CWIYBDWSMFKVFG-IZZBFERCSA-N	522.795	4.651	50	1	KJGF	
COc1ccc(C(=NNC(=O)NNC(=O)NCCC[C@@H](C)Nc2cc(OC)cc3cccnc23)c2ccc(OC)cc2)cc1	299828281	UHBXFYHKZIWKRI-OAQYLSRUSA-N	599.692	4.807	50	1	KJGF	
C[C@H](Br)[C@]1(c2ccc(OCC(=O)O)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587672325	ZVNXWBYVUMUTCB-XAAFQQQXSA-N	501.190	4.613	50	1	KJGF	
O=C(N/N=C/c1ccc(F)cc1)c1cn(C2CC2)c2cc(N/N=C/c3ccc(F)cc3)c(F)cc2c1=O	1857541271	YFDDFMBQXLWDKB-GCFMLEDASA-N	503.484	4.964	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc(ccn4)C4(CCCC4)[C@@H]4CC[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356296431	LYUPDMLLAGWRSY-BSLGGDQGSA-N	814.979	4.786	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]23[C@H]4C(=C(C)C=O)[C@@H](C=C[C@]4(CCO)C=C[C@]12O)C[C@]3(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@](C)(CCOC)Cc2cccc(c2)C1	2356747396	PNHPQWGCQWDVKS-OWVRDQLCSA-N	871.169	4.978	50	1	KJGF	
CCN(CCCl)c1cc(CN(C)C)cc(NC(=O)c2ccc(C(=O)Nc3cccc(N(CCCl)NN)c3)cc2)c1	73369410	RCILWJWBPMZBKR-UHFFFAOYSA-N	586.568	4.741	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@H]([C@]2(O)CCC[C@@H]4CN(CCCOC)CC[C@@H]42)O3)O1	2356369553	HDVYCGVHEUVVEY-JUMQPIRGSA-N	899.047	4.773	50	1	KJGF	
CC=C(C=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]5[C@@H](C)C[C@@H]6O[C@@]5(O[C@H]6C(C)(C)OC(C)=O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C	2356452334	MPNANMSQFJADEE-QKZKXRRQSA-N	730.936	4.819	50	1	KJGF	
CC(=CC=CC=C[C@@H]1C(C)=C[C@@H]2[C@H](CC[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)C(=O)[C@@H]2O)[C@@H]2C(=O)OC(=O)C(C)=C3C[C@H](O)[C@H](C)C3=C21)C[C@H](C)C[C@H](O)[C@@H](C)C(=O)O	2356692177	MPPYMLNQFAPEHU-VANZEWNDSA-N	780.952	4.916	50	1	KJGF	
CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C(C)C	28562994	LRLNBFKJLRIHLQ-AGHHOFFYSA-N	576.612	4.581	50	1	KJGF	
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(COC(=O)CCCCl)nn1-c1ncccc1Cl	103204625	ZAQZJILXZKENMD-UHFFFAOYSA-N	538.819	4.557	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCc2ccccc2)c1=O	170071020	SELFORVPMFTKKG-VSLBMGRTSA-N	694.012	4.770	50	1	KJGF	
CC(=O)O[C@@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@](Cc3cc[nH]c(=N)c3)(CCNC(=N)NCSSCCCCCC[C@@H](O)C1)CC2=O	2356293449	HLHGISDNONUUSK-GKQJUULYSA-N	743.009	4.909	50	1	KJGF	
O=C(CBr)OC[C@@H]1O[C@@H](Br)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	28771245	AQVJPQFZBPWMPF-VEGUDHRVSA-N	676.310	4.721	50	1	KJGF	
CS(=O)(=O)c1cccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587361477	USXAXQXMOLTJAM-JTHBVZDNSA-N	505.361	4.584	50	1	KJGF	
CC(C)[C@H](C)C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(C)CC[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@@]34CC[C@@]21OO4	2356517813	VOCXDRSORWGXMU-UVFIMEAFSA-N	592.814	4.522	50	1	KJGF	
CO[C@@H]1[C@H]2C(=O)c3c(O)c(CC=C(C)C)c4c(c3O[C@@]23[C@H]2C[C@@]1(OC)C(=O)[C@@]3(CC=C(C)C=O)OC2(C)C)C(C)(C)[C@H](C)O4	2356582031	UMRUGVMKZFBRLT-AHQZKHPGSA-N	608.728	4.975	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OC)C[C@H](C(C)(C)O)O3)O1	2356774326	VNKCDIZGMDQHRG-CCLHPLFOSA-N	571.626	4.950	50	1	KJGF	
O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CBr)(c2cncnc2)N1C(=O)OCC1c2ccccc2-c2ccccc21	963230724	HRZPTLOTQWEGCP-NGQVCNFZSA-N	676.436	4.898	50	1	KJGF	
O=C(COc1ccc2ccc(=O)oc2c1)N/N=C1\C(=O)N(Cc2ccccc2Cl)c2ccc(Br)cc21	1857615976	STSXAQOGSQHOIE-JVCXMKTPSA-N	566.795	4.655	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCCO)c(=O)oc5cc1O2)[C@H]43	2356299432	CZPLUNNNYPVBJJ-RHZSDYPTSA-N	829.054	4.871	50	1	KJGF	
BrCCn1nnc2c(Br)c(Br)c(Br)c(Br)c21	42835623	FBSZSQAKDYRXMX-UHFFFAOYSA-N	541.661	4.876	50	1	KJGF	
N#CC1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=C(c2nc3ccccc3[nH]2)[C@@H]1c1ccc(Cl)cc1	50704615	SGSUYLGXULISEK-ZWULCIMOSA-N	542.451	4.569	50	1	KJGF	
CCOC(=O)CCCCCn1c(=O)c(C)cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O	170070995	MCYWHNGDOZVYDQ-BZLGXMHVSA-N	732.058	4.650	50	1	KJGF	
CCOc1ccc2c(=O)cc([C@@H](C)Br)oc2c1COC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C	102006394	GKXJWAIHYXCSCV-AMIRBURQSA-N	507.377	4.813	50	1	KJGF	
CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H]([C@](C)(O)C2CCN(CCCOC)CC2)O3)O1	150346087	LSLIQAAIBVNQQC-BGJVLLDXSA-N	809.977	4.968	50	1	KJGF	biogenic,in-vitro
CN(C)CCSSCCNC(=O)[C@@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@H]1c1ccccc1	618011792	JYKVBEBHNWLWKO-RBUKOAKNSA-N	542.554	4.614	50	1	KJGF	
CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)CBr	653723256	ILLSAHQCNSMMHE-RXHFISHZSA-N	699.591	4.804	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](C(=O)OC)([C@H](Br)C(=O)c2ccccc2)N1C(C)=O	963328209	DZLNLXCIXHYHJW-MNVLVHDOSA-N	838.686	4.505	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43	2356440036	KPRVVEOUCCNMJC-JKVWAOECSA-N	801.000	4.521	50	1	KJGF	
CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H]([C@@]2(O)CCC[C@H]4CN(CCCOC)CC[C@@H]42)O3)O1	150346033	QTVLNRRYPGTCCP-FSUBVMPWSA-N	866.041	4.576	50	1	KJGF	biogenic,in-vitro
O=CC1=COc2c(CCl)cc(Br)cc2[C@@]12N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962708627	ZYFLJFOIHICMJF-FXAWDEMLSA-N	534.687	4.664	50	1	KJGF	
Cc1cc2cc(NC(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)/C(C#N)=C(\O)OC(C)(C)C)ccc2o1	101060736	WCXNTFOPBAIMPN-DIUXOJGBSA-N	535.645	4.663	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1=O	196126809	CWBUROGNGKXBBO-XPCPKRTCSA-N	977.340	4.975	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@@]2(O)CCNC)CCC=C(C)CN[C@H](C)CCOC	2356457342	MWBNXKQAPINJTO-KTEKMNDRSA-N	654.933	4.576	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@]1(C=C[C@H](CCO)[C@@H]2C=C[C@@H]3CN(CCCOC)CC[C@@H]3[C@@]21O)C4	2356737439	RPGZAMRRPJQAFM-WSIPXQHFSA-N	949.107	4.645	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	2356778144	NLQJXHCOZNLZJD-JRHULHRVSA-N	573.815	4.576	50	1	KJGF	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N1CCN(C(=O)CCCC[C@H]3CCSS3)CC1)O2	27425758	ZFIKZJZTPRZXLN-FNZWTVRRSA-N	506.734	4.786	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@@H](Cl)[C@@H]1/C=C/c1ccccc1	98082181	CVEIOKXTVKKUGM-PJGVNESRSA-N	504.999	4.562	50	1	KJGF	
COc1cc(/C=N/NC(=O)C[C@H]2CSC(N3N=C(c4ccccc4)C[C@H]3c3c(F)cccc3F)=N2)ccc1O	98082882	LZYANADLCNZFJG-NLLZXTSKSA-N	549.603	4.842	50	1	KJGF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CCl	26750750	LAPLGKPGLDDQQZ-DWJNZRAMSA-N	596.976	4.573	50	1	KJGF	
CC(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@H](/C=N/NC(=O)c1ccccc1)CCc1ccccc1	45228756	ZACQFSKLKXKNLB-FBCDWNIESA-N	516.617	4.504	50	1	KJGF	
COc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=NN(C)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)oc12	299861155	KPNRIBVVIWPCOE-SFTDATJTSA-N	588.702	4.655	50	1	KJGF	
Cc1cc(C)c2c(NC(=O)CCl)c([C@@]3(C)N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)sc2n1	962982189	WLAGMNAVCYBVHE-XMHCIUCPSA-N	514.381	4.884	50	1	KJGF	
C/C(=C\[C@]1(c2ccccc2)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C)NNC(=O)CC#N	963928533	MVFUNLPXTSAZKD-REWYKRGBSA-N	557.058	4.511	50	1	KJGF	
COCCOc1ccc(NC(=O)N(O)[C@H]2N(c3ccc(OCCOC)cc3)C(=O)N(CC(=O)N/N=C/C=C/c3ccc(C)o3)C2(C)C)cc1	1772636358	DRYNEKJTCKZDRS-WMOPXCCWSA-N	678.743	4.724	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@@H]([C@@](C)(O)C1CCCC1)C3	2356494554	HOSFYZCHIRBQRB-GFQKLCQYSA-N	729.823	4.583	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC2=C3CSS[C@H]4C[C@@H](C#CC2)[C@H](NC)[C@@H]2CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]3[C@]13Cc1cc5ccc(=O)oc5cc1O3)[C@H]42	2356816113	CXSLUXNLHYMCRZ-XYBWYUDHSA-N	752.959	4.747	50	1	KJGF	
C=C1CC[C@H](Cl)C(C)(C)[C@@H]1C[C@]12OC(C)(C)[C@H](Cl)C[C@@]1(Cl)C(=O)C1=C(C2=O)C(=NN)C(=O)C(C)=C1O	2356822175	FSWWZLWOHOFBKI-OWXWKRSTSA-N	557.902	4.677	50	1	KJGF	
C[C@]1(CS(=O)(=O)c2ccccc2)OO[C@@H]2C[C@@H]1CC[C@@]2(C)OC(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1	100834048	YILSWWSTQXMWPI-GVSRTDPMSA-N	577.699	4.880	50	1	KJGF	
COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(/C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3/C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4/C=C/2C)C3=O)C[C@@]1(C)[N+](=O)[O-]	169373134	UOIOMGXOFWIIRU-RNYKOWNISA-N	824.921	4.778	50	1	KJGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1sc(=NS(=O)(=O)c3ccccc3)n(CCCCl)c1Cl)O2	587410322	QKMBIEMPHXLWHE-SFHVURJKSA-N	526.467	4.719	50	1	KJGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CBr)CCCN1C(=O)c2ccccc2C1=O	587537339	CWMSMORRSBRBDC-LVXARBLLSA-N	522.351	4.564	50	1	KJGF	
C/C(NNC(=O)Cc1ccccc1)=C1/C(=O)c2ccccc2[C@@]12NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12	962953079	HPMWUTDXNMDZBX-YOWYGEOISA-N	561.604	4.934	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]3(CBr)c3ccc(C#N)cc3)c(O)c2C(=O)O1	962968742	LYKRHQKQQJKKJU-HZZLBZMRSA-N	609.860	4.809	50	1	KJGF	
CCNC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C1CCCCC1	28529245	KMUVYCVNSVOBOB-LSQMVHIFSA-N	626.683	4.961	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1([C@H](Cl)C(=O)c1ccccc1)C(F)(F)F	963155300	ZBJRUYKJYKYJGK-AGKSTNPPSA-N	504.914	4.637	50	1	KJGF	
O=C(CCl)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(N5CCCCC5)c(Cl)c4)c3cc21	1772634283	IZTHTJXMNUPBNG-UHFFFAOYSA-N	516.385	4.707	50	1	KJGF	
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(=O)[C@@H](C)CC)CC[C@@]2(O)CCl)C1=CC(=O)OC1	2356346328	OJICUDLHEUVKBY-OFMKYQDGSA-N	671.224	4.683	50	1	KJGF	
COC[C@]1(O)CC[C@@H]2C1=C[C@]1(C[C@@H]3C(=O)C(C(C)C)=C4C[C@H](O)[C@H](C)[C@@H]5CC[C@](O)(COC)C5=C[C@@]43C)C(=O)OC(=O)C(C(C)C)=C1C[C@H](O)[C@@H]2C	2356834714	KEACQXUNLKSMBA-LHSBQLGXSA-N	724.932	4.786	50	1	KJGF	
CCCCN(C(=O)OCCN1CCN(C)CC1)c1nc(SCC)nc2c1cnn2C[C@H](Cl)c1ccccc1	96916877	PGQWCUSLVWPUCF-QHCPKHFHSA-N	560.168	4.909	50	1	KJGF	
CCOC(=O)C1(C(=O)OCC)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-]	150361995	PDAAULKUYIBHQE-HNNXBMFYSA-N	635.721	4.535	50	1	KJGF	
COc1ccc2cc(C(=O)N[C@H]3C[C@H](n4cc(C)c(O)nc4=O)O[C@@H]3CO[Si](C)(C)C(C)(C)C)ccc2c1	473134002	AOEBBGUSEZYJOU-RBZQAINGSA-N	539.705	4.527	50	1	KJGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(c1cc(Br)c(N)c(Br)c1)O2	587373588	MFQRCJIIIKGQSJ-QGZVFWFLSA-N	519.031	4.940	50	1	KJGF	
Cc1nn(CCCCl)c(C)c1[C@@H]1c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962932124	FCIKVSMLESNVKQ-FURSWLGUSA-N	586.472	4.830	50	1	KJGF	
COc1cc(N[C@H](C)CCCNC(=O)NNC(=O)Nc2cccc(Br)c2)c2ncccc2c1	1857775366	VNUUANIFCMMULW-OAHLLOKOSA-N	515.412	4.622	50	1	KJGF	
CC(=O)O[C@H]1C[C@@]2(O)C[C@]13[C@H](C[C@@H](OC(C)=O)[C@@]1(C)C4=CC[C@H](c5ccoc5)[C@]4(C)C[C@@H](OC(C)=O)[C@H]31)C(C)(C)OO2	2356387018	DQYDZOXSVLRFSU-QSCYBCSJSA-N	586.678	4.750	50	1	KJGF	
CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(N)ccc43)cc2c1	34608492	ZNYKOZRGVWSEGR-MRXNPFEDSA-N	507.978	4.735	50	1	KJGF	
COc1cc2c3c(c1)O[C@@H](c1sc(=NS(=O)(=O)c4ccccc4)n(CCCCl)c1Cl)[C@@H](C2)C3=O	587448337	IHPJTXWEKLOGHE-OXJNMPFZSA-N	539.462	4.619	50	1	KJGF	
Nc1c(Br)cc(C(=O)CBr)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587874545	AYQBUUPODNBPMI-UHFFFAOYSA-N	533.047	4.626	50	1	KJGF	
Nc1nc([C@@]2(CCl)c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)cs1	963577751	DHAQGACOBQXZQC-XMMPIXPASA-N	545.974	4.879	50	1	KJGF	
C[C@@H]1O[C@H](C=C=CBr)C[C@@H]2O[C@@]3(C[C@H]2Br)O[C@H](C[C@@H]3Br)[C@H]1Cl	146202262	HBWBZLIUYQATOL-HCTRIYBYSA-N	521.471	4.636	50	1	KJGF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CBr)c(N3C(=O)c4ccccc4C3=O)c2c1	587620343	YFOFGHQGMKLNRL-UHFFFAOYSA-N	585.392	4.581	50	1	KJGF	
Cc1cc2c(cc1O)[C@@](CCl)(c1cc(C)n(-c3cccc(Br)c3)c1C)N[C@H](C(=O)O)C2	963549053	IPZYZLXWARRDBJ-XUZZJYLKSA-N	503.824	4.952	50	1	KJGF	
CN1C(=O)[C@H]2C[C@@]3(Br)c4ccccc4N(OOSc4ccccc4)[C@H]3N2C(=O)[C@@H]1Cc1ccccc1	59938845	UVNWTNTUOQLBEF-UOOXCUFBSA-N	566.477	4.678	50	3	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]23[C@H](C(=C(C)C=O)CC[C@]2(C)O)[C@@H](CCO)CC[C@]13O)CCC=C(C)C	2356712536	FUMXMYVRKJLHII-VOLWVUATSA-N	586.810	4.738	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CCC[C@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(Br)cc1)C(C)(C)C	29134336	BUXZHPPMFKNUOP-RKVFUFCESA-N	709.682	4.582	50	1	KJGF	
COc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N\NC(=O)OC(C)(C)C)Cc3ccccc3)oc12	59686599	CIEHEVRMPLLORM-WJZWUJHMSA-N	550.656	4.824	50	1	KJGF	
COc1cc2cc(c1O)CN1C[C@](Cc3ccnc(N)c3)(CC/N=C(\N)NCSSCCCCC[C@@H]3CC[C@@](OC(C)=O)(CC2)C[C@H]3O)CC1=O	150348742	ANZWICDCDRQQQG-SAVODECVSA-N	743.009	4.942	50	1	KJGF	biogenic,in-vitro
COc1cc(N[C@H](C)CCCNC(=O)NNC(=O)Nc2ccc(C(F)(F)F)cc2)c2ncccc2c1	1772621554	XHZCVKPAXZSLCN-OAHLLOKOSA-N	504.513	4.879	50	1	KJGF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3OC(=O)CCCC[C@H]1CCSS1	1857565221	DCSZHNSMROESFX-GNWXQHRQSA-N	592.776	4.874	50	1	KJGF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)([C@@H]1[C@@H]3C(=O)OC)[C@H](O[Si](C)(C)C)C[C@@H]2O[Si](C)(C)C	2356347333	GIRWPRDLMDKQLW-RPOFNPMXSA-N	506.788	4.914	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@@]2(O)CCNC)CCC=C(C)C	2356358603	SIXWZWKCKRDBBQ-GAKOBGPQSA-N	597.837	4.598	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@@]2(O)CCNC)C[C@@H]1C=C(CNCC)CCC1	2356463582	FHLBXWWQCSUHQN-DJJLTEOPSA-N	622.891	4.561	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@]12Cc1cc3cc(C[C@@H](CO)CCCO)c(=O)oc3cc1O2	2356487785	LYYDTCRTTWIFJK-NXIAVPFMSA-N	805.032	4.564	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C3C#CCC4CCC5(CC4)C(=O)NC[C@H]5[C@H]3C1)O2	2356853445	RGMCLTIRWRVZPF-ORNPSHCTSA-N	970.085	4.822	50	1	KJGF	
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc([C@]3(CCl)CC(=O)c4cc(C)cc(N)c4O3)c2C)c1	587374306	VUYAINUDHWUVIS-HHHXNRCGSA-N	510.974	4.657	50	1	KJGF	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(Cl)cc2)CC1	618008469	HBIFCKWNILRGTF-DHIUTWEWSA-N	540.195	4.627	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]12c1ccccc1C[C@H]2Br	963077495	QOHYTXMZIJIRLQ-HCUOBIAZSA-N	541.442	4.729	50	1	KJGF	
C=CCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C	98208843	SCBLWEFHRVDOAJ-DFNFTQNPSA-N	730.745	4.640	50	1	KJGF	in-vitro
Cc1ccc(S(=O)(=O)C[C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587360690	PAKAINOEMJDUGC-UPVQGACJSA-N	519.388	4.806	50	1	KJGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c1C)CC2=O	587489874	FAPOAOSVFMPMRH-GDLZYMKVSA-N	573.111	4.873	50	1	KJGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCl)c1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2	587547391	LHACBSFGTJBOMS-SQJMNOBHSA-N	517.887	4.935	50	1	KJGF	
O=C(O)[C@H]1Cc2cnccc2[C@H](c2cccc(B(O)O)c2OCc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21	962568197	DODYCRZKIHELMA-KKLWWLSJSA-N	626.474	4.690	50	1	KJGF	
COc1ccc2c(c1OC)[C@@]1(c3ccccc3OC[C@H]1Br)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963732434	SXPWNBKIUMSAMS-GIGWZHCTSA-N	561.432	4.852	50	1	KJGF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@H]5CC6(CCCC6)C[C@@H]6COC[C@](CCO)(CSSCO4)[C@@H]65)[C@H](O)[C@@H]3O)c2c1O	2356358457	ZSYHPIYQUVSSNG-MLZJNOBUSA-N	792.966	4.768	50	1	KJGF	
C[C@H]1C[C@@H](c2nccs2)N2C(=O)[C@H](N(C)C(=O)C[C@@H](C)C(Cl)Cl)C[C@H](C(Cl)Cl)[C@H]12	2356793958	KUWJDEHSVNDTKO-WCSPYGGUSA-N	501.307	4.902	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@@]13C4=CCNC5=C4C(=C[C@H]12)C[C@@H](N5)SSC[C@@]12C(=O)c4c(cccc4C(=O)[C@@H]1C=C(Cc1cccc(CO)c1)C=C2O)O[C@H]1O[C@@]2(CO)CC[C@@H]3[C@@](O)([C@H]1O)[C@H]2O	2356844447	NVDYLXWZZWWRGL-AYOZCGQBSA-N	935.130	4.892	50	1	KJGF	
COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](CCSC)C(=O)NNC(=O)Sc2nc3ccccc3s2)cc1	49803620	YUJUXFMWPWMYTB-JOCHJYFZSA-N	609.755	4.942	50	1	KJGF	
CC(=O)Nc1ccc2cc3ccc(NC(=O)Cn4cc(CNC(=O)CCCC[C@@H]5CCSS5)nn4)cc3nc2c1	71316318	VOEYJNAQVUUCQZ-XMMPIXPASA-N	577.736	4.907	50	1	KJGF	
O=C(CSc1nnc(Cc2c(NC(=O)CCl)sc3c2CCCC3)n1NC(=O)c1ccccc1)N/N=C/c1ccccc1	72173509	VGGPBVXGHSIMPS-KBVAKVRCSA-N	622.176	4.613	50	1	KJGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O	253633099	DQAYLDZTKBLPGF-YKXUKSTASA-N	875.895	4.865	50	1	KJGF	
[C-]#[N+]/C(=C\C(C)(C)N1CCNCC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1	261164785	RRCVSSIGANMTKE-HOSHDJOUSA-N	609.710	4.657	50	1	KJGF	
COC(=O)c1c(CBr)nc(C)c2c1C(=O)C(Br)=C(Nc1ccc(Cl)cc1)C2=O	1857654316	YMKCOSCDVNMRST-UHFFFAOYSA-N	528.584	4.823	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@H]6CC[C@@H](C[C@H]61)[C@@H](CCCO)[C@]52CC4=O)CCNC(=N)N3	2356358948	AIWCHFLKKZMMOD-BXFYDLBISA-N	503.778	4.909	50	1	KJGF	
CNCc1ccc(CO)c(C[C@@H]2CNC(=N)N[C@]23CCCC2=C4C[C@H]5C[C@@H](CO)[C@@H](CCCO)[C@@]4(CC2=O)[C@@]5(C)CCSSC3)c1	2356651545	RJHAAFQEDIIWOP-PYYXBRQFSA-N	670.986	4.562	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]24C(=O)O[C@H]1[C@@H]3[C@H]1C=C[C@H]4[C@@H](O)C1	2356868313	XAGFYCSFIYMCJG-MLLSDXAFSA-N	865.047	4.973	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(O)c(CNC(=O)CCl)c2)N1	587682884	DZGNZBYEPILKFT-MQNRADLISA-N	517.826	4.975	50	1	KJGF	
COc1ccc(F)cc1[C@@]1(CCl)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962970318	OHCQDFGYUPPAFD-ZDENOKMSSA-N	588.415	4.929	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(C)O)CCC=C(C)C	2356457748	BBRSMPWBTYRUPL-MYNFOJKSSA-N	510.715	4.992	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=C(C=C(N)NC3)[C@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356828900	IMEMKLJYZLGNNM-CFZIWDDESA-N	647.819	4.767	50	1	KJGF	
C[C@H](NC(=O)OCc1ccccc1)[P@](=O)(O)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C	195185646	UGAPKMWQSPMUTF-GFOJFJKKSA-N	606.693	4.561	50	1	KJGF	
CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(C=O)C[C@@]3(O)[C@H]2C=C(C)[C@@]32N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)[C@@H]2C(C)(C)[C@]12OC(=O)CCC	962711702	MSGVWBWTQFVLKC-ANDOJZPBSA-N	701.779	4.811	50	1	KJGF	
COc1cc2cc(c1O)CN1C[C@@](Cc3cc[nH]c(=N)c3)(CCNC(=N)NCSSCCCCCC[C@H](O)C[C@H](OC(C)=O)CC2)CC1=O	2356380308	ACJIEBQRQIHNDZ-JVLQLMMJSA-N	716.971	4.592	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc(c3c4c1OCNCCC#C[C@@H]1NC(=N)N[C@H](C(C)C)CSSC[C@H]1[C@@H](CO4)C3)CC[C@@H](O)CC(=O)CC2	2356707181	JGQJMOTYCGRTAM-QXQGBNEOSA-N	746.996	4.596	50	1	KJGF	
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)[C@]2(C1)[C@@H](Cl)C(=O)N2c1nc2ccccc2s1	6009770	RCKFWDXMSHBSSH-QFBILLFUSA-N	531.830	4.786	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(C)(C)C	49709172	OQGKNQJQHWPCKR-WOXAJLDKSA-N	736.866	4.825	50	1	KJGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(c1cc(Br)c(N)c(Br)c1)O2	587373585	MFQRCJIIIKGQSJ-KRWDZBQOSA-N	519.031	4.940	50	1	KJGF	
C[C@@H](Br)[C@@]1(c2ccc3c(c2)OCO3)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C	963082190	WZFGMEUUNKBPAS-JOOROXGSSA-N	587.467	4.921	50	1	KJGF	
Cc1[nH]nc2c1[C@@](c1cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2	1772640715	UWTRFJZKBCFVRC-HSZRJFAPSA-N	551.616	4.744	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@H]([C@@](C)(O)C2CCN(CCCOC)CC2)O3)O1	2356819532	FCOICCFYNWZTPN-WLEFKRRDSA-N	810.985	4.806	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNC1=CC2=C(CC[C@@H]4CCC[C@]24[C@@H]2CC[C@@]4(CO)O[C@@H](O3)[C@@H](O)[C@@]2(O)[C@@H]4O)CN1	2356831152	JMOYEARWCBDQHX-OWGKBLAPSA-N	901.113	4.519	50	1	KJGF	
Cc1nonc1[C@]1(CCl)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	963195070	YONTWXWPMAKWSD-CUNXSJBXSA-N	519.941	4.714	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)[C@@H]3CCc4c(nnn4CCc4c[nH]c5ccccc45)C3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1772637269	KFPSNANXHBCWFT-CORCYELESA-N	576.694	4.858	50	1	KJGF	
COc1ccc(-c2nc(S(=O)(=O)C(F)(F)[C@H](F)Br)[nH]c2-c2ccc(OC)cc2)cc1	40506418	LCSNZUKPQIYTPO-KRWDZBQOSA-N	505.312	4.818	50	1	KJGF	
CNCc1ccc(CO)c([C@H]2CC[C@@H]3CCC4=C5C[C@H]6C[C@H](CO)[C@@H](CCCO)[C@]5(CC4=O)[C@@]6(C)CCSSC[C@]34N=C(N)NC[C@H]24)c1	85549204	IQUISJOVUYASBA-LZPKVWRCSA-N	697.024	4.913	50	1	KJGF	biogenic,in-vitro
C#Cc1cccc(Nc2ncnc3ccc(OCCCO[P@](N)(=O)N(CCCl)CCCl)cc23)c1	1772630530	BYYWPKXODYXSLS-UMSFTDKQSA-N	522.373	4.987	50	1	KJGF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@]56C[C@@]7(C[C@@H]8COC[C@](CCCO)(CSSCO4)[C@@H]85)CC4(CCCC4)C[C@@H]7NN6)[C@@H](O)[C@H]3O)c2c1O	2356688884	PQHNDBMBVNDSHO-RTTAYDSRSA-N	889.099	4.537	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(\C)C2	169361332	ZLUUPZXOPGORNG-UAYTTZFUSA-N	784.394	4.916	50	1	KJGF	
CCc1cccc2c([C@]3([C@@H](Cl)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[nH]c12	587286025	KWWYSWKNPIVPNB-DXFRYPRISA-N	714.167	4.815	50	1	KJGF	
CCc1cccc2c([C@]3([C@H](Cl)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[nH]c12	587286038	KWWYSWKNPIVPNB-UKTRQOFHSA-N	714.167	4.815	50	1	KJGF	
O=C(CCl)NCc1cc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O	587545281	QMFSHGZRMCWNEP-GGXMVOPNSA-N	515.949	4.858	50	1	KJGF	
CC(C)(O)[C@@H]1Cc2c(c3c4oc5c(c(=O)c4c2OC2CCCC2)[C@H](c2ccc(NO)cc2)CC[C@@]5(O)C[C@](CO)(NC(=N)N)CSSC3)O1	2356292656	ITQOQHROPONAAU-LNBFACRUSA-N	712.891	4.602	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3c[nH]c(=N)cc3[C@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356293874	LOVLGSSBPWPWCI-CCQDDTLYSA-N	688.872	4.640	50	1	KJGF	
Cc1onc(-c2ccccc2)c1[C@]1(CBr)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962650175	YKKXAYROCVYTHI-FTJBHMTQSA-N	506.400	4.935	50	1	KJGF	
O=C(N/N=C/c1ccc(F)cc1Cl)N1CCc2ncnc(Nc3cccc(Br)c3)c2C1	1857643337	ZKTBVCBTPKBWDX-YPXUMCKCSA-N	503.763	4.877	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@@H]([C@](O)(CCCCO)C1CCNCC1)C3	2356355635	VAHLACNANKJNLG-HYWHREFCSA-N	728.839	4.565	50	1	KJGF	
CO[C@H]1O[C@]2(C)CC[C@H]3CCC[C@@H](CCOS(=O)(=O)c4cccc5c(N(C)C)cccc45)[C@@]13OO2	100833875	ZSIKXGJHUUFQGA-NFBIRIEVSA-N	505.633	4.617	50	1	KJGF	
C=C([C@H](C[C@H]1OC(C)(C)OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H](Cl)[C@@](C)(O)[C@@H](OC(C)=O)[C@H]1OC(=O)/C(C)=C\C	238747019	JIHYOJNHWUMSKV-GSEKSKAGSA-N	585.134	4.929	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1	587840708	MPRQQOVZXVWIMN-QRQCRPRQSA-N	560.327	4.936	50	1	KJGF	
CO[C@H]1C[C@@H](C)Cc2c(O)c(cc3c2OOC(C)(C)OC3)NC(=O)C(C)=CC=C[C@@H](OC)[C@@H](OC(=N)O)C(C)=C[C@H](C)[C@H]1O	2356570341	DWDQGFVTMMHDIO-TVPADASQSA-N	618.724	4.843	50	1	KJGF	
COC(=O)C1=C[C@@]23C=C[C@H]4CC[C@@H]2CC=C[C@@H]([C@@H]1CC(=O)O)[C@@H]3O[C@@]12O[C@@]3(CO4)[C@@]4(C=C[C@@]5(O)[C@@]1(O)CCC1=c6cc([C@H](C)C7CCCCC7)[nH]c6=C(C[C@H](CO)CSSC4)O[C@]153)C[C@H]2O	2356739612	NVUJDTBZYJDIBO-FCSMNZRBSA-N	946.194	4.679	50	1	KJGF	
CCCCn1nc(C(C)(C)C)s/c1=N\C(=O)c1cc(C(F)(F)F)ccc1NNC(=O)c1cccnc1	113478279	CJTXTSJVIZMWLJ-IADYIPOJSA-N	520.581	4.954	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(/C)C2	169361328	DNVOYJNQXFVIDS-FYSGJMNWSA-N	770.367	4.526	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	195163326	ZLUUPZXOPGORNG-JMWASEGYSA-N	784.394	4.916	50	1	KJGF	
COc1ccc([C@@H]2C=C(c3ccc(C)cc3)N(c3ccc(OC)cc3[N+](=O)[O-])[C@@H]3C(=O)OC(=O)[C@H]32)c(OC)c1	299814710	SSRFGHWUEIOHSK-PUUVEUEGSA-N	530.533	4.642	50	1	KJGF	
COc1cc(OC)c2c(-c3ccc(Br)cc3)c[nH]c2c1C(=O)NNC(=O)c1cccs1	653697807	JFISSHJIKKKECN-UHFFFAOYSA-N	500.374	4.751	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSS[C@H](CCO)c3cc(O)c(O[C@@H]4CCC[C@H](CCCO)C4)cc3CC[C@@H](OCO)C[C@H]2O)cc(OC)c1O	2356741025	DFIXHCGHNYARBO-VRHPWPQISA-N	726.951	4.882	50	1	KJGF	
COC(=O)N1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1	207754871	IQFLKPQSHYTFGH-UKPAFZAXSA-N	667.746	4.783	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	211038725	JVLRCXYMHHEMSN-UMSHPIDHSA-N	523.572	4.858	50	1	KJGF	
CC(C)(/C=C(/C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCC(O)CC1	224329340	BAEZECRSOHKZLK-MUGAAPJKSA-N	624.721	4.856	50	1	KJGF	
COc1ccc2c(c1OC)[C@]1(C(C(=O)O)=NN(c3cccc(Cl)c3)C(=O)[C@H]1I)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963809525	XEKACMBGQNEWHI-NEEKEDPPSA-N	726.911	4.592	50	1	KJGF	
N#CC1=C(NCCC(=O)NCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O	1857555017	KGPAYUWULZYDPQ-MUUNZHRXSA-N	777.657	4.794	50	1	KJGF	
C=CC[C@H]1/C=C(\C)CCOC(=O)OC(=O)CCCCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O	34799819	VQXGXTUALPRKQA-CPNATHEISA-N	724.804	4.714	50	1	KJGF	
O=C(CBr)OC[C@@H]1O[C@H](Br)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	28771248	AQVJPQFZBPWMPF-CPKDMNTASA-N	676.310	4.721	50	1	KJGF	
CC1=CS/C(=C(\C#N)C(=O)N2NC(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)N1c1ccccc1	49793485	IPVILIKDHNRYRU-NOHHSDTKSA-N	530.609	4.760	50	1	KJGF	
COc1cc2c(cc1OC)[C@@](C(C)=O)([C@@H](C)Br)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2	962684031	YOPNZSXKIDEVMI-DMZKTXOQSA-N	514.338	4.989	50	1	KJGF	
CNC[C@H](CCO)[C@]12O[C@@H]1CCc1cc(N)nc(c1)-c1cc(CN3C=C4N=CC=C4C3)[nH]c(=N)c1CSSCC[C@@]1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3C[C@H]1OC2=O	2356872062	YOJGKNMCYAVOEE-WOLCSZHMSA-N	868.051	4.805	50	1	KJGF	
CC(=O)OCCSSCCOP(=O)(OCCSSCCOC(C)=O)Oc1ccc(O)c(C=O)c1	43524251	NUFCTNHLXAVXGC-UHFFFAOYSA-N	574.657	4.614	50	1	KJGF	
Cc1cccc([C@H]2C[C@@H](C(=O)NCCSSCCN(C)C)CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C2)c1	618017290	MMVCDGNKFJDYEK-VQTJNVASSA-N	606.663	4.861	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]43	2356825126	KQRQLEHRTOOCFM-CEEXTCFRSA-N	773.998	4.830	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC(=CCN4)[C@]4(CCC5(CCCC5)C4)C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356875855	ZGHAFVXOKCMLCC-DEOBVBIDSA-N	845.049	4.768	50	1	KJGF	
COc1ccc(OC)c(/C=N/NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@H]4O)c1	53146566	QSCXZTHDMVQBEV-FPQGBSPUSA-N	570.771	4.532	50	1	KJGF	
CCN1CCN(Cc2cc(N[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@]3(C)Br)[C@]64OO5)ccc2O)CC1	103292655	VQNRKEDSFASNPQ-SHGBQGQMSA-N	580.564	4.667	50	1	KJGF	
CCCCCC[C@@H]1Cc2cc(O)c3c(C)c2[C@H](O1)[C@H]1[C@@H](O)/C=C(/CO)[C@H]2CC(C)(C)[C@]2(O)CC[C@]1(C)OOC3=O	142786660	FESKCHKMYDJROC-VIEOXVQGSA-N	558.712	4.981	50	1	KJGF	
CC(=O)O[C@H]1CC[C@@]2(CI)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)c4nc5nc(O)nc(O)c5cc4C[C@@H]32)C1	587369605	LTGKJDMSSSRHKD-NGZVEGEPSA-N	575.447	4.759	50	1	KJGF	
COC(=O)[C@]12CCCC(C)(C)[C@@H]1[C@@H](Br)C(=O)c1cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c12	1857576230	LBQYRAPMKLCDSR-PZGSVQSZSA-N	523.420	4.858	50	1	KJGF	
C[C@@]12CCSS[C@]3(CCC[C@H](CO)C3)[C@]3(CCCC4=C5C[C@H]1C[C@@H](CO)[C@@H](CCCO)[C@]52CC4=O)CCNC(=N)N3	2356355918	IVXWNSULFVTSSR-SIVHTMHRSA-N	605.911	4.802	50	1	KJGF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(C)CC[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@@]34CC[C@@]21OO4	2356517811	VOCXDRSORWGXMU-HWJHRQHFSA-N	592.814	4.522	50	1	KJGF	
C/C(=C/[C@@]1(c2ccccc2)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C)NNC(=O)CC#N	963928532	MVFUNLPXTSAZKD-ALQJIBLISA-N	557.058	4.511	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	85544578	WXNMFMQSQBFMRM-BLTWPCBLSA-N	529.762	4.560	50	1	KJGF	biogenic,in-vitro
CO[C@H]1O[C@@]2(C)CC[C@H]3CCC[C@@H](CCOS(=O)(=O)c4cccc5c(N(C)C)cccc45)[C@]13OO2	101273962	ZSIKXGJHUUFQGA-YPPSFJALSA-N	505.633	4.617	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(/C(C#N)=C(/c2ccc(F)cc2)N2CCOCC2)N1	587731663	HYZNGBRILLUIKH-AUKLCZPDSA-N	522.821	4.963	50	1	KJGF	
CC=C(C=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@@]35CC[C@]3(C)[C@@H]6[C@@H](C)C[C@@H]7O[C@@]6(O[C@@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](O)[C@@H]1O	2356434042	BWRWOLPTABXRGU-MBXLIFNSSA-N	730.936	4.819	50	1	KJGF	
CC=C(C)C(=O)O[C@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)C3=CC(=O)OC3)[C@@H]12	2356448858	RNFBKZKYPCIMDW-CFEKJYJYSA-N	667.192	4.523	50	1	KJGF	
CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2c(O)ccc3ccccc23)c2ccc(C)cc2)cc1	28529416	FDSZMQJDKINTMD-MWAVMZGNSA-N	531.634	4.988	50	1	KJGF	
O=C(NNC1=C[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc21)c1ccccc1	962949962	DOYURIYNXGTYAQ-NDEPHWFRSA-N	505.540	4.890	50	1	KJGF	
CNC(=S)NNC(=O)Cn1c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)nc2ccccc21	1857607000	RTZFFRZIWRSSNX-UHFFFAOYSA-N	551.672	4.986	50	1	KJGF	
CNCC[C@@]12O[C@@H]1CCc1cc(N)nc(c1)-c1ccnc(N)c1CSSCC[C@]1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3C[C@H]1OC2=O	85593925	DNZBRFDQRJQSAD-KNVFFGKRSA-N	705.859	4.699	50	1	KJGF	biogenic,in-vitro
CC(=O)O[C@@H](C(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)[C@@H](NC(=O)c1ccccc1)c1ccccc1	96914882	AYDJPUKCCJONBH-CQXOXZBNSA-N	593.673	4.841	50	1	KJGF	
Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)c(=O)n(CC(=O)OCc2ccccc2)c1=O	170171196	DSMZZXLAGCGJQG-OEOXHNTJSA-N	634.919	4.732	50	1	KJGF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H](Cc5c[nH]c6ccccc56)NC(=O)CCl)[nH]c4c3)cc2)CC1	587009799	UAZQOTHZTXATON-PMERELPUSA-N	598.151	4.725	50	1	KJGF	
COc1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OC)c1OC	587538636	QLTSRWIPZMMUBB-YADARESESA-N	501.329	4.670	50	1	KJGF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c(NC(=O)CBr)c2c1	587618329	NSRDHLDOAXKOFB-UHFFFAOYSA-N	539.408	4.516	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(O)c(CNC(=O)CCl)c2)N1	587685506	QYFHKRJGNREBST-ODCWNRFASA-N	517.826	4.975	50	1	KJGF	
O=CC1=COc2c(CCl)cc(Br)cc2[C@@]12N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12	962708643	ZYFLJFOIHICMJF-YLJYHZDGSA-N	534.687	4.664	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(CBr)c3ccsc3)c(O)c2C(=O)O1	962939476	ZDJSXIDUQVTYIJ-LYVVHSICSA-N	590.879	4.999	50	1	KJGF	
CS(=O)(=O)N1CCCc2cc([C@@]3(CCl)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc21	587369489	JIXSQZWBQIRZGT-AZGAKELHSA-N	515.990	4.737	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@H]1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C	84668484	UUCOHTKAVQHJKS-XBQZPALJSA-N	719.883	4.833	50	1	KJGF	
COC(=O)[P@@](=O)(OC)OCCCn1c(=O)c(C)cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O	170056856	DLNDONLSMKZXLS-DHYQIYQOSA-N	783.983	4.540	50	1	KJGF	
C/C=C(/C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@@]1(O)CCl	238732865	LVKYZGSDOJEYHI-YCGJBHIHSA-N	549.016	4.829	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(c1cccc(C#N)c1)C(Br)Br	963131671	ARDDHEXSFXWHCK-JLTOFOAXSA-N	557.264	4.621	50	1	KJGF	
Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(CBr)c1cccc(S(C)(=O)=O)c1	963917482	WMKWARXXGBZVPL-KBMIEXCESA-N	552.487	4.674	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@@H]6CC[C@@](CO)(C[C@H]61)[C@H]1CC=C[C@H](C4=O)[C@@]512)CCNC(=N)N3	2356356236	YSPQXDVBQZJHFY-LBMOLGFBSA-N	513.773	4.685	50	1	KJGF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@]56C[C@@]7(C[C@@H]8COC[C@](CCCO)(CSSCO4)[C@@H]85)CC4(CCCC4)C[C@@H]7NN6)[C@H](O)[C@H]3O)c2c1O	2356688883	PQHNDBMBVNDSHO-QSGZDMEZSA-N	889.099	4.537	50	1	KJGF	
COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(=O)OCCl)c(C)c4c(c3[C@@H](COC1=O)N1[C@@H]2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@@H]1C#N)N2C)OCO4	2356747203	XNKBGTRNSVZEGA-VXOKIVMUSA-N	821.305	4.773	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@@H](Cl)[C@H]1c1ccc(Cl)cc1	98083593	RFHULRZFGAJOMG-FCHUYYIVSA-N	513.406	4.874	50	1	KJGF	
O=C(CCl)NCc1cc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O	587545282	QMFSHGZRMCWNEP-LITSAYRRSA-N	515.949	4.858	50	1	KJGF	
COc1cc2c(cc1OC)[C@](CCl)(C(C#N)=C1N(C)c3ccccc3N1C)N(C(=O)c1ccccc1N)CC2	963156129	OGQODCKWWVEQIP-SSEXGKCCSA-N	544.055	4.740	50	1	KJGF	
Cc1ccc(CN2C=C(C(=O)NN)[C@@]3(c4ccc(F)cc42)c2[nH]c4ccccc4c2C[C@@H](C(=O)O)N3C(=O)c2ccccc2)cc1	963441349	CRRICUQJDLTVFW-NWWLCHBLSA-N	615.665	4.905	50	1	KJGF	
COc1cc2cc(c1O)CN1C[C@@](Cc3cc[nH]c(=N)c3)(CCNC(=N)NCSSCCCCC[C@H]3CC[C@@](OC(C)=O)(CC2)C[C@@H]3O)CC1=O	2356299362	ANZWICDCDRQQQG-WTRXFXSOSA-N	743.009	4.982	50	1	KJGF	
O=C1C=C(SSC2=CC(=O)C(Br)=C[C@@]23C=CNc2c(O)c4c5c(c23)=NCCC=5C=N4)[C@]2(C=CNc3c(O)c4c5c(c32)=NCCC=5C=N4)C=C1Br	2356851231	QFIQHHCXUZIGRL-ZPGRZCPFSA-N	826.552	4.804	50	1	KJGF	
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N+]3([O-])CCCC[C@@H]3CCl)ccc(NCC[N+]3([O-])CCCC[C@@H]3CCl)c21	44145940	GXYOPEPYCSBIOP-WCGYVKKDSA-N	621.562	4.909	50	1	KJGF	
C=C(c1ccc(OC(C)(C)COC(=O)CCC(=O)O)cc1)[C@H]1COC2(OO1)C1CC3CC(C1)CC2C3	72315511	LKAAAECAYCDCQW-XKFUHUMYSA-N	500.588	4.765	50	1	KJGF	investigational
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356294699	VVAMVNUMPOLWEV-GVTLIKTCSA-N	675.829	4.557	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OCCCO)[C@@H]2C=CC[C@](C)(O)[C@@H]2O3)O1	2356358506	QFGRSIHIRNYBQU-SOCXQSJTSA-N	669.727	4.676	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@H](C[C@]3(C)C(=O)O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]3[C@@]46OO5)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	103104298	MCOCJMVXOKYYFA-PEFNZMDYSA-N	562.656	4.544	50	1	KJGF	
CC(=O)OC[C@H]1O[C@@H](Sc2ccc(NC(=O)[C@H]3O[C@@H](n4ccc(O)nc4=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C)cn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1857629122	VTZBDSZIZOLJFW-ODQOQVFTSA-N	925.172	4.836	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1C[C@H]3C[C@@H]4C[C@@]5(CO)O[C@H]6Oc7cccc8c7C(=O)[C@@]7(C(O)=CC(Cc9cccc(CO)c9)=C[C@@H]7C8=O)[C@H](CCCO)SSCNC7=CC(=C3CN7)[C@@]1(C2)[C@H]4[C@@](O)([C@@H]6O)[C@H]5O	2356866080	WDYIWFUELGFXRH-PGNXMJRNSA-N	995.226	4.970	50	1	KJGF	
N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCCCCCCCCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1	44018343	UGUHVTNMIWKDQM-RNIAWFEPSA-N	606.676	4.568	50	1	KJGF	
CCCCC(=O)NC1(CC(=O)NNc2ccccc2)CCN(C(=O)/C=C/C(=C/c2ccc3c(c2)OCO3)CC)CC1	653803613	HGSGESRQOIRTGR-CRRPFLCLSA-N	560.695	4.966	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)N(CCOCCOC(=O)NCCCCNC(=O)OCCOCCN3C(=O)[C@H](C)[C@@H]4CC[C@@H](C)[C@@H]5CC[C@@]6(C)OO[C@]54[C@H]3O6)[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1772606827	RBXZDQFLNMKECZ-KOOHLWCRSA-N	879.058	4.640	50	1	KJGF	
COc1cc(/C=C(\C#N)C(=O)NCCOCCC(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F	1857542575	OUWPLANKBAZARJ-LICLKQGHSA-N	560.447	4.826	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C3=C(C=O)CCC[C@@]3(C=C[C@@H]1CCO)C[C@@]2(O)CCNC)CCC=C(C)CNCC	2356642326	CULPWGNPSNCXOR-TVLJMZLGSA-N	622.891	4.706	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)CCC=C(C)C	2356778199	ORQJCJRNAXOFFO-YLYMHRKWSA-N	553.784	4.582	50	1	KJGF	
COC(=O)[C@]1(C)[C@@H](O)C[C@H](O)[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C=O)C/C=C/C(C)(C)OO)CC[C@@]2(C)[C@@H]4CC[C@@H]13	43871908	HUVRHCCQIRLNBX-RYSSIURDSA-N	532.718	4.940	50	1	KJGF	
CC(C)CN(NC(=O)OCc1ccccc1)C(=O)CN(Cc1ccccc1)NC(=O)Cc1cccc(Br)c1	44005275	NWKWKBJHNMHAKX-UHFFFAOYSA-N	581.511	4.851	50	1	KJGF	
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@@](C)(O/C=C(\C)C=O)[C@@](C)(O)[C@@H](C)C2	70455333	VNJBCABAVWKCJS-OWXYGPNESA-N	530.614	4.683	50	1	KJGF	biogenic,in-vitro
O=C1c2ccc(O)cc2O[C@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H]1c1ccc(F)cc1	587369208	FJXZPDPOUPKYMU-AOYPEHQESA-N	560.441	4.965	50	1	KJGF	
Cc1cccc2c1[C@](CCl)([C@H](C#N)c1nnc3n1CCCCC3)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963863211	QRFRFJAIRKZQMJ-DVHCVUMVSA-N	528.053	4.691	50	1	KJGF	
Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@](C)(C1CCCCC1)[C@H](OOC[C@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@H](O)[C@H](O)[C@H](O)CO)C3	2356830445	JIKIRKQOTYQHMF-NHRGWUAJSA-N	784.859	4.577	50	1	KJGF	
CC(C)(C)N(C(=O)c1ccccc1)N(SN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-])C(=O)c1ccccc1	103205115	AMFPOMMXRGRGET-BXVZCJGGSA-N	582.086	4.962	50	1	KJGF	
Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	170174708	RSHBNVGRZTYOSF-AKYACRAESA-N	679.985	4.591	50	1	KJGF	
Cc1cc(Br)c(NC(=O)CCl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587877267	BJEDORQAJXWCRL-UHFFFAOYSA-N	502.623	4.952	50	1	KJGF	
COc1cccc([C@H]2C[C@@H](C(=O)NCCSSCCN(C)C)CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C2)c1	618017275	LCPUHJIAMUVTCI-RBUKOAKNSA-N	622.662	4.561	50	1	KJGF	
COc1ccc([C@H]2C(C#N)=C(N)OC(C)=C2[C@@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc1	963158058	MOCJJPMOIPCKAE-CMVGPNDKSA-N	566.658	4.990	50	1	KJGF	
CCCC[C@]1(c2ccc(F)c(B(O)O)c2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	963187335	CYBAVSZYNQMPRN-ZQAZVOLISA-N	583.421	4.793	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc5c(cn4)CC[C@@H]4CCC[C@@]54[C@@H]4CC[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356294225	SMDSBBPMBFOKKF-UGLULIABSA-N	841.017	4.958	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]2([C@H](CCCO)C3=C(C=O)CCC[C@@H]3C[C@]2(C)O)[C@@H]1O)CCC=C(C)C	2356364656	WDDSKNJLIPTUNI-XAAHSIMZSA-N	586.810	4.738	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4C[C@H]5C#C[C@@H](CNC[C@@]6(C5)C[C@@H](CCN6)Oc5cc(c(C(O)O)cc5O)C[C@@H]41)SSC[C@]1(CCCC4(CCCC4)C1)NC(=N)N[C@@H]2C=CC[C@H]3O	2356644711	QSFXAOYGSNTCDT-SVJWGABRSA-N	932.263	4.943	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H]([C@@H]1CNC(=N)N[C@@H](C(C)C)CSSC1)C3)CC[C@H](O)CC(=O)CC2	2356770618	CQBWPOGXOUJYEZ-SBWMLCTNSA-N	667.894	4.600	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@@H](C4)[C@@H]1CNC(=N)N[C@H](C(C)C)CSS[C@H]1CC[C@@H](C3)[C@H](O)CC(=O)CC2	2356352193	OUHLPCWSTKODIP-DIYYUJNYSA-N	693.932	4.989	50	1	KJGF	
COc1cc(N2C(N)=C(C#N)[C@H](c3cccc([N+](=O)[O-])c3)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC	45285681	PNJDYPHILLWUBU-QHCPKHFHSA-N	504.543	4.561	50	1	KJGF	
CO[P@@](=O)(F)CCCCn1cc(CNS(=O)(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)nn1	49762716	TVTLJNZVFKNGDY-AQXSKVIGSA-N	537.558	4.827	50	1	KJGF	
COc1ccc(C2=NN(C(=O)CCl)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c2c1C=CC(C)(C)O2	299863920	QGQNHCCPPAFOPF-LJQANCHMSA-N	500.979	4.822	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(C)O)[C@@H]1O)CCC=C(C)CNCC	2356741076	HFXUMDAHYLJBMM-PAISCNLLSA-N	573.815	4.576	50	1	KJGF	
CCCCCCCCCCCCCCCCNC(=O)[C@H](CC1CCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CC[C@H](O)CBr)[C@@H](C)O	95543199	LCJGRRBKKGCJPR-WNZDRLPQSA-N	788.910	4.801	50	1	KJGF	
CC(C)(C)[Si](C)(C)OCCCC[C@H]1C[C@@]2(S(=O)(=O)C3=CC=C=C=C3)ON1C[C@H]2S(=O)(=O)c1ccccc1	195765542	XZHHZKLYFMZKBE-RWUBSVTLSA-N	563.814	4.916	50	1	KJGF	
COCCCN(C(=O)c1cn2c(C(=O)NC[C@@H]3CC[C@H](I)C(C)(C)[C@H]3I)cccc2n1)[C@@H]1CCNCC1(C)C	2356557266	IBQYLBFFZLERHA-DLRXVWRPSA-N	763.503	4.974	50	1	KJGF	
COc1ccc(N(C(=O)CCl)[C@H](C(=O)NCS(=O)(=O)c2ccc(C)cc2)c2cccs2)cc1Cl	66166893	GCMNKEYTNSCRPH-QFIPXVFZSA-N	541.478	4.579	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(CCCN2C(=O)c3ccccc3C2=O)N1	587673413	MQRUIULBAUJOLD-DMZKTXOQSA-N	524.228	4.789	50	1	KJGF	
C[C@]1(C(=O)CCl)c2ccccc2C[C@@H](C(=O)O)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	962703440	CYLSZRKPAPDUCS-SUYBVONHSA-N	582.047	4.826	50	1	KJGF	
COc1ccc2c(c1OC)[C@](c1ccccc1)(c1ccc(O[C@@H](C)C(=O)NN)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963775478	IRBOFPNIELVNGL-YMLFONJDSA-N	618.690	4.502	50	1	KJGF	
CC(=O)N1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1	207754828	YLPIYCASFDJXFO-FLXPQLCOSA-N	651.747	4.563	50	1	KJGF	
CC(C)c1ccc([C@]2([C@H](C)Cl)Oc3cc(O[C@@H]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)C)c1	587288049	YTNSNAJSUJRMNO-BAOIZEOJSA-N	669.167	4.666	50	1	KJGF	
C=CCOC(=O)[C@@H]1Cc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2[C@@](CCl)(COC(C)=O)N1	963157902	AKMIWNCENLLYPB-BHDXBOSCSA-N	570.089	4.964	50	1	KJGF	
CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O[Si](C)(C)C(C)(C)C)[C@@]3(CC[C@H]12)CO3	1857643999	KHPKUNRFOODLLZ-MTDKWTEHSA-N	520.739	4.984	50	1	KJGF	
CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@H](CC(=O)OO)[C@H](C)C[C@@H]1C)[C@@H]1O[C@](C)([C@]2(O)O[C@](CC)([C@H](O)CC)C[C@H]2C)C[C@@H]1C	2356704360	QYWGMFHIXAJJEG-IIURVQLBSA-N	628.844	4.899	50	1	KJGF	
CCOC(=O)C1=C(C=O)/C(=C2/C[C@@H](c3ccc4c(c3)=C[CH+]N=4)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H]([C@](C)(O)[C@@H]2CCN(CCCOC)[C@@H](CC)C2)O3)O1	150346053	BMBWQQSQRPAHOA-AVFSYQRHSA-N	868.057	4.965	50	1	KJGF	biogenic,in-vitro
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(=O)N/N=C/c4cc(Br)ccc4O)cc3)cc2)no1	473134012	ATBQCLBSBDDXBX-HPHYVCRBSA-N	624.473	4.668	50	1	KJGF	
COc1c([N+](=O)[O-])cc(F)cc1[C@@]1(CBr)N[C@H](C)Cc2cc(Br)c(F)cc21	587725419	DJWRTMHPSDCZOW-LZVRBXCZSA-N	506.141	4.817	50	1	KJGF	
CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccccc3Br)ccc21	1857638959	KDZRPPOZLQJESQ-HHHXNRCGSA-N	540.433	4.779	50	1	KJGF	
C[C@@H]1O[C@H](C=C=CBr)C[C@H]2O[C@@]3(C[C@@H]2Cl)O[C@@H](C[C@H]3Br)[C@H]1Br	2356313004	PVIUYMGCQVXTIT-MZGPRZHQSA-N	521.471	4.636	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNC1=CC(=CCN1)[C@]1(CCC2(CCCC2)C1)C[C@]1(O)[C@H](O)[C@H](O3)O[C@H](CO)[C@H]1O	2356832359	IAOTVMDUWJUZOK-CWTQOUIJSA-N	903.129	4.909	50	1	KJGF	
Cn1c(C[N+](C)(C)CCCCCC(=O)N2C[C@@H](CCl)c3c2cc(N)c2ccccc32)ccc1S(C)(=O)=O	73224677	QLJCNIPDKOLMJP-HXUWFJFHSA-N	546.157	4.670	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@H]1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C	84758142	YCLSTHVGDNJGRF-IQEGRXIQSA-N	719.883	4.833	50	1	KJGF	
CN1C(=O)[C@]23C[C@@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O[Si](C)(C)C)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	195322036	CBODMSZVZPBUCU-HCPGAGHZSA-N	565.787	4.655	50	1	KJGF	
CS(=O)(=O)N1CCCc2cc([C@]3(CCl)NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)ccc21	962959945	RAWBPPMRGAVFKH-DEOSSOPVSA-N	529.024	4.551	50	1	KJGF	
CCCCCC[C@](C)(O)[C@H]1Cc2c(cc3c(c2OC)C(=C2CCC(=O)[C@H](c4ccc5c(c4)=CCN=5)C2)C(C=O)=C(C(=O)OCC)O3)O1	2356819249	FANDSZUOCNOXFV-DPUGKZODSA-N	641.761	4.833	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]43	2356861646	ULEMCIWDJWRTCZ-YHSWYINKSA-N	775.006	4.668	50	1	KJGF	
CC(C)C[C@H](NC(=O)c1cccc(F)c1)C(=O)N[C@H](/C=N/NC(=O)c1ccccc1)CCc1ccccc1	45323358	AWYFCDJDXMJYLZ-FBCDWNIESA-N	516.617	4.504	50	1	KJGF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](CCl)(c2cn(-c3cccc(C(F)(F)F)c3)nn2)N1	962722506	XPTFNJAAUZGNMK-QFBILLFUSA-N	522.808	4.525	50	1	KJGF	
N#C[C@H](C(=O)NCc1ccc(Cl)cc1)[C@@]1(CCl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587324221	PIICUPOLQNYKHW-VIICAESSSA-N	513.352	4.977	50	1	KJGF	
COC(=O)Cc1ccc([C@]2(CCl)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)s1	963853696	HKMBEEGBFYIPIL-NSYGIPOTSA-N	508.036	4.891	50	1	KJGF	
O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1ccc(OC(F)(F)F)cc1F	1857564334	XBSOVOTWDCOHNJ-GEVRCRHISA-N	500.040	4.719	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@@H](O)N[C@@H](C)Cc2cccc(c2)C1	2356362154	BUMJOKQJYHWILC-BMRKUKOPSA-N	735.019	4.878	50	1	KJGF	
CC(=O)OC=CC(=COC(C)=O)[C@@H](CC=C(C=O)C[C@H](C=C(C)CCC=C(C)C)OC(C)=O)OC(C)=O	2356550705	XZOGRCCLWBRJHG-WUFINQPMSA-N	518.603	4.972	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@H](C)Cc2cccc(c2)C1	2356639562	VBWGPQUYIIMKSK-PVJOEPHMSA-N	759.041	4.900	50	1	KJGF	
CCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(NS(=O)(=O)C(c4ccccc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O	195103797	SJONYLKLFUBHRX-PGNSTBFXSA-N	693.028	4.647	50	1	KJGF	
O=C(COc1ccc(N2C(=O)[C@@H](Cl)[C@@H]2c2ccc([N+](=O)[O-])cc2)c2cccnc12)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21	1911576285	JDLNIRHUVAQGAA-YJIJJYEESA-N	668.110	4.528	50	1	KJGF	
CCOC(=O)CCc1cc2ccoc2c2c1O[C@H]1O[C@@]3(CSS[C@]4(CC[C@]5(CCC[C@@H]5O)C4)[C@@H](CC[C@H](C)CCC[C@@H]3O)NCCO2)[C@@]2(O)C[C@@H]3C=C[C@H](O)[C@H](CO)[C@H]3[C@@]1(O)[C@H]2O	2356563092	PTFOSNMEKYUVJK-HKGUEZRCSA-N	918.181	4.548	50	1	KJGF	
COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3CSSC[C@@H]4CCC[C@@H]4C[C@H](O)[C@@H]4C[C@H](Cc5ccccc5)C[C@H]([C@H]2[C@@H]1CO)N43	2356838707	MCHSLJXERDJUFG-NWPWDDARSA-N	655.879	4.813	50	1	KJGF	
CCOC(=O)C[C@@H](O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)c1ccc([N+](=O)[O-])cc1	43845672	RNFYZAVKSVZRQU-KWNCXWPFSA-N	505.564	4.814	50	1	KJGF	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CO	58482493	KYYRPEWARYYNPS-NSXGOKPNSA-N	521.437	4.869	50	1	KJGF	
CC(C)(C)OC(=O)N[C@@H]1CC[C@@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)[C@H](Br)C1	962924837	HJGADUNBMGCLBI-DDKZFYNRSA-N	547.446	4.819	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](C(=O)OC)([C@H](Br)C(=O)c2ccccc2)N1C(C)=O	963328211	DZLNLXCIXHYHJW-VCTFBUTDSA-N	838.686	4.505	50	1	KJGF	
CC1=CC[C@H]([C@H](C)[C@@H]2CC[C@]3(C)[C@@H]4CC[C@H]5[C@]6(C[C@@]4(CC[C@@]23C)OO6)[C@H]2C[C@@]5(C)OC(=O)[C@H]2O)OC1=O	2356655685	KMCOQMJVISZNIZ-GFIVOKDJSA-N	514.659	4.653	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(Cc1cccc(-c2ccccc2)c1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C	28572201	VRHMUDZOQARZCA-MCGMGUOFSA-N	678.830	4.706	50	1	KJGF	
CS(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@@H]2[C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1	64468951	JCYOTGCARHLRLS-OIFRRMEBSA-N	558.640	4.602	50	1	KJGF	
COC(=O)[C@@H]1N2C(=O)[C@H](Cl)[C@H]2S[C@@]1(C)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1	473145192	MZTODOGTNFUFJV-MGUJFXTKSA-N	501.029	4.924	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(O)n3-c3n[nH]c(-c4ccccc4F)n3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	587946207	RQYIJNGHFVAPHU-FGUXSHEDSA-N	526.565	4.694	50	1	KJGF	
CC[C@@H]1C#C[C@@H]2C=C3CCc4cc(O)c(O[C@@H]5C[C@H](Cc6ccc[nH]6)C6=CCNC(N)=C6CSSC[C@H](CO)[C@@H]5O)cc4[C@@H]3C[C@H](O)[C@@H]2[C@H](O)CC[C@@H](NC[C@@H](C)O)C1	2356825475	HSNUYJGPKQAPRY-PKXATIMASA-N	849.173	4.648	50	1	KJGF	
C[C@@H]1CC(C)(C)N[C@H](CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)O1	14243559	RNYACSWESRKBHG-CVEARBPZSA-N	501.263	4.564	50	1	KJGF	
CN[C@@H]1CSSC[C@@](C)(O)CC[C@@H]([C@H](C[C@@H](OC(=O)[C@@]23CCCC[C@@H]2CCC(=O)N3)C2(Cc3ccc(O)c4c3C[C@H](CCO)CO4)CCNCC2)OC(C)=O)CC[C@H]1O	150347257	NXOGJQCEKHWTPE-LTYHCDEYSA-N	864.181	4.582	50	1	KJGF	biogenic,in-vitro
CCCCOC(=O)CN(CCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O)CC(=O)OCCCC	221580931	PXBIRKGRLFUOMW-GEXGBMQWSA-N	875.244	4.906	50	1	KJGF	
CC(C)(C)OC(=O)N[C@@H]1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@@H](Br)C1	587545328	QWSBTVXTNSDLTM-YXFNCBRHSA-N	504.377	4.933	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](C(C)C)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@]2(C)C(=O)O[C@@H]1C3	2356826604	HYFUTOKEILGMNK-NMTKIMPQSA-N	708.903	4.558	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4NC5=C6C7=C4CC=C7[C@@H]4CC[C@@H]7CCC(=C6[C@]74C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)CN5)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356846415	ONTSRKBJDIKACV-ZIBJTZATSA-N	877.050	4.607	50	1	KJGF	
O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)N[C@H]1CCN(Cc2ccccc2)C1	27647903	TXVKJFBJSQSBSV-PBXRIBHISA-N	557.050	4.732	50	1	KJGF	
COC(=O)[C@@H](C)N[P@@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)n(CCCCCCBr)c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1	169329336	XDEJQYWUCXPKMA-MGDQTYQESA-N	671.486	4.595	50	1	KJGF	
COC(=O)CCC[C@H]1[C@H]2CCCN3CCC[C@H](CN1C(=O)c1ccc(N(CCCl)CCCl)cc1)[C@@H]23	473088678	PJUWCSQLYWPZQI-BGGLGKGRSA-N	524.533	4.629	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)([C@H](Br)[C@@H](Br)c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587280993	NELRIMYZUXURGI-WIGANBFXSA-N	784.450	4.691	50	1	KJGF	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(/C=N/NC(=O)Nc2ccc(Cl)cc2)c(O)c(C(C)(C)C)c1	1857754221	YGONFIZGWHWDPE-DSLAYPBOSA-N	544.077	4.855	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cc(F)ccc3F)cc2)c2c(N)ncnc21	211015376	JNAYDXFMMRTTAX-PRWBYUBPSA-N	541.562	4.997	50	1	KJGF	
COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1[C@@H](CN=C=S)c1cccnc1	1911576840	SDILXMMGAIISCW-BBVXACFBSA-N	547.633	4.851	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@@H](O)N[C@H](C)Cc2cccc(c2)C1	2356362155	BUMJOKQJYHWILC-JRCDGFCTSA-N	735.019	4.878	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc(ccn4)C4(CCCC4)[C@@H]4C=C[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356735667	BGDVCVUPHCCORR-AJMRZCKFSA-N	812.963	4.562	50	1	KJGF	
CCOc1ccc(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)C(=O)[C@H](C)C[C@]3(C)O)O[C@H](C)C[C@@H]2N(C)C)n1-c1ccnc(CCl)n1	587940501	PCQQKPJKEHBGDO-SZBRSCCKSA-N	969.611	4.591	50	1	KJGF	
CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C(C)C	28562744	PSRHSPOECREFJU-VCOUNFBDSA-N	576.612	4.581	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OCCNC(=O)Nc3ccc(Br)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	98084683	GLSYHBYHKCCRTF-IEVQEGADSA-N	525.440	4.795	50	1	KJGF	
CC1(C)[C@@H]2C[C@H]3OB([C@@H](CCCl)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)NC(=O)OCc4ccccc4)O[C@@]3(C)[C@@H]1C2	169979041	XDOCLNUXJQEBKF-AYUDZICRSA-N	650.025	4.896	50	1	KJGF	
CCn1c(-c2ccccc2)c([C@@]2(CCl)Oc3cc(O[C@@H]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	587283387	FKQFWRJUDGPPEM-ZTKKFOLBSA-N	714.167	4.672	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]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-c1ccc(C(C)(C)C)cc1	587284139	JNVUEHCBBJHCBW-FHUNUABRSA-N	720.215	4.735	50	1	KJGF	
N#CC1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@]12C(=O)N(Cc1cnnn1-c1ccccc1Br)c1ccccc12	1772620669	VJBFDLXDTDOSQP-JGCGQSQUSA-N	642.477	4.628	50	1	KJGF	
O=C(COc1ccc(N2C(=O)[C@H](Cl)[C@H]2c2ccc([N+](=O)[O-])cc2)c2cccnc12)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21	1911576283	JDLNIRHUVAQGAA-NNWCATANSA-N	668.110	4.528	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc5c(cn4)CC[C@@H]4CCC[C@@]54[C@@H]4C=C[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356647010	XHFIGIVRAKCNSK-WAMVFXAHSA-N	839.001	4.734	50	1	KJGF	
O=C(Cc1ccccc1)O[C@H]1C=CCC=C2C[C@]34SS[C@]5(CC6=CC=C[C@@H](OC(=O)Cc7ccccc7)[C@@H]6N5C3=O)C(=O)N4[C@H]21	2356829487	IYVOVHWWNMKOOI-AFZOYMSASA-N	638.767	4.681	50	1	KJGF	
COc1ccccc1NC(=O)[C@@H](C[C@H](C(=O)Nc1ccccc1OC)/C(C)=N/NC(=O)c1ccccc1O)/C(C)=N/NC(=O)c1ccccc1O	150629335	LCHRMSTXLDFVTB-GFGSPPRMSA-N	694.745	4.927	50	1	KJGF	
O=C1CC[C@]2(c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1Cl	962578920	YEZCSGDPUUMYMI-MBEZDYHHSA-N	502.954	4.508	50	1	KJGF	
CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)[C@@]1(CCl)c2ccccc2CCN1[C@H](C#N)c1ccccc1)C(C)C	963199781	DDAQHXRKLBPVON-HXLNWYMGSA-N	962.730	4.635	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCO)c(=O)oc5cc1O2)[C@H]43	2356339638	RQPONHDWCVOFAK-MFJWKVJKSA-N	817.043	4.705	50	1	KJGF	
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=S)c2[C@@]12C(=O)N(CCCCCCCCCCBr)c1ccccc12	98082234	XEHFCMZALVAGIT-VWLOTQADSA-N	558.502	4.667	50	1	KJGF	
COc1cc(CNC(=O)CCNNC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)Cc2cccc(Oc3ccccc3)c2)cc(OC)c1OC	150613316	KICPNJANGVSLJV-SSEXGKCCSA-N	721.852	4.554	50	1	KJGF	
C=C(C)[C@@H](CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)[C@@H](O)[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C)OO	255205447	DEGGBVXNRVBSRR-IJMNIMFHSA-N	508.740	4.940	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(OCC(=O)O)cc2)([C@@H](C)Br)N1	587671415	RTUYNDDLGJEWAQ-FKANQGBASA-N	501.190	4.613	50	1	KJGF	
Cn1c(=O)nc(O)c2c1nc(CCl)n2C[C@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963007897	KGMVKZOYNMEFNY-RBBQXQBVSA-N	657.514	4.805	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@@](CCNC)(CCOC)Cc2cccc(c2)C1	2356360260	BVCLWNSJCAGOGM-HLVDKIJKSA-N	860.190	4.896	50	1	KJGF	
C[C@@]12CCSSC[C@H](NC(=N)N)CC[C@H]3CSSCC[C@H]4[C@H](CO)C[C@H]1CC1=C3C(=O)C[C@]142	2356538948	WWUAIFYCTPIOKY-FMRXBQFQSA-N	527.847	4.715	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(O2)[C@H]2C=C[C@H]([C@H]3CNC(=O)C3)[C@H]1C=C[C@H]2NC1CCCC1	2356849749	PXPZHNBXDVMLKS-UYXRQNJGSA-N	987.116	4.565	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2	195163338	ZLUUPZXOPGORNG-IBFRFARASA-N	784.394	4.916	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(F)cc2)([C@@H](Br)[C@H](Br)c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294712	PJXRXRUJXWJCFA-MZIKGVBLSA-N	820.430	4.969	50	1	KJGF	
CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3cccc(Br)c3)ccc21	1857641163	REQQVSQVVBSRJU-HHHXNRCGSA-N	540.433	4.779	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)[C@H](CCCO)CC[C@@H]2CN(CCCOC)CC[C@@H]21)C4	2356395304	OOKLGGQCVYQDBJ-SXTPSMEHSA-N	927.101	4.703	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4C[C@H]5C#C[C@@H](CNC[C@@]6(C5)C[C@@H](CCN6)Oc5cc(c(C(O)O)cc5O)C[C@@H]41)SSC[C@]1(CCCC4(CCCC4)C1)NC(=N)N[C@H]2C=CC[C@@H]3O	2356644710	QSFXAOYGSNTCDT-KGLUYAPCSA-N	932.263	4.943	50	1	KJGF	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCNNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)Cc1cccc(Oc2ccccc2)c1	150613358	SEKANIRHJTWLTM-MPQUPPDSSA-N	737.854	4.514	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)OC[C@H](CO)COC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	299846341	KWMMZWZIIDCGBM-OXSJPIDTSA-N	838.941	4.744	50	1	KJGF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/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)[C@H](C)[C@H]2OC(=O)O[C@]12C	653779523	KUEWHBYAVGDJRA-KNRUSWSXSA-N	963.176	4.561	50	1	KJGF	
C[C@@]12CCSS[C@]3(CCC[C@H](CO)C3)[C@]3(CCCC4=C5C[C@H]1C[C@@H](CO)[C@H](CCCO)[C@]52CC4=O)CCNC(=N)N3	2356355924	IVXWNSULFVTSSR-WRPVGHOHSA-N	605.911	4.802	50	1	KJGF	
CC(=O)OC=CC(=COC(C)=O)[C@H](CC=C(C=O)C[C@@H](C=C(C)CCC=C(C)C)OC(C)=O)OC(C)=O	2356550696	XZOGRCCLWBRJHG-IZLXSDGUSA-N	518.603	4.972	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSS[C@H](CCCO)[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@H](CO)[C@H](O)[C@@](O)(C[C@]41C2)[C@H]5O)NC3	2356811695	BQBCZLMMHNWFOL-WIRIVSGVSA-N	957.177	4.724	50	1	KJGF	
Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)OCc2ccccc2)c1=O	170071003	CKUQHNYRMSJWSE-YZOANRHWSA-N	781.090	4.843	50	1	KJGF	
COc1ccc(C2=NN(C(=O)CCl)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c2c1C=CC(C)(C)O2	299863919	QGQNHCCPPAFOPF-IBGZPJMESA-N	500.979	4.822	50	1	KJGF	
Cc1ccc(C(=O)[C@@H](Br)[C@@]2(c3ccc(C)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1	963548938	IDAKCOBPNKUFII-BBVXACFBSA-N	508.412	4.806	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@@H](CO)CCO)c(=O)oc5cc1O2)[C@H]43	2356339637	RQPONHDWCVOFAK-AALYASGRSA-N	817.043	4.705	50	1	KJGF	
COC(=O)C1=C[C@@]23C=C[C@H]4CC[C@@H]2CC=C[C@@H]([C@@H]1CC(=O)O)[C@@H]3O[C@@]12O[C@@]3(CO4)[C@@]4(C=C[C@@]5(O)[C@@]1(O)CCC1=c6cc([C@H](C)C7CCCCC7)[nH]c6=C(C[C@H](CO)CSSC4)O[C@]153)C[C@@H]2O	2356739613	NVUJDTBZYJDIBO-LCKHXATJSA-N	946.194	4.679	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@]2(CSSCNc4cc(ccn4)C4(CCCC4)[C@H]4CC[C@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	85592381	LYUPDMLLAGWRSY-MZVFBCNJSA-N	814.979	4.786	50	1	KJGF	biogenic,in-vitro
C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1SCCCBr)c1ccc(NS(C)(=O)=O)c(F)c1	96286098	ZEJUVTNPECAICM-LBPRGKRZSA-N	572.444	4.908	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(NC(=O)CI)cc2)N1	587738548	PEOZDZGKCBUYBM-WYRIXSBYSA-N	517.180	4.759	50	1	KJGF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCN=C=S)cc3)nc2n1C1CCCC1	1857573434	FPWKWCVWSOSLEY-UHFFFAOYSA-N	505.648	4.605	50	1	KJGF	
CN[C@@H]1[C@H]2C=C[C@@H](C[C@H]([C@H](C[C@H](OC(=O)[C@]34CCCC[C@@H]3CCC(=O)N4)C3(Cc4ccc(O)c5c4C[C@H](CCO)CO5)CCNCC3)OC(C)=O)CC[C@](C)(O)CSS2)[C@H]1O	2356349431	FHLURCLFOZKWEL-APTKDWATSA-N	888.203	4.747	50	1	KJGF	
CO[C@@H]1C[C@H](Cl)[C@H]2C[C@H](C=C=CBr)O[C@H](C)[C@H](Br)[C@@H](C[C@H]1Br)O2	2356791857	JBCZLUISYLBRQQ-YLNQMNQXSA-N	537.514	4.925	50	1	KJGF	
CC[C@@H]1CCC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2CC2=CN[C@H]3NCC[C@@H](SSC1)C3=C2	2356857476	SJAWBMIMOSYFNM-WOGPQZSKSA-N	514.713	4.788	50	1	KJGF	
COc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/N(C)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)oc12	49710991	KPNRIBVVIWPCOE-KDEXISFPSA-N	588.702	4.655	50	1	KJGF	
N=C(CCl)NCCCNc1c2c(c(NCCCNC(=N)CCl)c3sccc13)C(=O)c1ccccc1C2=O	473133063	WJROQCMBCPJMLN-UHFFFAOYSA-N	559.523	4.892	50	1	KJGF	
C[C@H](Br)[C@@]1(c2ccc(OCC(=O)O)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587671418	RTUYNDDLGJEWAQ-JGRMJRGVSA-N	501.190	4.613	50	1	KJGF	
CN1C(=O)CCc2cc([C@@]3(CBr)c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)ccc21	963449645	RGVADFWLEDKXSD-QCDSWUKFSA-N	572.459	4.867	50	1	KJGF	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	49654714	UUFUPCRKXCOIFF-LBNVMWSVSA-N	649.464	4.719	50	1	KJGF	
CC(=O)O/C=C(/C=C/OC(C)=O)[C@@H](C/C=C(/C=O)C[C@@H](/C=C(\C)CCC=C(C)C)OC(C)=O)OC(C)=O	143518809	XZOGRCCLWBRJHG-HEEDNUDCSA-N	518.603	4.972	50	1	KJGF	
O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](CBr)(c3cccc([N+](=O)[O-])c3Br)N12	962671174	SCXVJDJAZNBNRO-VXKWHMMOSA-N	549.219	4.643	50	1	KJGF	
C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c1O[C@@]13C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]3(CC=C(C)C=O)C4=O)C2=O	2356477501	YJAOBKYEAUHQLQ-HAPDOGCMSA-N	562.659	4.628	50	1	KJGF	
CC[C@H]1CCC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2[C@H]2C=C[C@H]1SSCC1=CC2=CN[C@H]1N	2356833918	JYNREMMHPGHAQH-LYYZOVHZSA-N	512.697	4.864	50	1	KJGF	
O=C(NC1CCC(O)CC1)c1ccccc1SSc1ccccc1C(=O)NC1CCC(O)CC1	29472077	IAOKAMCBLSMRRF-UHFFFAOYSA-N	500.686	4.553	50	1	KJGF	
CCCCCCc1ccc([C@]2([C@H](C)Cl)Oc3cc(O[C@@H]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	587282844	BSYCSVCROQOPBE-CWMXDJDNSA-N	669.167	4.542	50	1	KJGF	
CCCCCCCC[C@H](Br)[C@H](O)CC=CC=C[C@@H](O)CC(=O)NC1=C[C@@](C)(CC)OC1=O	2356714532	AKEOLENLJFVVTD-BVVSVSJTSA-N	514.501	4.841	50	1	KJGF	
COC(=O)C1=C[C@@]23C=C[C@H]4CC[C@@H]2CC=C[C@@H]([C@@H]1CC(=O)O)[C@@H]3O[C@@]12O[C@@]3(CO4)[C@@]4(C=C[C@@]5(O)[C@@]1(O)CCC1=c6cc([C@H](C)C7CCCCC7)[nH]c6=C(C[C@@H](CO)CSSC4)O[C@]153)C[C@H]2O	2356739614	NVUJDTBZYJDIBO-XEPRJXBISA-N	946.194	4.679	50	1	KJGF	
CNCC[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@H]2OCSSC[C@H]1C1=CCN=C1	2356871736	YKPUCUNPKGOVDF-LEAWEOJPSA-N	845.029	4.954	50	1	KJGF	
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(OC(=O)c1ccoc1)C(=O)CCl	40786095	NWYQZMMKNLPECF-PIZQGSRPSA-N	504.982	4.600	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(NC(=O)C(Cl)Cl)=C(Cl)C(=O)c1ccccc12	587689326	RTPUUZZGVDTFLL-JLTPVHFHSA-N	532.624	4.933	50	1	KJGF	
Cc1cc2c(cc1O)[C@@](CBr)(c1cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c1)N[C@H](C(=O)O)C2	963491932	OFABUZCOGPUFTF-SCLBCKFNSA-N	584.139	4.507	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)CCC=C(C)CN[C@@H](C)CCOC	2356457340	MWBNXKQAPINJTO-CUOMHHLWSA-N	654.933	4.576	50	1	KJGF	
COc1cc2c(cc1OC)[C@@H](C)N(CN1C(=O)C(=NNC(=O)c3ccccc3)c3cc(Br)ccc31)CC2	2356740997	BBDLCTMPAXNEDN-QGZVFWFLSA-N	563.452	4.524	50	1	KJGF	
CCc1ccccc1C=CC[C@H](C)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@]2(C=O)OCSSC[C@@H]1c1cc[nH]c1	2356837026	LGBBIVRQFNNGQS-UQRVEYTOSA-N	916.040	4.790	50	1	KJGF	
CN(C)C(=O)c1cc2c[nH]c(=Nc3ccc(C(=O)NCCCCCCN=C=S)cc3F)nc2n1C1CCCC1	1857547488	NOGROWIFEYWZNS-UHFFFAOYSA-N	551.692	4.946	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@H](C)Cc2cccc(c2)C1	2356712860	QBDJDQDPODKORV-IYOXSALMSA-N	714.988	4.883	50	1	KJGF	
CO[C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=C(C)C(C)=CC=CC(C)=CC#N)[C@@H]1O[C@]2(C[C@H](O)[C@H](C)[C@H](C=CC#N)O2)C(C)(C)[C@H]1OP(=O)(O)O	2356797368	NVKSILKDWYODMN-JJXHSFHQSA-N	692.787	4.769	50	1	KJGF	
CC(C)(C)c1ccc(Oc2cccc([C@@H]3S[C@H](CC(=O)NNc4ccccc4)C(=O)N3[C@@H](CO)C(=O)O)c2)cc1	27844050	SNKLWHHZHBVVER-OARDWFSCSA-N	563.676	4.698	50	1	KJGF	
CC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C#N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n1	195044018	CWIYBDWSMFKVFG-RMVXJAJNSA-N	522.795	4.651	50	1	KJGF	
Cc1cc([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(S(N)(=O)=O)cc1	587838656	CZVBYCRUSLLTBH-ZLOXQWCVSA-N	540.886	4.660	50	1	KJGF	
CCOC(=O)CCCCCn1c(=O)c(C)cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O	170071000	MCYWHNGDOZVYDQ-FRCXQFRTSA-N	732.058	4.650	50	1	KJGF	
C=C1[C@@H](OC)CC=C[C@@H](O[C@@H]2O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]2O)CC(=O)O[C@@H](/C=C(\C)C/C=C/C)CC=CC=CC[C@H](C)[C@@H]1OO	255262250	RFCKHGOUNFHNRF-ZFGUIYQKSA-N	636.779	4.570	50	1	KJGF	
O=C(CCl)NC[C@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587323711	SMGRTVFBQNEFQF-LADGPHEKSA-N	518.766	4.903	50	1	KJGF	
COc1cc(C(=O)c2sc3cc(C)ccc3c2NC(=O)CI)cc(OC)c1OC	653810088	UXHMXIGWCTZMEQ-UHFFFAOYSA-N	525.364	4.840	50	1	KJGF	
C[C@@H](CC=C1C=C[C@@H](C)c2ccccc21)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)O[C@H](C(N)=O)C(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@]2(C=O)OCSSC[C@@H]1C1=CCN=C1	2356816690	DDYYONQPZRTELK-XADWLNAISA-N	925.071	4.831	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=CN[C](N)C=C3[C@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356816806	JFOXACFCHKFWRW-IHQDLWMOSA-N	646.811	4.929	50	1	KJGF	
CCOP(=O)(OCC)C(F)(F)[C@@]1(C(F)(F)F)C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1	82053418	PFTGSRDAYNRPEC-SFHVURJKSA-N	506.368	4.926	50	1	KJGF	
Cc1[nH]nc2c1[C@](c1cc(N3CCC(CCC(=O)O)CC3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2	1772626342	FJQQQYACRNHDIU-VWLOTQADSA-N	517.552	4.847	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)C[C@@H]1C=C(CN[C@H](C)CCOC)CCC1	2356366859	RNTHYRRWJDWFBY-DTVHVZAXSA-N	656.949	4.945	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(C)O)[C@@H]1O)CCC=C(C)CNCC	2356372472	FRTAZEZKHUPGJB-VYDZHMBASA-N	529.762	4.560	50	1	KJGF	
CN[C@@H]1CSSC[C@@](C)(O)CC[C@@H]([C@H](C[C@@H](OC(=O)[C@]23CCCC[C@H]2CCC(=O)N3)C2(Cc3ccc(O)c4c3CCCO4)CCNCC2)OC(C)=O)CC[C@H]1O	85596701	DCRUZKQQPJEXOA-DYLHHCPFSA-N	820.128	4.974	50	1	KJGF	biogenic,in-vitro
O=C1[C@H](Br)[C@H]2[C@H]3[C@H](Br)[C@]4(Oc5cc(O)ccc5C(=O)[C@@H]4c4ccc(F)cc4)[C@@H]4[C@H]3C[C@H]2[C@@H]14	587322808	IAGMFLKIXOWNSO-QARATRBMSA-N	562.229	4.867	50	1	KJGF	
C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CCl)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962949247	LBFQOTIYXBBYTQ-AUDVSIIASA-N	607.487	4.646	50	1	KJGF	
Oc1ccc2c(c1)[C@@](CBr)(c1ccc(Br)c(F)c1I)NCC2	963340031	FBBKLYPALITSCE-MRXNPFEDSA-N	540.996	4.683	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H](CCCO)C3=C(C=O)CCC[C@H]3C[C@]2(O)CCNC)[C@@H]1O)CC/C=C(\C)CNCC	85544477	QAMCPTKAFMIBNV-LTKCKHMESA-N	598.869	4.539	50	1	KJGF	biogenic,in-vitro
NC1=NN(c2ccccc2)C(=O)[C@H]1/C(=N\NC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(Cl)c(Cl)c1	102986613	ZBIWOJPWBGWDGV-HWISXRALSA-N	575.412	4.512	50	1	KJGF	
C[C@H]1C[C@@H](C)/C=C(/C=O)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O1	150347108	SBOUVKPLPSBCNP-LYDSZSQBSA-N	723.665	4.881	50	1	KJGF	in-vitro
CC(C)(/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)NC1CC1	208126961	AWYABWKHBBOMKD-PTMWEUFISA-N	580.668	4.978	50	1	KJGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1	587187016	APUWVGGXONHRKQ-RCCKNPSSSA-N	524.606	4.534	50	1	KJGF	
COC(=O)c1ccc([C@]2(CBr)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)s1	963067723	RQILPNWWEQGGQL-QSAFDGGLSA-N	593.496	4.652	50	1	KJGF	
C[C@@H]1O[C@H](C=C=CBr)C[C@H]2O[C@@]3(C[C@@H]2Cl)O[C@@H](C[C@H]3Br)[C@@H]1Br	2356313002	PVIUYMGCQVXTIT-GGXSWLBXSA-N	521.471	4.636	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc5c(cn4)CC[C@@H]4CCC[C@@]54C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356445627	IDTFKFJAHYDJHI-WGDKRGORSA-N	814.979	4.568	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc5c(cn4)CC[C@@H]4CCC[C@@]54[C@@H]4C=C[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356647008	XHFIGIVRAKCNSK-TURCVOCCSA-N	839.001	4.734	50	1	KJGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CBr)CCCN1C(=O)c2ccccc2C1=O	587537338	CWMSMORRSBRBDC-HFZDXXHNSA-N	522.351	4.564	50	1	KJGF	
Cc1ccc(S(=O)(=O)n2ccc([C@]3(CCl)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)cc1	587840883	NUMHINGAPSFTOK-NYHFZMIOSA-N	511.844	4.952	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCCC1)C3	2356725273	BUXGWMCYDINRNT-BTLWIEFDSA-N	743.850	4.974	50	1	KJGF	
COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C\c3ccccc3)cn4C3CC3)CC2)cc1	103276619	ZBRGKBLXGIIGOC-APTWKGOFSA-N	539.611	4.575	50	1	KJGF	
Cc1ccc(S(=O)(=O)n2ccc([C@]3(CCl)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)cc1	587840885	NUMHINGAPSFTOK-QRQCRPRQSA-N	511.844	4.952	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(CBr)c1c(-c2ccc(Br)cc2)noc1C	961790237	UATAYZCFELSZMA-KWHBQZNLSA-N	710.423	4.743	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356837886	LOAJLUTZQQBSJX-ZSEHLCLFSA-N	671.841	4.932	50	1	KJGF	
COc1cc(N2C(N)=C(C#N)[C@H](c3ccc([N+](=O)[O-])cc3)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC	45256925	KLOZEGZXGABDJW-QHCPKHFHSA-N	504.543	4.561	50	1	KJGF	
COc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/NC(=O)OC(C)(C)C)Cc3ccccc3)oc12	49745264	CIEHEVRMPLLORM-GFZRONNESA-N	550.656	4.824	50	1	KJGF	
COC[C@@H]([C@@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](O)C3(C)C)co1)N(C)C	169687724	FRXOVDDVHJLWBQ-RVXDFVJASA-N	929.206	4.572	50	1	KJGF	
CC(C)(C)[C@]1(CNC(=O)CBr)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963012975	HUPVNQMDKHUKIK-FNZWTVRRSA-N	560.876	4.726	50	1	KJGF	
COc1cc(C(=O)NN/C(C)=C2\C(=O)c3ccccc3[C@@]23c2c(ccc(OC)c2OC)CCN3C(=O)c2ccccc2N)cc(OC)c1OC	963160575	RYQVUIPBEPZIIF-PITXABLSSA-N	678.742	4.659	50	1	KJGF	
O=C(N[C@H](CC1CCCCC1)C(=O)N1C[C@H](N2CCCCC2)C[C@H]1C(=O)N[C@@H](CCCCn1cc(-c2ccccc2)nn1)B(O)O)c1ccc2ccccc2c1	1857557488	OJWCWUMTSIWBKQ-QQGWDPLKSA-N	761.777	4.990	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CC)CN3C(=O)CC3=C(C=C(N)NC3)[C@@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356858346	SZCYYMFQNCEGRL-JYAAWAHKSA-N	705.899	4.766	50	1	KJGF	
O=C1[C@H](Cl)[C@H](c2ccc(Cl)cc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccccc2c1=O	44405331	LJDHFDBPONIXEY-RTWAWAEBSA-N	551.415	4.614	50	1	KJGF	
CCCCCCCC[C@H](Br)[C@H](O)CC=CC=C[C@@H](O)CC(=O)NC1=C[C@](C)(CC)OC1=O	2356714533	AKEOLENLJFVVTD-GFMPLVLUSA-N	514.501	4.841	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4c(c3)=CCN=4)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@H]([C@](C)(O)[C@H]2CCN(CCCOC)[C@H](CC)C2)O3)O1	2356846932	ORZWFROTDZKFPF-FINKNRBPSA-N	869.065	4.803	50	1	KJGF	
COc1cc(CNC(=O)CCNNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)cc(OC)c1OC	150613337	QLENQVBVHGVLNR-HKBQPEDESA-N	733.863	4.942	50	1	KJGF	
COc1c([N+](=O)[O-])cc(F)cc1[C@@]1(CBr)N[C@@H](C)Cc2cc(Br)c(F)cc21	587725421	DJWRTMHPSDCZOW-YYSFKGJASA-N	506.141	4.817	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CBr)c1ccccc1OCC(F)(F)F	963141839	JUIAKHKNHAJOFO-JLTOFOAXSA-N	551.381	4.969	50	1	KJGF	
CC(C)/C=C(/C#N)C(=O)N1CC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	261093158	DVKXBKYPQSOGFU-OVCORXIESA-N	511.561	4.714	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@](CCNC)(CCOC)Cc2cccc(c2)C1	2356742461	VAUOFUJEIWKBPI-WVBGJZDYSA-N	846.163	4.854	50	1	KJGF	
CNCC[C@@H]1C=CC(=CC[C@H](C)[C@@H]2CNC[C@]3(O)[C@H](Oc4ccc5c(c4)O[C@H](C(N)=O)C(=C4C=CC(O)=C[CH-]4)C5=O)O[C@H](C(=O)O)[C@H](O)[C@H]3OCSSC[C@H]2C2=CCN=C2)c2ccccc21	2356812957	CBMZVYUYVFLQPT-PBSFEJNESA-N	940.130	4.852	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]12c1ccccc1C[C@@H]2Br	963077490	QOHYTXMZIJIRLQ-GHIUXRNCSA-N	541.442	4.729	50	1	KJGF	
Cc1ccc(Cc2nnc(NC(=O)/C(C#N)=C/c3ccccc3OS(=O)(=O)c3ccc(F)cc3)s2)cc1	1911577713	YDCJESFRHFDZFL-HMMYKYKNSA-N	534.594	4.890	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)[C@H](CCCO)C[C@]2(C)O)CCC=C(C)C	2356545673	XBABXNPBODWVDZ-FACMXLMRSA-N	544.773	4.969	50	1	KJGF	
C=C([C@H](C[C@@H]1OC(C)(C)OC1(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@H](Cl)[C@](C)(O)[C@@H](OC(C)=O)[C@@H]1OC(=O)C(C)=CC	2356679186	JIHYOJNHWUMSKV-ZNSOJZIASA-N	585.134	4.929	50	1	KJGF	
COc1cc2ncnc(Nc3cccc(N(CCCl)CCCl)c3)c2cc1OCCCN1CCOCC1	96922009	OAOSGNSZLMWOPH-UHFFFAOYSA-N	534.488	4.767	50	1	KJGF	
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](Cl)C[C@@]2(C)[C@]1(OC(=O)c1ccco1)C(=O)CO	253633340	KYYRPEWARYYNPS-CCVUQYLESA-N	521.437	4.869	50	1	KJGF	
CC[C@H](c1ccccc1)[C@@]1(c2ccc(OCCCl)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	587283121	DLGNJDRTZDBPKX-BXXSDAJESA-N	719.183	4.603	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)[C@@H]1CC[C@@]2(CO)O[C@@H](O3)[C@H](O)[C@@]1(O)[C@H]2O	2356292521	RNCHQJBOQOEUIX-XPGJZQKCSA-N	873.059	4.927	50	1	KJGF	
C=C1C=CC=C([C@@H]2CC[C@@]3([C@H]2O)[C@H](CCCO)C(=C(C)C=O)CC[C@]3(C)O)COCC#CCC(C)=CC[C@@H]1NCC	2356371466	KBPHHQNEGAKPRT-IUCALIBESA-N	565.795	4.970	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OC)C[C@H]([C@](C)(O)C2CCNCC2)O3)O1	2356543732	SGGCXOBYLNMFHV-WHCUREPSSA-N	640.733	4.930	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@@H]([C@@](C)(O)C1CCCCC1)C3	2356725275	BUXGWMCYDINRNT-MMBWJGGOSA-N	743.850	4.974	50	1	KJGF	
C=C(/C=C/C=C(/COCCO)[C@@H]1CC[C@@]2([C@@H]3/C(=C(/C)C=O)[C@@H](C=C[C@H]3CCO)C[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	85544362	SIXWZWKCKRDBBQ-HPEMZIPTSA-N	597.837	4.598	50	1	KJGF	biogenic,in-vitro
Cc1cc2c(cc1O)[C@@](CBr)(c1ccc(C(F)(F)F)c(Br)c1)N[C@H](C(=O)O)C2	963529848	ZFPZHYURACSFQT-MAUKXSAKSA-N	523.143	4.719	50	1	KJGF	
CC=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(=O)C(C)=CC)CC[C@]2(O)CCl)C1=CC(=O)OC1	2356448859	RNFBKZKYPCIMDW-KABFLORMSA-N	667.192	4.523	50	1	KJGF	
N#C[C@H](C(=O)NCc1ccc(Cl)cc1)[C@]1(CCl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587324219	PIICUPOLQNYKHW-JJTGBXKASA-N	513.352	4.977	50	1	KJGF	
CCOC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(C)cc1	1857635274	VLNQOODSGKFRIF-UHFFFAOYSA-N	507.550	4.689	50	1	KJGF	
C[C@@]12CCSSC[C@H](NC(=N)N)CC[C@H]3CSSCC[C@@H]4[C@@H](CO)C[C@H]1CC1=C3C(=O)C[C@]142	2356538949	WWUAIFYCTPIOKY-HSQNGAOUSA-N	527.847	4.715	50	1	KJGF	
COc1cc(C[C@@H]2[C@@H](O)CSS[C@@H](CCO)c3cc(O)c(O[C@H]4CCC5(CCCC5)C4)cc3CC[C@H](OCO)C[C@H]2O)cc(OCO)c1O	85595597	SCBLCDLJILPHEV-MBLXJCKHSA-N	724.935	4.984	50	1	KJGF	biogenic,in-vitro
CCS(=O)(=O)N1CCc2cc([C@]3(CCl)c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)ccc21	963413342	GOBSJYXYQKRZPT-FREGXXQWSA-N	578.090	4.514	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSS[C@H](CCCO)[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@@]6(CO)C=C[C@H]([C@@]41C2)[C@@](O)([C@@H]5O)[C@H]6O)NC3	2356817712	DMTVLTFBBCCEDX-KVPMPODPSA-N	981.199	4.890	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4NC5=C6C7=C4CC=C7[C@@H]4CC[C@@H]7C[C@H]8C[C@@H]9C[C@@]%10(CO)O[C@@H](O3)[C@H](O)[C@@](O)([C@@H]%10O)[C@H]9[C@@]47C6=C8CN5)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356827727	IOUSQUWRVMMZSG-RDXLJVFYSA-N	915.099	4.853	50	1	KJGF	
Cc1nn(-c2ccccc2)c2nc(-c3ccc(C#N)cc3)cc(C(=O)N/N=C\c3ccc([N+](=O)[O-])cc3)c12	28642226	XELCAWMKASIXQC-LQNQUEJISA-N	501.506	4.940	50	1	KJGF	
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)Cc4ccc(NC(=S)Nc5ccc(N=C=S)cc5)cc4)cc3)nc2n(CCC)c1=O	95546423	VQLAZNLPFJXAOW-UHFFFAOYSA-N	753.911	4.770	50	1	KJGF	
CO[C@H]1C[C@@H](C)CCc2nc(co2)/C(C)=C/[C@H](O)[C@@H](C)/C=C/C(=O)O[C@H]2[C@H](Br)[C@@](C)(C/C=C\C[C@](C)(O)C(=O)O)O[C@H]12	255237305	MTFNSTNGXZZZNU-MRFWYWPHSA-N	654.595	4.623	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OC)[C@@H]2C=CC[C@](C)(O)[C@H]2O3)O1	2356589077	RYWVRHIIKGLINK-LJZHWQFVSA-N	625.674	4.923	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@@H]6CC[C@@](CO)(C[C@H]61)[C@@H](CCCCO)[C@]52CC4=O)CCNC(=N)N3	2356737516	YNYPMZSGOYLUID-ZCKYYYMCSA-N	547.831	4.661	50	1	KJGF	
C[C@H](CCC(=O)N/N=C/c1cccs1)[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	49807497	ASRVUHKFLHCMGV-GGTKUPKFSA-N	516.748	4.576	50	1	KJGF	
Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccsc4)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	170174692	LGOFNBHNMDWVIU-LWLGJZITSA-N	686.014	4.653	50	1	KJGF	
O=C(O)c1cccc2c1CCN[C@@]2(c1ccc(N2CCCCC2)cc1)C(Br)Br	963137138	HMWSXCSFHHDFFA-JOCHJYFZSA-N	508.254	4.880	50	1	KJGF	
CCOC(=O)CCc1cc2ccoc2c2c1O[C@H]1O[C@@]3(CSS[C@]4(CC[C@]5(CCC[C@@H]5O)C4)[C@@H](CC[C@H](C)CCC[C@@H]3O)NCCO2)[C@@]2(O)C[C@@H]3C=C[C@H](O)[C@H](CO)[C@@H]3[C@@]1(O)[C@H]2O	2356563093	PTFOSNMEKYUVJK-IJZUMNKDSA-N	918.181	4.548	50	1	KJGF	
CCNC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C1CCCCC1	28529243	KMUVYCVNSVOBOB-CUYJMHBOSA-N	626.683	4.961	50	1	KJGF	
CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O[C@H]5OCCN)c(Cc5cc(O)cc(CC6CCCCC6)c5)cc4OC[C@H]31)OCO2	150353765	NLVAEMICVMDKKU-PGGYMXAVSA-N	849.927	4.762	50	1	KJGF	biogenic,in-vitro
CN(C1COC1)C(C)(C)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	207779092	YELZMARZEBVKBL-VAZXNAHHSA-N	610.694	4.557	50	1	KJGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCl)c1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2	587547390	LHACBSFGTJBOMS-PXDATVDWSA-N	517.887	4.935	50	1	KJGF	
COC(=O)c1ccc([C@@]2(CBr)c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)cc1	963779492	VWWQVWDXGAYTPY-PMERELPUSA-N	591.458	4.878	50	1	KJGF	
CN(C)C(=O)c1cc2c[nH]c(=Nc3ccc(C(=O)NCCCCCCCN=C=S)cc3O)nc2n1C1CCCC1	1857549958	KGDGHFIBLMUVQF-UHFFFAOYSA-N	563.728	4.902	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@]2(C=O)OCSSC[C@H]1C1=CCN=C1	2356854145	RLXFJNFULVMJHU-VUDSELQXSA-N	829.970	4.934	50	1	KJGF	
N#CC1=C(NC(=O)C2CC2)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl	66066432	HYDRWPOTIGYYGD-QHCPKHFHSA-N	557.459	4.513	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@H]1CC[C@@]2([C@H](CCCO)/C(=C(\C)C=O)CC[C@@]2(C)O)[C@@H]1O)[C@H](CC=C(C)C)NCC	103525699	UTFUNHJMLQHVII-IVQLEMSNSA-N	529.762	4.558	50	1	KJGF	biogenic,in-vitro
CN(C)CCSSCCNC(=O)[C@H]1C[C@H](c2ccccc2)CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C1	618017576	TUZGYRITILSXBT-OALUTQOASA-N	592.636	4.553	50	1	KJGF	
CCCCCCCCCC(=O)O[C@]12[C@H](OC(=O)c3ccccc3)[C@H](C)[C@]3(O)[C@H]([C@H](OO)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@H]34)[C@@H]1C2(C)C	2356445715	LJMGPHPBWGVOEW-RPUITPKDSA-N	654.797	4.955	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@H]3CNC(=O)C34CCCCC4)C=C[C@@H]1CNC)O2	2356827659	INYNKHCCDLVJFM-YGRYCDNVSA-N	977.121	4.648	50	1	KJGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(CCN2C(=O)c3ccccc3C2=O)[C@H]1c1ccc(F)cc1	587321548	KBPWZUHXIFSDJR-BKMJKUGQSA-N	524.342	4.710	50	1	KJGF	
CN1C(=O)CCc2cc([C@@]3(CBr)c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)ccc21	962628494	AZWDRYXNVPBOGH-IRPSRAIASA-N	516.483	4.981	50	1	KJGF	
C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)NN)cc4)CC3)cc2)O1	1857570960	IOWOXOWWWSDVKI-YWEHKCAJSA-N	572.493	4.982	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CC)CN3C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356310980	YYFWDXQJULWZLS-MHXHARTQSA-N	704.891	4.927	50	1	KJGF	
N#CC1=C(N)OC2=C(OC(CO)=C[C@]23N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)[C@H]1c1cccc(C(F)(F)F)c1	962923098	UVEMYENYLKIADY-ZBKIVJSUSA-N	619.552	4.623	50	1	KJGF	
C[C@H](NC(=O)OC(C)(C)C)[C@]1(CCl)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962949248	LBFQOTIYXBBYTQ-FYERPDAXSA-N	607.487	4.646	50	1	KJGF	
NS(=O)(=O)c1ccc([C@@]2(CBr)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1	963243085	ZKEOBNSKFHALRC-IEWVHIKDSA-N	753.540	4.755	50	1	KJGF	
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	1857588544	LPDLSNIRFXYFAE-MMOHFDRGSA-N	512.994	4.584	50	1	KJGF	
COc1ccc([C@@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1OC	587673249	LSYZNVRAFWSYAM-BIBXISHDSA-N	503.206	4.787	50	1	KJGF	
Cc1cc([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587687674	HDXMZHMKVHHXKH-ASHKIFAZSA-N	586.893	4.654	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccccc1)[C@@H](Cl)C(=O)Nc1ccc(Cl)cc1	961948067	GCJFBNIYJCTARQ-DDWAFBAVSA-N	659.570	4.521	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(CCCl)c3ccc(O)cc3O)c(O)c2C(=O)O1	962972190	QSCOAJCAYXPHSH-ZDENOKMSSA-N	586.424	4.582	50	1	KJGF	
COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(=O)OCCl)c(C)c4c(c3[C@@H](COC1=O)N1[C@H](C#N)[C@H]3Cc5cc(C)c(OC)c(O)c5[C@@H]([C@H]21)N3C)OCO4	2356747201	XNKBGTRNSVZEGA-JIQXYYCISA-N	821.305	4.773	50	1	KJGF	
C=CC(=C)[C@H](C[C@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@H](OC(=O)C=CC=CCCCCC)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O)OO	2356747726	SHPSAYQITLDCQK-IGEMRPSVSA-N	632.747	4.701	50	1	KJGF	
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O[Si](C)(C)C(C)(C)C	195419212	VEWIRKVNHZJDKT-QQJYNPJZSA-N	514.647	4.785	50	3	KJGF	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](Cl)C[C@]2(C)[C@@]1(OC(=O)c1ccoc1)C(=O)CO	40368886	OFXRSNHEVGWGIR-PIZQGSRPSA-N	521.437	4.869	50	1	KJGF	
Cc1onc(-c2ccccc2)c1CN([C@H]1C[C@H]2CC(C#N)=CC=C2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1	253632374	AKNRMXWWJLCGHB-FTJBHMTQSA-N	581.702	4.598	50	1	KJGF	
COc1cc2c(cc1OC)[C@@]1([C@H]3[C@H]4C(=O)[C@H](Br)[C@H]5[C@H]4C[C@@H]3[C@H]5[C@H]1Br)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963797523	YYVWRHJRDRARGK-DMIZRXMWSA-N	668.382	4.886	50	1	KJGF	
O=C(NCCCN1CCN(c2ccc(Br)cc2)CC1)NN(Cc1ccccc1)c1ccccc1	1857574760	AIFZEYXRSJHTOL-UHFFFAOYSA-N	522.491	4.882	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(C)O)[C@@H]1O)[C@@H](CC=C(C)C)NCC	2356374368	UTFUNHJMLQHVII-IGWYMFCYSA-N	529.762	4.558	50	1	KJGF	
CNCc1ccc(CO)c([C@@H]2C=C[C@@H]3CCC4=C5C[C@H]6C[C@H](CO)[C@H](CCCO)[C@@]5(CC4=O)[C@@]6(C)CCSSC[C@]34NC(=N)NC[C@@H]24)c1	2356773545	BYQHGMHLJMNUOT-YJYLFJFQSA-N	695.008	4.899	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc21	149746912	ODTVIGFDPJLHPJ-WVWKGNOCSA-N	523.572	4.858	50	1	KJGF	
C/C1=C/[C@@H](OC(=O)C2CCCCC2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O	169295013	DDZYKANHDHWHFK-LRRGIHNNSA-N	620.815	4.508	50	1	KJGF	
CC(C)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCCN[C@H](C(=O)OC(C)(C)C)[C@@H](O)[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	195272901	KMDQBFPGNZUGKD-GWESCXCTSA-N	922.279	4.694	50	1	KJGF	
CC[N@+](C)(CCCCN[P@@](=O)(OCc1cnc([N+](=O)[O-])n1C)N(CCCl)CCCl)Cc1ccccc1	1857538230	ZUEIPAHOIWOWKY-RRTCDKLQSA-N	564.475	4.769	50	1	KJGF	
O=C1c2ccccc2C(=O)N1c1c(CI)[nH]c2c1c(Br)cc1n[nH]cc12	587622796	TYYXTNAMDDJPTI-UHFFFAOYSA-N	521.112	4.542	50	1	KJGF	
COc1ccc([C@H]2[C@@H](Cl)C(=O)N2c2ccc(OCC(=O)N/N=C3\C(=O)N(CN4CCCCC4)c4ccccc43)c3ncccc23)cc1	1911577765	DHXZUMLILDHZPC-ATEDJRJNSA-N	653.139	4.628	50	1	KJGF	
C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]21C)OO	2356606113	DEGGBVXNRVBSRR-VJTDRHJJSA-N	508.740	4.940	50	1	KJGF	
COc1cccc2cc([C@]3(CBr)N[C@@H](C)Cc4cc(Br)c(F)cc43)c(=O)oc12	587672767	HOBVROSAJOCTLF-WIUDPPPLSA-N	511.185	4.876	50	1	KJGF	
COc1c([N+](=O)[O-])cc(F)cc1[C@]1(CBr)N[C@@H](C)Cc2ccc(F)c(Br)c21	587725987	HCRJXZBEVYXADH-YYSFKGJASA-N	506.141	4.817	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSSC[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@@]6(CO)C=C[C@H]([C@@]41C2)[C@@](O)([C@@H]5O)[C@@H]6O)NC3	2356856366	RZZQCXLMUGQTCW-PSLKWCQKSA-N	923.119	4.749	50	1	KJGF	
NS(=O)(=O)c1ccc(NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	34718048	OLBKOZFZLNMNAD-UHFFFAOYSA-N	633.280	4.787	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@H](O[C@@H]2C=C[C@H](C)[C@@H]3C=C[C@H]4[C@H]([C@@H](C)C[C@@H](C)[C@H]4O[C@@H]4C[C@H](OC(C)=O)[C@H](O)[C@H](C)O4)[C@]3(C)C(O)=C3C(=O)O[C@@]4(CC(C=O)=C[C@H](O)[C@@H]4C=C2C)C3=O)C[C@]1(C)[N+](=O)[O-]	2356837462	CJWOJYUQTRKAKJ-DWDYISGRSA-N	955.064	4.515	50	1	KJGF	
C/N=C(/CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)/C=C/c4ccc(N(CCCl)CCCl)cc4)cn3C)cn2C)cn1C)NC	95539828	SHYPDVZRSAYVTH-DHZHZOJOSA-N	751.720	4.510	50	1	KJGF	
COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)n(CCCCCCBr)c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1	169329339	XDEJQYWUCXPKMA-DMSPACBTSA-N	671.486	4.595	50	1	KJGF	
N#C/C(=C(\c1ccc(F)cc1)N1CCOCC1)[C@@]1(CCl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587574072	YQUCATMMPIDIOZ-STDYSUACSA-N	520.944	4.738	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@H]2CCN(CCCOC)C[C@H]2C=C(CCCO)[C@H]1CCCO)C4	2356367779	FEOFLTSIOCKXJW-LQPPLPBZSA-N	983.165	4.621	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCCO)c(=O)oc5cc1O2)[C@@H]43	2356852412	JKAFPFNRPYLRRF-MGZVILPSSA-N	832.078	4.829	50	1	KJGF	
CC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](C#N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n1	195758300	CWIYBDWSMFKVFG-UYWIDEMCSA-N	522.795	4.651	50	1	KJGF	
COc1cc2c(cc1OC)[C@](C(C)=O)([C@@H](C)Br)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2	962684037	YOPNZSXKIDEVMI-MCMMXHMISA-N	514.338	4.989	50	1	KJGF	
C[C@H]1CC(C)(C)N[C@@H](CCOP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)O1	14243558	RNYACSWESRKBHG-JKSUJKDBSA-N	501.263	4.564	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCCCCCCCOC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	84654017	KBTNKTDRQPQHBD-HDLYSBMJSA-N	512.640	4.960	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(c1cccc(C#N)c1)C(Br)Br	963131674	ARDDHEXSFXWHCK-VLIAUNLRSA-N	557.264	4.621	50	1	KJGF	
C=CC(=C)[C@H](C[C@]1(C)[C@H](C)[C@H](O)[C@H](OC(=O)C=CC=CCCCCC)[C@]23C(=C[C@H](O)C[C@H]12)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O)OO	2356616860	IXYXKSAIWQZQMQ-DDNFARDUSA-N	632.747	4.701	50	1	KJGF	
Cc1c(/C(=C/C=C(\C#N)C(N)=O)N(C)C)sc2sc(/C(=C/C=C(\C#N)C(N)=O)N(C)C)c(-c3ccccc3)c12	299829587	WAYYYURDMSSCKV-WREAWEFVSA-N	556.717	4.614	50	1	KJGF	
N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])[C@]12C(=O)c1cccc3cccc2c13	653708734	JWBKBWHGJDRYAQ-WJOKGBTCSA-N	513.557	4.719	50	1	KJGF	
Cc1onc(-c2ccccc2)c1[C@@]1(CBr)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962650176	YKKXAYROCVYTHI-IZZNHLLZSA-N	506.400	4.935	50	1	KJGF	
Cc1ccc(S(=O)(=O)Oc2cccc(/C=C(\C#N)C(=O)Nc3nnc(-c4ccccc4)s3)c2)cc1	1911585579	FUDNVQIZQFZMBK-XSFVSMFZSA-N	502.577	4.827	50	1	KJGF	
CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@H](OC(=O)[C@]23CCCC[C@H]2CCC(=O)N3)C2(Cc3ccc(O)c(OC)c3)CCNCC2)OC(C)=O)CC[C@@H]1O	2356630010	XZGZLIZEALOUKY-TWNMWSGCSA-N	794.090	4.657	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4CC5=C[C@@H]6CC[C@@H]7C[C@H]8C[C@@H]9C[C@@]%10(CO)O[C@@H](O3)[C@H](O)[C@@](O)([C@H]%10O)[C@H]9[C@@]67C3=C8CNC(=C53)N4)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356847463	OWNKNJHMVPAMQC-PIMJZZJKSA-N	891.077	4.542	50	1	KJGF	
COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CCl)c3)nc(N)c2cc1OC	13782114	CFTWHHOECOTFCI-UHFFFAOYSA-N	500.043	4.737	50	1	KJGF	
CCOc1ccc2c(=O)cc([C@H](C)Br)oc2c1COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C	169329482	GKXJWAIHYXCSCV-XKWDIYCSSA-N	507.377	4.813	50	1	KJGF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(NC(=O)CBr)c2c1	587620089	XAGBUCKWRJJNFX-UHFFFAOYSA-N	559.398	4.886	50	1	KJGF	
N#C/C(=C\c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)C(=O)Nc1nnc(-c2cccs2)s1	1911570684	KHGQLYOWNOMLQE-RVDMUPIBSA-N	511.585	4.752	50	1	KJGF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](N)CCCCCCC(Cl)Cl)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)O	2356781029	HMHRNIZGBIMILY-IDBZBRTCSA-N	806.829	4.663	50	1	KJGF	
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/C=C/CC1)O[C@@](OC(=O)NCCBr)([C@@H]1CSC(=O)N1)C2	29041949	ZPHSMQHQJGJQEQ-HYVQWIGHSA-N	571.534	4.988	50	1	KJGF	
Cc1nn(-c2ccccc2)c2c1[C@]1(C(=O)N(CCCCCCBr)c3ccccc31)C(C#N)=C(N)O2	98081988	CLCSBLVRORNEHN-HHHXNRCGSA-N	532.442	4.855	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O	195771636	UDGSGDOQYSIASD-OLRBHWFLSA-N	665.958	4.581	50	1	KJGF	
C=C1[C@@H](OC)CC=C[C@@H](O[C@@H]2O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]2O)CC(=O)O[C@@H](/C=C(/C)C/C=C\C)CC=CC=CC[C@H](C)[C@@H]1OO	255262249	RFCKHGOUNFHNRF-YIDOXUIJSA-N	636.779	4.570	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=C5CC[C@@H]6CC[C@@H]7C[C@H]8C[C@@H]9C[C@@]%10(CO)O[C@@H](O3)[C@H](O)[C@@](O)([C@@H]%10O)[C@H]9[C@@]67C5=C8CN4)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356875997	ZGVRDIUPHPDYGX-RRSAESAPSA-N	881.082	4.624	50	1	KJGF	
CNCOc1c2cc(c3c1OC[C@H]([C@H]1CSSC[C@@H](C(C)C)NC4=N[C@H]1CCN4)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	150348395	CVSOQJQVNDHHBN-DFWWJRSYSA-N	737.001	4.644	50	1	KJGF	biogenic,in-vitro
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1	962940029	CTSTZGQEJYITID-UQBPGWFLSA-N	516.505	4.905	50	1	KJGF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3OC(=O)CCCC[C@@H]1CCSS1	1857565223	DCSZHNSMROESFX-XLDKKZGQSA-N	592.776	4.874	50	1	KJGF	
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(OC(=O)c1ccoc1)C(=O)CCl	58482465	NWYQZMMKNLPECF-LRKYTZNUSA-N	504.982	4.600	50	1	KJGF	
CCC(=O)NNC(=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1	58506380	PHTJEQSCAJTFSL-UHFFFAOYSA-N	570.241	4.749	50	1	KJGF	
COc1ccc(N/C(C#N)=C2/C(=O)c3ccccc3[C@]23c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cn1	962626503	JTHBXDGYUBJEQS-NSHXNEARSA-N	594.624	4.869	50	1	KJGF	
N#C/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1	1772617836	NBEKUGPYIHFGOY-PWLQFARKSA-N	512.566	4.630	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CC)CN3C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356310979	YYFWDXQJULWZLS-JYAAWAHKSA-N	704.891	4.927	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1	2356589079	RYWVRHIIKGLINK-XKEYYSAWSA-N	625.674	4.923	50	1	KJGF	
COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)n(CCCCCCBr)c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1	27559157	XDEJQYWUCXPKMA-CWGYSGFQSA-N	671.486	4.595	50	1	KJGF	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NC(=O)CCCCCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	150542334	JPIBBFPVMNAQEN-OEVXNTLLSA-N	866.018	4.639	50	1	KJGF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](Br)CBr)OCc1ccccc1	164016877	HTNZUTXRVLYPRN-CCDWMCETSA-N	632.349	4.911	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC(=CCN4)[C@]4(CCC5(CCCC5)C4)[C@@H]4C=C[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356824121	GSMIIBAWJNIJAS-OEEBLJSESA-N	869.071	4.934	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H]([C@@H]1CSSC[C@@H](C(C)C)NC4=NCC[C@H]1N4)C3)CC[C@@H](O)CC(=O)CC2	2356402996	XBVRUEWCPKGCMX-XIZFYQNFSA-N	693.932	4.794	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCCC1)C3	2356777797	DLKOYKDVFMQAEX-OGEYCNQQSA-N	685.770	4.831	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNC1=CC(=CCN1)[C@]1(CCC2(CCCC2)C1)C[C@]1(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]1O	2356832361	IAOTVMDUWJUZOK-JDUXAFCCSA-N	903.129	4.909	50	1	KJGF	
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(S(=O)(=O)C(F)(F)[C@@H](F)Br)cc1Br	103169058	SBZXFCDXGXXFJZ-CQSZACIVSA-N	580.123	4.746	50	1	KJGF	
CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2nncc2CCCCl)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N	195759229	ZFFMWZCVLWVLCZ-OOICKAIWSA-N	609.338	4.658	50	1	KJGF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1)[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O	299827811	IAUWSBKUTRELGG-XYLFPBGASA-N	692.677	4.804	50	1	KJGF	
O=C(N/N=C/c1cccs1)c1nn(-c2ccc(Cl)cc2)c(=O)c2c1cnn2-c1ccc(Cl)cc1	1772652912	FJGPRCUAAOFYQD-RPPGKUMJSA-N	509.378	4.704	50	1	KJGF	
CC(C)c1ccc(C/C(=N\O)C(=O)NCCSSCCNC(=O)/C(Cc2ccc(C(C)C)cc2)=N/O)cc1	1857598201	WEIJOFSUBZRXGT-YESHOFFLSA-N	558.770	4.993	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@@H]([C@@](O)(CCCCO)C2CCN(CCCOC)CC2)O3)O1	2356370444	QQLLDYXEUNFRHR-FUABKEQMSA-N	931.089	4.526	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]23[C@H](C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H](CCO)CC[C@]13O)CCC=C(C)C	2356458108	HNSVVUJIJHNZDR-GVEPQBHGSA-N	555.800	4.950	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(CCCN2C(=O)c3ccccc3C2=O)N1	587672591	GMABMAOGRGVPQG-MCMMXHMISA-N	524.228	4.789	50	1	KJGF	
BrC[C@@]1(c2cnc(Br)cn2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962630606	FGPNANXDFBKAHF-CVDCTZTESA-N	514.265	4.625	50	1	KJGF	
CC(C)OC(=O)c1ccc([C@]2(CBr)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1	962926991	OYZNBVGWWSZMHA-IGKIAQTJSA-N	540.410	4.987	50	1	KJGF	
CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=CC=CCC1)O[C@](OC(=O)NCCCl)([C@H]1CSC(=O)N1)C2	2356332383	CHHHDCFJTWVFPK-PKPXASJOSA-N	527.083	4.832	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCN[C]4C=C(C=CN4)[C@]4(CCC5(CCCC5)C4)C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356839955	WIUZILIMPXXKNV-MZQSRLCTSA-N	844.041	4.930	50	1	KJGF	
COC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[P@](=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@H]1N=[N+]=[N-]	299805726	XAEGJCGFOOMHCU-WXDNXUFOSA-N	706.832	4.824	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)([C@H](Br)[C@H](Br)c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587280990	NELRIMYZUXURGI-CJHCWADOSA-N	784.450	4.691	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]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-c1ccc(C(C)C)cc1	587284956	NGMNVRQMORCMHM-LYNNLTLXSA-N	706.188	4.561	50	1	KJGF	
O=C(CCl)NC[C@@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587323713	SMGRTVFBQNEFQF-VWNXMTODSA-N	518.766	4.903	50	1	KJGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)([C@@]1(O)[C@@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]31C)O2	587383659	UWFAPTPBPUBMJO-WHCKSBCYSA-N	558.090	4.868	50	1	KJGF	
COc1cc2cc(c1O)CN1C[C@@](CC3=CCNC(N)=C3)(CCNC(=N)NCSSCCCCC[C@H]3CC[C@@](OC(C)=O)(CC2)C[C@@H]3O)CC1=O	2356865651	VKYWFDSVNLKTJM-WTRXFXSOSA-N	745.025	4.652	50	1	KJGF	
COc1cc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC	14953159	JYTGRKGSBZXXDK-UHFFFAOYSA-N	520.630	4.573	50	1	KJGF	
CC(C)=CCc1c2c(c(O)c3c1O[C@@]14C(=C[C@H]5C[C@@H]1C(C)(C)O[C@]4(C/C=C(\C)C=O)C5=O)C3=O)C[C@@H](C(C)(C)O)O2	197878996	QOSIIPFIQGNGLK-RRQNITBASA-N	562.659	4.517	50	1	KJGF	
CS(=O)(=O)c1ccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587359728	ILCUEVNSHBKPGZ-JTHBVZDNSA-N	505.361	4.584	50	1	KJGF	
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@@]31Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)C4(C)C	587361568	VUKPWGCVXCCHKS-ZSMQJLJQSA-N	574.645	4.866	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@](CCNC)(CCOC)Cc2cccc(c2)C1	2356360262	BVCLWNSJCAGOGM-UWYZOKGOSA-N	860.190	4.896	50	1	KJGF	
CNC[C@H](CCO)[C@]12O[C@@H]1CCc1cc(N)nc(c1)-c1cc(CN3C=C4N=CC=C4C3)[nH]c(=N)c1CSSCC[C@]1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3C[C@H]1OC2=O	2356872061	YOJGKNMCYAVOEE-OUIWOQDMSA-N	868.051	4.805	50	1	KJGF	
COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3ccc(S(C)(=O)=O)cc43)[nH]c2c(OC)c1OC	49723139	YHSMOBOHRHLNCV-CQSZACIVSA-N	574.011	4.641	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@@H](C4)[C@@H]1CNC(=N)N[C@H](C(C)C)CSS[C@@H]1CC[C@@H](C3)[C@@H](O)CC(=O)CC2	2356352196	OUHLPCWSTKODIP-YXJZLPIYSA-N	693.932	4.989	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(C)O)CCC=C(C)C	2356353846	CXENLOXFSCDORT-JZVHMONDSA-N	516.719	4.944	50	1	KJGF	
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(OC(=O)CCCCl)C(=O)CCl	299804792	WSYKJUKCBHJGNH-HRPNYCIHSA-N	515.449	4.712	50	1	KJGF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)[C@@H]1[C@H]3C(=O)[C@H](Br)[C@@H]4[C@H]3C[C@@H]1[C@H]4[C@H]2Br	587498002	NKZPBQWDBUOZQN-XBWOKWKRSA-N	506.234	4.507	50	1	KJGF	
CC(=O)O[C@@H]1CCc2cc(c(O)c(OC3CCCC3)c2)CN2C[C@@H](CC2=O)[C@H](CCNC(=N)N)CNC(=N)NCSSCCCCCC[C@H](O)C1	2356529907	VZXYTVMJBQRUIM-HXVFWDGUSA-N	750.045	4.584	50	1	KJGF	
COC(=O)c1cc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O	587324499	ZTCORJFCLNBJSH-QPPBQGQZSA-N	501.304	4.673	50	1	KJGF	
CS(=O)(=O)N1CCCc2cc([C@@]3(CCl)NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)ccc21	962959946	RAWBPPMRGAVFKH-XMMPIXPASA-N	529.024	4.551	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CBr)c1ccc(Br)cc1F	963136342	FFGWRBURXKYUPO-KUHUBIRLSA-N	550.244	4.930	50	1	KJGF	
CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(CCl)c3ccc(CC(=O)O)s3)nc(Cl)nc21	963927803	FSMKXBQVPNENLP-DEOSSOPVSA-N	532.453	5.000	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4NC5=C6C(=CCN5)[C@@]5(CCC[C@@H]5c5cccc4c56)C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356853664	RIFIRLZGYCJCHE-YFOHJJGXSA-N	863.023	4.887	50	1	KJGF	
C/C(=N/NC(=O)COc1c(Br)cc(Br)c2cccnc12)c1ccc([N+](=O)[O-])cc1	96910074	OVEIIZVWNBCJDY-KSEXSDGBSA-N	522.153	4.587	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)C[C@]1(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]1O	2356640508	FOVYGIQCWNASMN-GUOKMIIPSA-N	847.021	4.537	50	1	KJGF	
O=C(Cc1ccccc1)O[C@H]1CCC[C@H]2C[C@@H]3C(=O)N4[C@@H]5C(=COC=C[C@H]5OC(=O)Cc5ccccc5)C[C@]45SS[N@@+]3(C5=O)[C@H]21	2356826477	HXOOOADLZZZVBR-ZNUIVTOTSA-N	645.779	4.628	50	1	KJGF	
COc1ccc(C(O)(c2ccc(OC)c(OC)c2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1OC	49774627	MVYBTKBQHTXWBA-UHFFFAOYSA-N	552.580	4.776	50	1	KJGF	
CC(C)(C)OC(=O)N[C@@H](C(=O)[C@H](N)Cc1ccc2ccccc2c1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1	101167868	KDKJRUFSFDTOER-IUYIMYKQSA-N	516.554	4.573	50	1	KJGF	
CC(C)(C)OC(=O)N[C@@H](C(=O)[C@H](N)Cc1ccc(OCc2ccccc2)cc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1	101493480	WCENIQUWWYMLBZ-MMXIUHNESA-N	572.618	4.999	50	1	KJGF	
Cc1cn([C@@H]2C=C[C@H](CNC(=O)C[C@@]3(C)C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CN3C(=O)OC(C)(C)C)O2)c(O)nc1=O	253637164	ZMBRGGTYWZWNBP-PZIDYKAASA-N	702.925	4.562	50	1	KJGF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](Br)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[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	587283142	QYLLTTSRLIWWBB-PAHTVEPMSA-N	781.693	4.540	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1ccccc1)[C@H](Cl)C(=O)Nc1ccc(Cl)cc1	961948069	GCJFBNIYJCTARQ-KVOHOPFUSA-N	659.570	4.521	50	1	KJGF	
Cc1ccc(C(=O)[C@H](Br)[C@]2(c3ccc(C)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1	963548947	IDAKCOBPNKUFII-IDNYDCHQSA-N	508.412	4.806	50	1	KJGF	
CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@H](OC(=O)[C@]23CCCC[C@H]2CCC(=O)N3)C2(Cc3ccc(O)c4c3CCCO4)CCNCC2)OC(C)=O)CC[C@@H]1O	2356544116	DCRUZKQQPJEXOA-JCEAWATOSA-N	820.128	4.974	50	1	KJGF	
COC[C@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(C=CC[C@@H]2O[C@]3(C[C@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=C(C)C(C)=CC=CC(C)=CC#N)OC)[C@@H](O)C3(C)C)co1)N(C)C	2356549533	FRXOVDDVHJLWBQ-BQFBSKKNSA-N	929.206	4.572	50	1	KJGF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@]56C[C@@]7(C[C@@H]8COC[C@](CCCO)(CSSCO4)[C@@H]85)CC4(CCCC4)C[C@@H]7NN6)[C@@H](O)[C@@H]3O)c2c1O	2356688882	PQHNDBMBVNDSHO-MJVXXMOHSA-N	889.099	4.537	50	1	KJGF	
CN[C@H]1[C@@H](O)[C@H]2C=C[C@H]1SSC[C@](C)(O)CC[C@@H]([C@H](C[C@H](OC(=O)[C@]13CCCC[C@@H]1CCC(=O)N3)C1(Cc3ccc(O)c(OC)c3)CCNCC1)OC(C)=O)C2	2356748820	TZXMBCFYGWMMLU-OBKYGGFPSA-N	818.112	4.822	50	1	KJGF	
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](Br)c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283378	RVYFYSBBNFALKR-PIGCRQIDSA-N	725.972	4.581	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1NC(=O)c1nnc(O)c2ccccc12	587546843	YCPUATWJPLGNQD-HLADLETHSA-N	570.989	4.939	50	1	KJGF	
CCOC(=O)c1c(NC(=O)CCl)oc(C)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587687095	YSILWOOWQWUIPX-UZJPJQLHSA-N	501.780	4.641	50	1	KJGF	
COc1ccc([C@@]2(CBr)c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)cn1	963915695	OQSNSUADYFIDCU-DEOSSOPVSA-N	543.853	4.871	50	1	KJGF	
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccc(I)cc3)ccc21	1857757394	PYJINMPCFFAKJA-MHZLTWQESA-N	587.433	4.621	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	149451857	JVLRCXYMHHEMSN-ACSPXDACSA-N	523.572	4.858	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSS[C@H](CCCO)[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@H](CO)[C@H](O)[C@@](O)(C[C@@]41C2)[C@H]5O)NC3	2356811693	BQBCZLMMHNWFOL-MANSOXRFSA-N	957.177	4.724	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C[C@H]([C@@H]3CNC(=O)C34CCCC4)C1)O2	2356818824	DWUPVBBRUFWXJX-ZDIGBXRZSA-N	920.025	4.812	50	1	KJGF	
NC1=C2CSSC[C@H](CO)[C@H](O)[C@H](Oc3cc4c(cc3O)CCC3=C[C@@H]5C#C[C@H](CCO)CCCC[C@H](O)[C@@H]5[C@H](O)C[C@H]34)C[C@@H](Cc3ccc[nH]3)C2=CCN1	2356850330	PPLGOJCIHCONAE-GABMMDGGSA-N	792.077	4.671	50	1	KJGF	
CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@]2(CSSCNc2cc(ccn2)[C@@]2(CCC3(CCCC3)C2)C[C@@]2(O)[C@@H](O)[C@H](O4)O[C@H](CO)[C@H]2O)C(O)=C1	150344750	GGJRUOPQENRKFV-FBRUGOAKSA-N	736.909	4.851	50	1	KJGF	biogenic,in-vitro
C=C(C)[C@H](Cl)COc1ccc(C[C@@H]2NC(=O)c3nc(oc3C)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)c3coc(n3)[C@@H]3CCCN3C2=O)cc1	162479941	LYBGOXOXOHEVGK-WDBHCXKHSA-N	889.451	4.555	50	1	KJGF	
CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@@H](C)[C@H](CC[C@H](C)[C@]1(C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N31)O2)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C	963204305	LRXDIOIWFHFTIF-UCMUIUAKSA-N	983.210	4.593	50	1	KJGF	
C=C(/C=C/C=C(/COCCO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	85544500	NLQJXHCOZNLZJD-NZXNPHKRSA-N	573.815	4.576	50	1	KJGF	biogenic,in-vitro
COc1cc2c(cc1OC)[C@@](CCl)(C(C#N)=C1N(C)c3ccccc3N1C)N(C(=O)c1ccccc1N)CC2	963156125	OGQODCKWWVEQIP-PMERELPUSA-N	544.055	4.740	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CCC[C@@H]2CNCC[C@H]21)C3	2356362388	CIOLYMLDEWYIHP-LOLARQPASA-N	696.797	4.812	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSS[C@H](CCCO)[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@H]2O[C@@]3(CO)C=C[C@@H]1[C@@](O)([C@H]2O)[C@H]3O	2356810849	BCBAQDDZGTVMEF-ZAMZNGMISA-N	955.161	4.500	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@H]2OCSSC[C@H]1c1cc[nH]c1	2356863218	UQAVWXCPMLCAJC-TYXXNKAISA-N	859.976	4.658	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OC(=O)CCC(=O)Oc3ccc4c(c3)[C@H]3CN(C(=O)C5CCCCC5)CC(=O)N3CC4)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	82155180	CYUVPUVEHFIRLS-WIXGEQHDSA-N	694.822	4.972	50	1	KJGF	
COc1cc(CNC(=O)CCNNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)Cc2cccc(Oc3ccccc3)c2)cc(OC)c1OC	150613309	KICPNJANGVSLJV-PMERELPUSA-N	721.852	4.554	50	1	KJGF	
Cc1ccc(/C=C(\C#N)c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc1	587188782	WQBNQFQZIBSBJB-CPNJWEJPSA-N	501.529	4.858	50	1	KJGF	
COc1ccc(N/C(C#N)=C2\C(=O)c3ccccc3[C@]23c2cccc(F)c2CCN3[C@@H]2CCSC2)cn1	962701763	LNDABMXLXYORRK-MMKBWNTESA-N	512.610	4.923	50	1	KJGF	
CCc1[nH]nc2c1[C@@](c1cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2	1772632021	VUZXGRFDLHBDHA-XMMPIXPASA-N	565.643	4.998	50	1	KJGF	
C[C@@H]1N[C@H](C(=O)NNC(=O)CCCCCNc2ccnc3cc(Cl)ccc23)Cc2c1[nH]c1ccccc21	1911577189	KJHQDEGOMBHQJZ-GKVSMKOHSA-N	519.049	4.765	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	2356778145	NLQJXHCOZNLZJD-PAISCNLLSA-N	573.815	4.576	50	1	KJGF	
Cn1cncc1CN(CC(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1)Cc1ccc(C#N)cc1	13489030	HPWFMVCDEHCXQQ-UHFFFAOYSA-N	500.606	4.657	50	1	KJGF	
CCOC(=O)c1c(NC(=O)CCl)oc(C)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587682252	BZANLFAUEATYNV-CWKPULSASA-N	501.780	4.641	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(O)n3-c3ccnc(Br)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	587940903	QFVSSWALVXXGLC-RWYCTTATSA-N	521.408	4.927	50	1	KJGF	
C[C@H](Br)[C@@]1(c2ccc(OCC(=O)O)cc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962956754	MGIOVCSXJZHHNG-WNSKOXEYSA-N	528.365	4.847	50	1	KJGF	
O=Cc1cc([C@H]2c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc(B(O)O)c1F	963086955	JYJGHNTZBGMEAI-TWJUONSBSA-N	585.440	4.711	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSS[C@H](CCO)c3cc(O)c(O[C@@H]4CCC5(CCCC5)C4)cc3CC[C@H](OCO)C[C@H]2O)cc(OCO)c1O	2356375142	SCBLCDLJILPHEV-GZRZTBQOSA-N	724.935	4.984	50	1	KJGF	
COC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(Br)C1=O	43278590	CYYYQAMVGBIIMS-FQEVSTJZSA-N	616.380	4.724	50	1	KJGF	
COc1cccc([C@]2(CBr)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c1F	962931640	XPGCKHDEFXAVHA-RDPSFJRHSA-N	502.336	4.570	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC5=C(CN4)[C@H]4C[C@@H]6[C@@H]7CC[C@@]8(O3)O[C@@]7(CO)[C@H](O)[C@@](O)([C@@H]8O)[C@H]6[C@]53CCC[C@@H]3C4)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356811038	BDNMCGRWYJHKLI-SPOPPMGLSA-N	881.082	4.624	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(/C)C2	169361584	ZLUUPZXOPGORNG-YPKAFJGWSA-N	784.394	4.916	50	1	KJGF	
C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@@H]%11C[C@@H]%10O[C@@H]9C[C@@H](C)[C@@H]8O[C@@H]7C[C@@H]6O[C@]5(C)C[C@@H]5O[C@@H]5[C@@H]4O[C@H]3C[C@H]2O1	261187558	XXPMBLWPRXRSBN-CFMDWAGJSA-N	911.095	4.683	50	1	KJGF	
O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@](CBr)(c2ccc(C(F)(F)F)cc2F)N1	962625916	DEGTXEXEBSCZLA-DYVFJYSZSA-N	516.207	4.981	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)C[C@@H]1C=C(CN[C@@H](C)CCOC)CCC1	2356366861	RNTHYRRWJDWFBY-YZMQTWOYSA-N	656.949	4.945	50	1	KJGF	
CO[C@H]1[C@@]2(C)OC(=O)N[C@H]2[C@@H](C)O[C@@]1(C)O[C@H]1C[C@]2(O)CC(=O)O[C@@H](C=CC=CC#C[C@@H]3C[C@@H]3Cl)CC(C)=C[C@@H](OC)[C@@H](C)[C@H](O2)[C@H]1C	2356805154	VESKTIXSLFFNTG-GNCNZQMUSA-N	692.246	4.548	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSSC[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@H](CO)[C@H](O)[C@@](O)(C[C@@]41C2)[C@@H]5O)NC3	2356822336	FUIDUZYOZKUADS-RXSXTSEPSA-N	899.097	4.583	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@]2(C)C(=O)O[C@H]1C3	2356871627	YCRLHIVWPTUFAE-BIJMZZRKSA-N	784.961	4.885	50	1	KJGF	
N#C/C(C(=O)N1N=C(O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)=C1\SCCN1c1ccccc1	49048633	BJFVPJOITLVOJD-UWYOEWTESA-N	518.598	4.739	50	1	KJGF	
C=C(C(=O)[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)/C(=N\NC(N)=O)C=C[C@@]45C[C@@]35CC[C@]12C)[C@@H](C)CO	254129141	CZOZXWZDHZGRBK-JGBWWLIUSA-N	625.807	4.699	50	1	KJGF	
CC1(/C=C(/C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)COC1	261079561	BMFRDFRBBMJVMK-QRRJMBGHSA-N	553.598	4.657	50	1	KJGF	
C[C@@]1(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331329	JFILAYWFUHEOPO-IAPPQJPRSA-N	526.967	4.832	50	1	KJGF	
N#CC1=C(N)OC2=C(OC(CO)=C[C@]23N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)[C@@H]1c1cccc(C(F)(F)F)c1	962923086	UVEMYENYLKIADY-ADRXYBOHSA-N	619.552	4.623	50	1	KJGF	
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccccc3Br)ccc21	1857638960	KDZRPPOZLQJESQ-MHZLTWQESA-N	540.433	4.779	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4CCC[C@@]5(C[C@@H](CCN5)Oc5cc(c(C(O)O)cc5O)C[C@@H]41)[C@H]1CC[C@@H](CN1)SSCC1(CCCCC1)NC(=N)N[C@H]2C=CC[C@@H]3O	2356365058	DOGPNJBXROEFFD-IHKQZBIESA-N	882.203	4.692	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1	587840707	MPRQQOVZXVWIMN-OYHNWAKOSA-N	560.327	4.936	50	1	KJGF	
Cc1cccc2c1[C@](CBr)(c1cnc(Cl)nc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963853973	KWMLJZXBRRYFFQ-ZHRRBRCNSA-N	510.816	4.713	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CCC[C@H]2CN(CCCOC)CC[C@@H]21)C3	2356369741	HQIOAQBBPNPRPH-OZJOGUBPSA-N	798.930	4.779	50	1	KJGF	
C=CCOC(=O)N(C)C[C@@H]1Oc2ccc(N)cc2C(=O)N([C@H](C)CO[Si](C)(C)C(C)(C)C)C[C@H]1C	200345665	GIDJTEVOIWHKDF-PWHSHALESA-N	505.732	4.773	50	3	KJGF	
COC(=O)c1cc2c3c(cc(N(C)C)c2[nH]1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)C[C@@H]3CCl	1861420	MAMMFIUMKJUAKQ-AWEZNQCLSA-N	541.004	4.510	50	1	KJGF	
Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@@H](Cl)[C@@H]4c4ccc(Cl)cc4)c[nH]c3c12	103211597	OQKKTPDHHBUSOD-ICSRJNTNSA-N	501.757	4.527	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(\C)C2	169361586	ZLUUPZXOPGORNG-KVMMQWNGSA-N	784.394	4.916	50	1	KJGF	
Cc1cc(=O)oc2cc(OCCn3cc(CCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)nn3)ccc12	1857759147	JOMVGWURUMXOLV-JOFFVHFSSA-N	581.666	4.539	50	1	KJGF	
CC(=O)O[C@@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@](Cc3cc[nH]c(=N)c3)(CCNC(=N)NCSSCCCCCC[C@H](O)C1)CC2=O	2356293450	HLHGISDNONUUSK-NPYCNQADSA-N	743.009	4.909	50	1	KJGF	
CCc1ccccc1C=CC[C@H](C)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@]2(C=O)OCSSC[C@@H]1C1=CCN=C1	2356862761	UNEDSHZZCUNIEF-XKDAXCEBSA-N	874.023	4.815	50	1	KJGF	
CC[C@@H]1C2=NC(=CC3=NC(=CC4=NC(=C5C(=O)OC(=O)C6=C(C)C(=C2)N=C65)[C@H](CCC(=O)OC)[C@H]4C)C(C)=C3C(C)=O)[C@H]1C	2356873556	ZFSDATQRHLMLOS-IDENBPMYSA-N	594.668	4.897	50	1	KJGF	
CC(=O)O[C@H]1C[C@H](Br)C(C)(C)O[C@@]1(C)[C@H]1C[C@@H](Br)[C@](C)(Cl)C[C@H]1OC(C)=O	138461927	OMBBHMVIDWGJKW-RLGLUPQYSA-N	532.697	4.742	50	1	KJGF	
N#CC1=C(N)OC2=C(OC(CO)=C[C@]23N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)[C@@H]1c1cccc2ccccc12	962929145	RQLOOTQCIBLWGH-CMKKOEAFSA-N	601.615	4.758	50	1	KJGF	
COc1ccc2c(c1OC)[C@](CBr)(c1ccc3c(c1)OCCCO3)N(C(=O)c1ccccc1N)CC2	963145166	WRWYKJURQJGXJB-NDEPHWFRSA-N	553.453	4.784	50	1	KJGF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCNC=C3C(=O)C[C@H](Cl)C3=O)cc1Br)[C@H]2O	2356399547	YNMCLVMISHJRBL-UYDITSSVSA-N	875.587	4.615	50	1	KJGF	
CCCOc1c(C(=O)N/N=C/c2ccc(N(C)C)cc2)sc(C(=O)N/N=C/c2ccc(N(C)C)cc2)c1OCCC	49744800	UEVNPKGUVNTJCT-GKTLAHRSSA-N	578.739	4.986	50	1	KJGF	
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(OC(=O)CCC(=O)OC(C)(C)C)C(=O)CCl	253632710	ATRIUXCDTABZSH-WHMIGAQKSA-N	567.094	4.815	50	1	KJGF	
NNC(=O)c1ccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)nc2c1	586943847	AMFJSDBIGQSCRP-UHFFFAOYSA-N	548.024	4.758	50	1	KJGF	
CNCC[C@]12O[C@@H]1CCc1cc(N)nc(c1)-c1cc[nH]c(=N)c1CSSCC[C@@]1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3C[C@@H]1OC2=O	2356307580	DNZBRFDQRJQSAD-UNZLYDFVSA-N	705.859	4.529	50	1	KJGF	
C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C(=O)[C@H](Br)[C@H]4C[C@@H](C(=O)O)CC[C@]4(C)[C@H]3C[C@@H](C(=O)O)[C@]12C	2356812038	BHRXAICFKZIDHZ-KPZZRIGRSA-N	541.479	4.710	50	1	KJGF	
CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc(Cl)cc(C(=O)NN)n3)c(=O)c3ccccc23)c(O)c1	587662631	OWFSSGYVZZJPSK-UHFFFAOYSA-N	563.058	4.516	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(CCl)C(C)(C)N1C(=O)c2ccccc2C1=O	963066704	QAUMQASQNQAKER-BVXAZASISA-N	596.080	4.674	50	1	KJGF	
CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3cc4oc(-c5ccc(OC)cc5OC)cc(=O)c4c(O)c32)c2cc(Br)ccc21	1857579458	OJIWWGYPYGUNSG-PMERELPUSA-N	616.424	4.684	50	1	KJGF	
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN3CCCC[C@@H]3CCl)ccc(NCCN3CCCC[C@H]3CCl)c21	43532670	APJXCLQLWZEDNJ-BGYRXZFFSA-N	589.564	4.884	50	1	KJGF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)CCSSC)C3=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)C3(C)C)c1	169359141	PQNIQMKEJLHFNU-VVVVHHPLSA-N	980.161	4.823	50	1	KJGF	
CC(C)(C)OC(=O)N[C@@H]1CC[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)[C@@H](Br)C1	587545327	QWSBTVXTNSDLTM-WTHGULFGSA-N	504.377	4.933	50	1	KJGF	
CCC[C@]1(CBr)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962970471	QFSBZDMSSXFFJX-SFRPUUMRSA-N	550.833	4.689	50	1	KJGF	
CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/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)[C@@H](C)[C@@H]2OC(=O)O[C@]21C	1857627244	KUEWHBYAVGDJRA-QOIWKQNUSA-N	963.176	4.561	50	1	KJGF	
CC(C)(O)[C@@H]1Cc2c(c3c4oc(cc(=O)c4c2OC2CCCC2)[C@H](O)C2(CCCC2)[C@H](NC(=N)N)CSSC3)O1	2356297635	XBOKALLORGOMGP-SWYRRKHMSA-N	589.780	4.529	50	1	KJGF	
C=CCOc1cc(O)c2c(c1CC=C(C)C)[C@H](NN)c1c(CC=C(C)C)c(C)c(OOOO)c(O)c1C2=O	2356675957	ISOQVZHSZBVJFH-RUZDIDTESA-N	526.586	4.801	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC5=C(CN4)[C@H]4C[C@@H]6[C@@H]7CC[C@@]8(O3)O[C@@]7(CO)[C@H](O)[C@@](O)([C@@H]8O)[C@H]6[C@]53CCC[C@@H]3C4)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356811039	BDNMCGRWYJHKLI-VJDOZKLXSA-N	881.082	4.624	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)[C@H](CO)C=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)CC3=C(C=C(N)NC3)[C@H]2[C@@]12Cc1cc3cc(C4(CCO)CCCCC4)c(=O)oc3cc1O2	2356872283	YRBBVKXMNSDNDU-UZYQWVCSSA-N	955.209	4.642	50	1	KJGF	
CC(C)(O)/C=C/C[C@@](C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@H]([C@]3(C)CC[C@H]([C@](C)(O)C/C=C/C(C)(C)OO)O3)O2)O1	44358585	QLFRXAKUUDRERJ-QICCULDKSA-N	540.738	4.843	50	1	KJGF	
Cc1cn([C@H]2C[C@H](Br)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O	137656222	QMELSZUTQFHGEW-JIMJEQGWSA-N	547.449	4.905	50	1	KJGF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCNNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)Cc1cccc(Oc2ccccc2)c1	150613362	SEKANIRHJTWLTM-ZPGRZCPFSA-N	737.854	4.514	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356293875	LOVLGSSBPWPWCI-CUSKRGIHSA-N	688.872	4.640	50	1	KJGF	
NC(=O)[C@@H]1Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@]4(C=O)OCSSC[C@H](C5=CCN=C5)[C@H]([C@H]5CC#CCC[C@H]6C=CC(=CC5)c5ccccc56)CNC[C@]34O)ccc2C(=O)C1=C1C=CC(O)=C[CH-]1	2356815962	CXEXSENIUUJRTO-SJBVLSLYSA-N	961.104	4.979	50	1	KJGF	
C=C1CC[C@H](Cl)C(C)(C)[C@@H]1C[C@]12OC(C)(C)[C@H](Cl)C[C@]1(Cl)C(=O)C1=C(C2=O)C(=NN)C(=O)C(C)=C1O	2356822174	FSWWZLWOHOFBKI-MQLHYCCFSA-N	557.902	4.677	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@@H]1O)Cc1ccc(Br)cc1)C(C)(C)C	84653067	CQXJTSYFQUPNEK-GNROZAPDSA-N	721.693	4.534	50	1	KJGF	
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#Cc3nccn3COCC[Si](C)(C)C)CC[C@@H]12	195402312	UVFKFFVVVCRJTN-QZFRTWIZSA-N	526.713	4.968	50	1	KJGF	
N#C[C@H](C(=O)NCc1ccc(Cl)cc1)[C@@]1(CCl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587324222	PIICUPOLQNYKHW-WHSBFGAESA-N	513.352	4.977	50	1	KJGF	
C[C@@]12CCSS[C@]3(CCC[C@H](CO)C3)[C@]3(CCCC4=C5C[C@H]1C[C@H](CO)[C@H](CCCO)[C@]52CC4=O)CCNC(=N)N3	2356355921	IVXWNSULFVTSSR-STFBOKQPSA-N	605.911	4.802	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@H]2[C@@H]3Cc4c5cc(c(c4O[C@H]3O)OCNC3(CC#C[C@@H]2NC(=N)N1)CCCCC3)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@@H](O)CC5	2356769081	WFSQGLRSPWTTNS-VKIGPTAHSA-N	847.113	4.938	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]43	2356292354	PVPRJQUOQPBGJG-CEEXTCFRSA-N	770.974	4.872	50	1	KJGF	
CCCOc1c(C(=O)N/N=C(\C)c2nccs2)sc(C(=O)N/N=C(\C)c2nccs2)c1OCCC	49695588	QHGPBMRCQWIQNE-BKHCZYBLSA-N	534.689	4.547	50	1	KJGF	
COc1ccccc1C(=O)N(N(SN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-])C(=O)c1ccccc1)C(C)(C)C	103207751	IZPQIMOIEJDZSA-QVTSOHHYSA-N	612.112	4.970	50	1	KJGF	
COc1cccc2c3c(cnc12)CCN[C@@]31/C(=C(\C)NNC(=O)COc2ccc(Cl)cc2C)C(=O)c2ccccc21	963067980	PRJVVKHGQKSOKW-AFOHCANTSA-N	569.061	4.765	50	1	KJGF	
COc1ccc2c(c1OC)[C@](CCl)(c1cc3c(cc1Cl)NC(=O)CO3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963807081	IPPRTYQXOLRHHL-PMERELPUSA-N	594.451	4.919	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C[C@@]2(O)[C@H](O)[C@H](CO)O[C@@H](Oc3cccc4c3C(=O)[C@@]3(CSSCNc5cc1ccn5)C(O)=CC(Cc1cccc(CO)c1)=C[C@@H]3C4=O)[C@@H]2O	2356293001	YSBJTYPATXCZQI-SMXHFXQWSA-N	871.043	4.991	50	1	KJGF	
O[C@H](CNCCCCCCNCCSSCCNCCCCCCNC[C@@H](O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	28218436	FWKLIWSBAVTDDT-LOYHVIPDSA-N	678.962	4.772	50	1	KJGF	
Cc1ccc(/C=N/NC(=O)c2nnc3c4c(-c5ccccc5)c(-c5ccccc5)nnc4nn3c2C)s1	28378633	VOLWUTLGCYVUHG-RWPZCVJISA-N	504.579	4.844	50	1	KJGF	
N#CC1=C(N)OC2=C(C(=O)CC(CCCBr)(CCCBr)C2)[C@@]12C(=O)Nc1ccccc12	98082465	VUDAMNDHUVFYOI-QHCPKHFHSA-N	549.263	4.554	50	1	KJGF	
Cc1ccc(S(=O)(=O)NC2=C(C#N)[C@@H](c3ccc(Cl)cc3)c3sc(Nc4ccc(S(N)(=O)=O)cc4)nc3O2)cc1	102007318	YQVDFGAMRJKWJP-JOCHJYFZSA-N	614.130	4.734	50	1	KJGF	
COc1ccc(C[C@@H](N=O)C(=O)NCCSSCCNC(=O)[C@@H](Cc2ccc(OC)c(Br)c2)N=O)cc1Br	169727944	SJNVCDUNZIISJG-WOJBJXKFSA-N	692.452	4.898	50	1	KJGF	
CCOc1ccc([C@@]2(c3c(NC(=O)CCl)sc4c3CC[C@@H](C)C4)Oc3cc(O[C@@H]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	587318741	KANQYMKIQLACIL-SFKYCPJLSA-N	808.302	4.602	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H]1[C@H]3C(=O)[C@H](Br)[C@@H]4[C@H]3C[C@@H]1[C@H]4[C@H]2Br	587679152	FHYDHJIJZDAVFI-COFQRNLXSA-N	548.088	4.556	50	1	KJGF	
Cc1cccc2c1[C@@](CBr)(c1ccc(S(C)(=O)=O)cc1F)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963855796	UEJGOVCMACCNPS-CRICUBBOSA-N	570.477	4.813	50	1	KJGF	
CN[C@@H]1[C@H]2C=C[C@@H](C[C@H]([C@H](C[C@H](OC(=O)[C@]34CCCC[C@@H]3CCC(=O)N4)C3(Cc4ccc(O)c5c4C[C@H](CCO)CO5)CCNCC3)OC(C)=O)CC[C@@](C)(O)CSS2)[C@H]1O	2356349433	FHLURCLFOZKWEL-HFQKIWRFSA-N	888.203	4.747	50	1	KJGF	
C/C=C(\CCO)C(=O)O[C@]1(C)[C@@H](CO)C=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5cc(C6(CCO)CCCCC6)c(=O)oc5cc1O2)[C@@H]34	150345849	XZYLFEOHFGSYIP-DMZCKKJPSA-N	929.171	4.931	50	1	KJGF	biogenic,in-vitro
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(Cc2ccccc2)c1=O	195764122	GDUDOYNDZCGTDX-RQJGXFNESA-N	679.985	4.575	50	1	KJGF	
CCOC(=O)CCCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O	195813716	MCYWHNGDOZVYDQ-ICVCMZSPSA-N	732.058	4.650	50	1	KJGF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccccc3OC)[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]2OC(=O)O[C@]12C	653761934	ZVBIOTUAKGWELK-XTVLTKLDSA-N	993.202	4.570	50	1	KJGF	
O=C1CCc2cc([C@@]3(CBr)NCC4(CCOCC4)c4cc(C(F)(F)F)ccc43)ccc2N1	962963682	WQWXYHCFSKSRGC-HSZRJFAPSA-N	509.366	4.880	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C1=C(C=O)CCC[C@@H]1C[C@]2(C)O)CCC=C(C)C	2356364654	WDDSKNJLIPTUNI-SVVZHVSVSA-N	586.810	4.738	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(Br)cc1)C(C)(C)C	24942918	BUXZHPPMFKNUOP-LCNNHFSHSA-N	709.682	4.582	50	1	KJGF	in-vitro
N#Cc1cc(C(=O)N/N=C/c2ccc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c3ccccc23)ccc1O	27648129	HLSGRNJKJJOHAN-ALQBTCKLSA-N	552.034	4.792	50	1	KJGF	
COc1cc(C(=O)c2cc3cc(NC(=O)CI)ccc3s2)cc(OC)c1OC	103233935	IYUNJFUJFDDQEO-UHFFFAOYSA-N	511.337	4.532	50	1	KJGF	
CC[C@H](C)[C@@H](NC(=O)c1nc(-c2coc(C(CBr)(OC)OC)n2)oc1-c1ccccc1)C(=O)N[C@@H](C(=O)NCc1nc(-c2nc(C(N)=S)co2)co1)C(C)C	150561969	VQCQPFONDRSTKJ-AFWDCEBSSA-N	841.742	4.716	50	1	KJGF	
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)c3cccc(N=[N+]=[N-])c3)[C@H]3[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](OC(=O)CCl)C[C@H]1OC[C@]13OC(C)=O	169294903	OCBJZASNUXWNSN-LYOFYBKXSA-N	907.370	4.549	50	1	KJGF	
C[C@@H](NC(=O)OCc1ccccc1)[P@](=O)(O)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO[Si](C)(C)C(C)(C)C	195185634	UGAPKMWQSPMUTF-MJUUVYJYSA-N	606.693	4.561	50	1	KJGF	
CC1=C(CCCOC(=O)CCC(=O)O[C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)C(=O)C(C(C)C)=CC1=O	1857747596	JQOLRZBAQXHRCE-IINGPSMDSA-N	588.694	4.892	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@H](C)Cc2cccc(c2)C1	2356712861	QBDJDQDPODKORV-LXOLTXLBSA-N	714.988	4.883	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@@H]3CNC(=O)C3)C=C[C@H]1CNC1CCCCC1)O2	2356823297	GKZLIQWKQIKIRC-KYHJPIQSSA-N	977.121	4.790	50	1	KJGF	
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(S(=O)(=O)C(F)(F)[C@H](F)Br)cc1Br	103169062	SBZXFCDXGXXFJZ-AWEZNQCLSA-N	580.123	4.746	50	1	KJGF	
COc1cc2c(cc1OC)[C@]1(C(C#N)=COc3ccc(Br)cc31)N(C(=O)c1ccccc1N)CC2	963152957	JXEYQYLBRWPOMD-MHZLTWQESA-N	532.394	4.790	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](CCCl)(c1ccc(O)cc1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963796774	UNDYKHGNEDFCAN-GDLZYMKVSA-N	534.996	4.736	50	1	KJGF	
C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@@H](CNC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	85594580	QGEXEVVTIJIPQY-FSAJJSQSSA-N	746.952	4.735	50	1	KJGF	biogenic,in-vitro
CCN(CC)CCNc1nc(-c2ccc(NC(=O)N/N=C/c3ccc(O)cc3O)cc2)nc2ccsc12	299831351	DQBQKNODBCXJNA-LQKURTRISA-N	519.631	4.679	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4C[C@H]5CC[C@@H](NCCSSCC6(CCCCC6)NC(=N)N[C@@H]2C=CC[C@H]3O)[C@@]2(C5)C[C@@H](CCN2)Oc2cc(c(C(O)O)cc2O)C[C@H]41	2356371779	PYKOMPKZJVDHCT-MWYRMSSPSA-N	882.203	4.549	50	1	KJGF	
N#CC(CCSC(=S)N1CCN(C(=O)CCBr)CC1)(c1ccccc1)c1ccccc1	40566975	YQHDVTYLXQJOBN-UHFFFAOYSA-N	516.530	4.834	50	1	KJGF	
CN(C)CCOC(=O)C[C@@H](OP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)c1ccc([N+](=O)[O-])cc1	44118259	ZIGUFAYGDMCRJK-HXUWFJFHSA-N	610.303	4.815	50	1	KJGF	
CC1(C)O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]([C@H](O)[C@@H](CNC(=O)c2ccccc2)c2ccc3c(c2)OCO3)O1	170121653	HZWJSPQRTMLPAY-DTGGKOQTSA-N	543.733	4.832	50	1	KJGF	
Cc1cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	587605679	DQKZQTWLWVPONC-QCENPCRXSA-N	609.100	4.917	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]3(CCl)C3CCC3)c(O)c2C(=O)O1	962964448	FZKDFQKGXHNSQL-HBCAQSKKSA-N	518.393	4.533	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@@H]1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C	84671315	TYOCXMRHEWJQQB-RUOSMJMBSA-N	719.883	4.833	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)C1	618008398	ZQZVCZFZJWKZOW-QFIPXVFZSA-N	522.740	4.813	50	1	KJGF	
O=S(=O)(c1ccc([C@]2(CBr)NCCc3cc(-c4ccccc4)ccc32)cc1)N1CCCC1	962673088	ZOIWTIKENYMXSX-SANMLTNESA-N	511.485	4.922	50	1	KJGF	
Cc1ncccc1[C@]1(CBr)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C	963060189	CVABOQLZZDPLEX-ISJBWFOZSA-N	544.446	4.507	50	1	KJGF	
Cc1ccc([C@@H]2C(C#N)=C(NC(=O)CN3CCN(c4ccccc4)CC3)Oc3c2c(=O)oc2ccccc32)c(C)c1	1772633276	OMERDGJQDUMWSQ-GDLZYMKVSA-N	546.627	4.608	50	1	KJGF	
O=C(CS(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1cc(C(=O)O)c(Nc2ccc(I)cc2F)c(F)c1F	49867789	LIPBUDUJYLHQGE-HIUVJMHLSA-N	651.788	4.728	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OC(=O)CCC(=O)Oc3ccc4c(c3)[C@@H]3CN(C(=O)C5CCCCC5)CC(=O)N3CC4)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	82155178	CYUVPUVEHFIRLS-DRGYXCPZSA-N	694.822	4.972	50	1	KJGF	
COc1ccc([C@@H]2C(C#N)=C(/N=C/c3ccc(O)cc3)Oc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc32)cc1	84654475	YRZCIABNSDKBPY-QMBVZLLKSA-N	559.629	4.627	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CBr)(c2ccc(N=Nc4ccccc4)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282274	LCRONGLYXCUROY-ZWQRWEADSA-N	719.541	4.602	50	1	KJGF	
COc1ccc([C@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1OC	587673250	LSYZNVRAFWSYAM-GIPWTMENSA-N	503.206	4.787	50	1	KJGF	
O=C(O)c1cccc2c1CCN[C@]2(CBr)c1ccc(Br)cc1I	963123070	PFIDPMZXKRXLNR-KRWDZBQOSA-N	551.016	4.536	50	1	KJGF	
Nc1nc([C@]2(CCl)c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)cs1	963577750	DHAQGACOBQXZQC-DEOSSOPVSA-N	545.974	4.879	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)CCC=C(C)CN[C@H](C)CCOC	2356779545	AIYPVFMSFNMOFI-LGFKZNPSSA-N	630.911	4.554	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@H]3CNC(=O)C3)C=C[C@@H]1CNC1CCCCC1)O2	2356823295	GKZLIQWKQIKIRC-AODVZXORSA-N	977.121	4.790	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](C(C)C)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]2(C)C(=O)O[C@H]1C3	2356826605	HYFUTOKEILGMNK-WDPHSMKLSA-N	708.903	4.558	50	1	KJGF	
CC(=O)O[C@H]1C[C@@H](O)CC[C@@]23C#C[C@@H]4CCC[C@@]5(CNCCSSCC6(CCCCC6)NC(=N)N[C@@H]2C=CC[C@H]3O)C[C@H](CCN5)Oc2cc(c(CO)cc2O)C[C@H]14	150348796	AZGDSRUGPQJXHV-VBLSGLSSSA-N	840.166	4.670	50	1	KJGF	biogenic,in-vitro
N#CC(=C(c1ccc(OCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1	1772633566	AHKCVEHQWPIARR-UHFFFAOYSA-N	539.676	4.591	50	1	KJGF	
CCOC(=O)CCc1cc2ccoc2c2c1O[C@@]13C=C[C@H]4SSC5(CCCC5)[C@@H](CC[C@H](C)CCC[C@H](O)[C@@]4(O1)[C@@]1(O)C[C@@H]4C=C[C@H](O)[C@H](CO)[C@@H]4[C@@]3(O)[C@H]1O)NCCO2	2356359816	SXETYULRCHAYJJ-BFWVFUAASA-N	872.112	4.715	50	1	KJGF	
CC(C)C[C@@H](C(=O)NCC(=O)OCc1ccccc1)N(Cc1ccccc1)C(=O)C(CBr)CBr	84634691	STEFKCBKRBCSBM-QHCPKHFHSA-N	596.360	4.696	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@@H](Cl)[C@H]1c1cccc(Cl)c1	103199311	SIJFCEGUKDOVDI-FCHUYYIVSA-N	513.406	4.874	50	1	KJGF	
N#C[C@H](C(=O)NCc1ccccc1)[C@@]1(CCl)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963020601	QDXKQOASFSQTHA-OQYYAWADSA-N	575.452	4.863	50	1	KJGF	
CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(CSC#N)c3ccc(S(C)(=O)=O)cc3)nc(Cl)nc21	963928797	OPUYRMGZPDGRHH-SANMLTNESA-N	569.112	4.690	50	1	KJGF	
CC[C@@H]1C[C@H](NC[C@H](C)O)C[C@]12CC[C@H](Oc1cc3c(cc1O)[C@H](CCO)SSC[C@H](O)[C@H](Cc1cc(OC)c(O)c(OCO)c1)[C@@H](O)C[C@H](OCO)CC3)C2	2356698919	UXPFELRKTGGOCZ-LZDRLLFWSA-N	826.084	4.569	50	1	KJGF	
C[C@H](CCC(=O)N/N=C/c1ccccc1)[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	53146568	YECSLWGWOLOJSG-ODCCOFKTSA-N	510.719	4.514	50	1	KJGF	
CCOC(=O)C1(C(=O)OCC)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-]	150361992	PDAAULKUYIBHQE-OAHLLOKOSA-N	635.721	4.535	50	1	KJGF	
COc1cc2c3c(c1)O[C@](CBr)(c1ccccc1N1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O	587415626	VXMPSLUPBQXWCT-AFMDSPMNSA-N	504.336	4.534	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4CC5=C[C@@H]6CC[C@@H]7C[C@H]8C[C@@H]9C[C@@]%10(CO)O[C@@H](O3)[C@H](O)[C@@](O)([C@@H]%10O)[C@H]9[C@@]67C3=C8CNC(=C53)N4)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356847465	OWNKNJHMVPAMQC-RUCPIEGFSA-N	891.077	4.542	50	1	KJGF	
CC(C)c1ccc([C@@]2([C@@H](C)Cl)Oc3cc(O[C@@H]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)C)c1	587288052	YTNSNAJSUJRMNO-SGWCCFONSA-N	669.167	4.666	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(Cl)cc2)C1	618008675	WNQGPLXXJNDNCC-MDNUFGMLSA-N	540.195	4.627	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@H]3c3ccc(CCl)o3)c(O)c2C(=O)O1	962960813	BNBYTDCDLWUMFK-DNKSNICWSA-N	530.360	4.720	50	1	KJGF	
Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](Br)[C@@H](Br)C[C@@H]4C3=O)cc2)cc1C	169350490	RWNKZXIVQDDFMT-TUFLPTIASA-N	577.269	4.770	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]34c3ccccc3OC[C@H]4Br)c(O)c2C(=O)O1	962938037	UGSBQTORESWFFD-FISRPVFFSA-N	612.860	4.698	50	1	KJGF	
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCN=C=S)cc3)nc2n1C1CCCC1	1857594366	HXOSINVBDFCXIN-UHFFFAOYSA-N	519.675	4.995	50	1	KJGF	
O=C(COc1ccc(N2C(=O)CS[C@H]2c2ccccc2)c2cccnc12)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21	1911578826	QBIUPUMFDQCOFU-JNTMDJNJSA-N	620.735	4.703	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSSCc3cc(O)c(OC4CCCCC4)cc3CC[C@H](OCO)C[C@H]2O)cc(OC)c1O	2356358284	YYMPOOYCXLBNNR-AGBXIKQOSA-N	624.818	4.960	50	1	KJGF	
C=C1C[C@H](O)[C@H](C)[C@H]2C[C@@H](CSSC[C@H](n3ccnc3)CC1(C)C)[C@]1(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21CO	2356359013	BGQCSKQUBFDERM-SMJHSDSESA-N	660.943	4.582	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@@H](O)N[C@@H](C)Cc2cccc(c2)C1	2356577877	VPDMYYNJXCYSSD-AURXJUCLSA-N	690.966	4.861	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSS[C@@H](CCO)c3cc(O)c(OC4CCCCC4)cc3CC[C@H](OCO)C[C@H]2O)cc(OC)c1O	85595628	RXNNUHNYCKDZKB-LSTOHRBOSA-N	668.871	4.883	50	1	KJGF	biogenic,in-vitro
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C/CC1)O[C@@](OC(=O)NCCBr)([C@@H]1CSC(=O)N1)C2	169364056	ZPHSMQHQJGJQEQ-YOAAXDMZSA-N	571.534	4.988	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@@H]1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C	195519185	UUCOHTKAVQHJKS-FIGOLCKWSA-N	719.883	4.833	50	1	KJGF	
CCN(CC)S(=O)(=O)c1ccc([C@@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587840334	KJHXHXPBTBFAEM-LHSJRXKWSA-N	548.316	4.791	50	1	KJGF	
C=CC(=CC(=O)C[C@H](C)C[C@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@H](O)[C@@H](C)[C@@H](C)OC(=O)CCC1=C(C)C(=O)OC1=O)CC	2356399895	JRPPQSKIGUCXKH-NTLIMHTNSA-N	590.754	4.976	50	1	KJGF	
CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(C)(=O)=O)ccc43)cc2c1	49695123	DABBZWMVDTVEBN-QGZVFWFLSA-N	571.055	4.556	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1=O	195326987	CWBUROGNGKXBBO-YEKDIGMWSA-N	977.340	4.975	50	1	KJGF	
CC(=O)[C@@]1(CBr)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	962399841	DWVLEWOCKCMFGC-KCWPFWIISA-N	535.394	4.521	50	1	KJGF	
CC=C(C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@@H](C)[C@]1(O)CCl	2356510794	LVKYZGSDOJEYHI-GBTZKRJFSA-N	549.016	4.829	50	1	KJGF	
CCc1ccccc1C=CC[C@H](C)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)O[C@H](C(N)=O)C(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@H]2OCSSC[C@@H]1C1=CCN=C1	2356839533	LVJNIFNCCVTUQE-XJCYNBSKSA-N	873.039	4.781	50	1	KJGF	
COCCN(CCOC)NC(=O)c1c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(OC)cc3oc(=O)c2n1CCc1ccc(OC)c(OC)c1	28463269	NDQSHBMOHKSGAJ-UHFFFAOYSA-N	719.788	4.949	50	1	KJGF	
CC(C)c1ccc([C@@]2([C@H](C)Cl)Oc3cc(O[C@@H]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)C)c1	587288054	YTNSNAJSUJRMNO-XHYVYJPOSA-N	669.167	4.666	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(F)cc2)([C@H](Br)[C@@H](Br)c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294716	PJXRXRUJXWJCFA-WIGANBFXSA-N	820.430	4.969	50	1	KJGF	
COC(=O)c1cc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O	587324501	ZTCORJFCLNBJSH-URXFXBBRSA-N	501.304	4.673	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@@]2(C)O)CCC=C(C)C	2356419905	IOXQIKVIMPBKFV-GSLRBQRSSA-N	540.741	4.966	50	1	KJGF	
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(OC(=O)c1ccoc1)C(=O)CCl	118932975	NWYQZMMKNLPECF-HERIDDTFSA-N	504.982	4.600	50	1	KJGF	
CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N4CCC[C@H](C(=O)NN)C4)cc3)c(=O)c3ccccc23)c(O)c1	587666846	UIUSAIJUAULCFY-DEOSSOPVSA-N	646.814	4.556	50	1	KJGF	
O=C(CBr)NC[C@]1(c2ccccc2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963833879	YLVQOUBFFCYERB-HHHXNRCGSA-N	504.428	4.647	50	1	KJGF	
COc1ccc(S(=O)(=O)Nc2cccc(/C=C(\C#N)C(=O)Nc3nnc(-c4cccs4)s3)c2)cc1	1911583893	KKMJJNZCLDDPGG-FOWTUZBSSA-N	523.621	4.622	50	1	KJGF	
NC1=C2CSSC[C@H](CO)[C@H](O)[C@H](Oc3cc([C@@H]4C=C[C@@H]5C#C[C@@]6(CCO)CCC[C@@H](CC6)[C@H](O)[C@@H]5[C@H](O)C4)ccc3O)C[C@H](Cc3ccc[nH]3)C2=CCN1	2356812043	BHVNAYUWYXLWCI-HUCXJWLPSA-N	792.077	4.745	50	1	KJGF	
CCCCCC[C@](C)(O)[C@@H]1Cc2c(cc3c(c2OC)C(=C2CCC(=O)[C@H](c4ccc5c(c4)=CCN=5)C2)C(C=O)=C(C(=O)OCC)O3)O1	2356819251	FANDSZUOCNOXFV-QHLZCSOZSA-N	641.761	4.833	50	1	KJGF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C	1857572583	JOFQASHOJZNENS-OYEZVYLDSA-N	903.135	4.887	50	1	KJGF	
Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(=NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)[nH]c2ccsc12	1857774452	MTFIYKIXAAAAFM-ONEGZZNKSA-N	573.748	4.734	50	1	KJGF	
C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)OO	2356606110	DEGGBVXNRVBSRR-BDWJXRIFSA-N	508.740	4.940	50	1	KJGF	
CC=C(C)C[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@]2(C[C@H](OC)[C@@H]1C)O[C@H]([C@H](C)[C@H](O)[C@H](C)C=CC=CC=O)[C@@H](C)C[C@@H]2O	2356714987	BSBFCBHGWBTHOG-DZSWDARWSA-N	550.777	4.842	50	1	KJGF	
CC(C)(/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)CN1CCOCC1	224317160	BDPWIGGZFFKIMV-CVMULMBHSA-N	624.721	4.806	50	1	KJGF	
O=C(CBr)OC[C@@H]1O[C@H](Br)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	253682044	AQVJPQFZBPWMPF-BJVABOMWSA-N	676.310	4.721	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)([C@@H](Br)[C@@H](Br)c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587280991	NELRIMYZUXURGI-DLQPMJHQSA-N	784.450	4.691	50	1	KJGF	
O=C1[C@@H]2[C@@H]3C[C@H]4[C@H]([C@H](Br)[C@]5(Oc6cc(O)ccc6C(=O)[C@@H]5c5ccc(F)cc5)[C@@H]42)[C@@H]3[C@H]1Br	587322797	IAGMFLKIXOWNSO-GZFLLMGGSA-N	562.229	4.867	50	1	KJGF	
Cc1cc([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587686229	BYSCZGVHJZDKRL-ASHKIFAZSA-N	586.893	4.654	50	1	KJGF	
CCN(CC)S(=O)(=O)c1ccc([C@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587843081	YJGKYOYWCWEANM-SZNDQCEHSA-N	548.316	4.791	50	1	KJGF	
Cc1cc(Br)c(OCc2ccc(C(=O)NN)cc2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878095	ZJNKXSUVUXRSBS-UHFFFAOYSA-N	575.290	4.957	50	1	KJGF	
CC(C=O)=CCC[C@H](C)[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	2356408515	HSPLIGHIUTWLFK-MIKYDJJLSA-N	616.836	4.517	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43	2356440038	KPRVVEOUCCNMJC-PCJBNYDDSA-N	801.000	4.521	50	1	KJGF	
CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@@]2(CSSCNc2cc(ccn2)[C@]2(CCC3(CCCC3)C2)C[C@]2(O)[C@@H](O)[C@H](O4)O[C@H](CO)[C@H]2O)C(O)=C1	2356741651	GGJRUOPQENRKFV-DECPKCIHSA-N	736.909	4.851	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(/C(C#N)=C(/c2ccc(F)cc2)N2CCOCC2)N1	587731682	HYZNGBRILLUIKH-ZYTRPSOVSA-N	522.821	4.963	50	1	KJGF	
CC(C)(C)OC(=O)N[C@@H]1CC[C@@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)[C@@H](Br)C1	962924838	HJGADUNBMGCLBI-FEYKZCEFSA-N	547.446	4.819	50	1	KJGF	
CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=CC=CCC1)O[C@](OC(=O)NCCCl)([C@@H]1CSC(=O)N1)C2	2356332384	CHHHDCFJTWVFPK-QETBPOTPSA-N	527.083	4.832	50	1	KJGF	
CC=C(C=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]5[C@@H](C)C[C@@H]6O[C@@]5(O[C@@H]6C(C)(C)OC(C)=O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C	2356452333	MPNANMSQFJADEE-JHABZPDQSA-N	730.936	4.819	50	1	KJGF	
CC(C)c1ccc(N(CC(=O)N/N=C\c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1	33921474	CTIZHTOIXWWYFS-NTFVMDSBSA-N	523.680	4.650	50	1	KJGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc1	587187015	APUWVGGXONHRKQ-QNGOZBTKSA-N	524.606	4.534	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356804458	NVGLVLODXGJHJN-RDPBFAOESA-N	713.902	4.681	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@H](O[C@@H]2CC=C(C)[C@@H]3C=C[C@H]4[C@H]([C@@H](C)C[C@@H](C)[C@H]4O[C@@H]4C[C@H](O)[C@H](OC(C)=O)[C@H](C)O4)[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@@H]4C=C2C)OC3=O)C[C@]1(C)[N+](=O)[O-]	2356825298	AXDVMCQCQFROHR-CQVVQOLWSA-N	955.064	4.659	50	1	KJGF	
CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(-c2ccc3c(c2)OCO3)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C	169322883	AIPKOJRVUNXTEF-YFVDURBRSA-N	745.918	4.717	50	1	KJGF	
O=C(NCCCN1CCN(c2ccc(I)cc2)CC1)NN(Cc1ccccc1)c1ccccc1	1857611835	MUTWETFLNKEWCG-UHFFFAOYSA-N	569.491	4.724	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCCC1)C3	2356494552	HOSFYZCHIRBQRB-CGPBNOAPSA-N	729.823	4.583	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@@H](C)Cc2cccc(c2)C1	2356712859	QBDJDQDPODKORV-GOKKFHCNSA-N	714.988	4.883	50	1	KJGF	
CCCNCCCc1ccccc1C=CC[C@H](C)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)O[C@H](C(N)=O)C(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@]2(C=O)OCSSC[C@H]1C1=CCN=C1	2356853893	RKJVDDNIVTUVGE-WNYZIRIWSA-N	972.172	4.720	50	1	KJGF	
COC(=O)[C@@H](CO)NC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@](C)(CC[C@H]4C(C)(C)C(=O)C(C#N)=C[C@]34C)[C@]1(C)CC2	103231921	XPNHTGDDWZPZOB-QZCLZOEOSA-N	592.777	4.856	50	1	KJGF	
CCNC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	208119355	VKBHKMKUFODMAW-UZLGTAQGSA-N	568.657	4.836	50	1	KJGF	
OC[C@H]1O[C@@H]2N=C(SCCCCCCCCCCCCCCCCI)O[C@@H]2[C@@H](O)[C@@H]1O	299863122	KRVOPWUJYRUGHK-BDHVOXNPSA-N	571.562	4.810	50	1	KJGF	
CC(C)(C)OC(=O)N[C@@H]1CC[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)[C@@H](Br)C1	962924839	HJGADUNBMGCLBI-IVLANFKZSA-N	547.446	4.819	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@]12CC[C@]3(CCCO)C(=C(C)C=O)CC[C@](C)(O)[C@@]3(CC1)[C@@H]2O)CCC=C(C)C	2356363835	MRCGJLIWTBKXCB-OVUPSRDFSA-N	586.810	4.882	50	1	KJGF	
CCCCCC[C@@H]1Cc2cc(O)c3c(C)c2[C@H](O1)[C@@H]1[C@H](OC)C=C(CO)[C@@H]2CC(C)(C)[C@]2(O)[C@H](O)C[C@@]1(C)OOC3=O	2356665556	MFHAAVYSAAPBIZ-SJQZRAKCSA-N	588.738	4.606	50	1	KJGF	
O=C(/C=C\c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)C[C@H]1O	587948630	GILIILNHJAPWLZ-JWWUIHDXSA-N	631.370	4.722	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@@H]([C@](O)(CCCCO)C2CCN(CCCOC)CC2)O3)O1	2356370547	QQLLDYXEUNFRHR-SKVZXYGKSA-N	931.089	4.526	50	1	KJGF	
CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@H](CC(=O)OO)[C@H](C)C[C@@H]1C)[C@@H]1O[C@](C)([C@]2(O)O[C@](CC)([C@H](C)O)C[C@@H]2C)C[C@H]1C	2356393803	TUKSVVJYALUTJH-PRERNBANSA-N	614.817	4.509	50	1	KJGF	
CO[C@@H]([C@@H](OC(=O)CCC1=C(C)C(=O)OC1=O)C(C)C)[C@H](O)CC(=O)[C@H](C)[C@H](O)CC[C@H](C)[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@H](O)[C@H](C)[C@H](C)O)O2)CC[C@H]1C	2356436725	XSAUQGOGRPZDJV-WCHQFNMLSA-N	768.982	4.577	50	1	KJGF	
CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@H](OC(=O)[C@]23CCCC[C@@H]2CCC(=O)N3)C2(Cc3ccc(O)c4c3CCCO4)CCNCC2)OC(C)=O)CC[C@@H]1O	2356544117	DCRUZKQQPJEXOA-KAMVTWHZSA-N	820.128	4.974	50	1	KJGF	
CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@H](CC(=O)OO)[C@H](C)C[C@@H]1C)[C@@H]1O[C@](C)([C@]2(O)O[C@](CC)([C@H](O)CC)C[C@@H]2C)C[C@H]1C	2356704361	QYWGMFHIXAJJEG-JSCFQCQQSA-N	628.844	4.899	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3CCC(=O)[C@@H](C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c2c(c(CO)c2c3[C@@H]3C=CC[C@@](C)(O)[C@@H]3O2)O1	2356768288	MQLNMXXRSOJHQA-MFNBTZNWSA-N	695.765	4.848	50	1	KJGF	
O=C1[C@@H](Cl)[C@@]2(CC(/C=C/c3ccccc3O)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1	6009702	FVDDWMROGCYDMW-WGGKQFCHSA-N	567.048	4.879	50	1	KJGF	
C/C1=C\[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O	58586546	IOPJCAMLFOCAHK-CCTHSGQISA-N	675.763	4.508	50	1	KJGF	
CC(=O)OC[C@H](Br)[C@@]1(C)CC=C2[C@@H](C1)[C@H](OC(C)=O)C[C@H]1[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]2C[C@@]21C	166265321	RVZCESAYICJWCU-CBZGGGALSA-N	525.480	4.975	50	1	KJGF	
Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1=O	195326999	CWBUROGNGKXBBO-GQDSPQRWSA-N	977.340	4.975	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(O2)[C@H]2C=C[C@H]([C@H]3CNC(=O)C3)[C@H]1C=C[C@@H]2NC1CCCC1	2356849747	PXPZHNBXDVMLKS-MFEHHNFYSA-N	987.116	4.565	50	1	KJGF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccc(CN4CCNCC4)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl	95540090	CQWYNGWHRUZWJD-KTAZKPBHSA-N	803.825	4.730	50	1	KJGF	
Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)OCc2ccccc2)c1=O	170071005	CKUQHNYRMSJWSE-PUUBWIICSA-N	781.090	4.843	50	1	KJGF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)c1ccccc1[C@@H](Br)[C@H]3Br)C(=O)C2	253690914	OBSODVFXWXEQLQ-TUZUBFTQSA-N	559.364	4.959	50	1	KJGF	
COc1c([N+](=O)[O-])cc(F)cc1[C@]1(CBr)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587569908	SKLSRGPUECWICR-AVRDEDQJSA-N	504.264	4.700	50	1	KJGF	
CCCOc1c(C=O)cc([C@@H]2c3c(ccc(F)c3F)C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1B(O)O	963037395	VNLHQXILIOOIJF-QLWXXVCSSA-N	641.432	4.596	50	1	KJGF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4(C(=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3OC(=O)CCCC[C@H]1CCSS1	1857561743	ZCLCQKDQASVDGJ-NZBCWYGASA-N	548.723	4.511	50	1	KJGF	
CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@H](CC(=O)OO)[C@H](C)C[C@@H]1C)[C@@H]1O[C@](C)([C@]2(O)O[C@](CC)([C@H](C)O)C[C@@H]2C)C[C@@H]1C	2356393805	TUKSVVJYALUTJH-YPYVZNFSSA-N	614.817	4.509	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)C[C@H]1C=C(CNCC)CCC1	2356642508	JYXUOPKVXZCRDN-ZJYFETLZSA-N	598.869	4.539	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3CCC(=O)[C@@H](C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c2c(c(CO)c2c3[C@@H]3C=CC[C@@](C)(O)[C@H]3O2)O1	2356768286	MQLNMXXRSOJHQA-DKFKNPEJSA-N	695.765	4.848	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@@H]([C@](C)(O)CCCCO)C3	2356780507	XYEQCHOSKZGKQW-LXZXGNCUSA-N	659.732	4.585	50	1	KJGF	
CCOC(=O)N(C)/N=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2cccc(OC)c2o1	49746143	RTDFXODSZVAOKX-CRYGHQKDSA-N	550.656	4.778	50	1	KJGF	
COC(=O)[C@H](CSCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N(CCCl)CCCl)NC(=O)OC(C)(C)C	1857551382	BOBYKJSQRKYYOG-FQEVSTJZSA-N	591.407	4.569	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSS[C@H](CCCO)[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@@]6(CO)C=C[C@H]([C@@]41C2)[C@](O)([C@@H]6O)[C@H]5O)NC3	2356817714	DMTVLTFBBCCEDX-UZQGVJTFSA-N	981.199	4.890	50	1	KJGF	
C=C(/C=C/C=C(/COCO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@@]2(C)O)[C@@H]1O)CCC=C(C)C	85544670	CXENLOXFSCDORT-YDULDURVSA-N	516.719	4.944	50	1	KJGF	biogenic,in-vitro
CCS(=O)(=O)N1CCc2cc([C@]3(CCl)c4ccc(C)cc4C[C@H](CC(=O)O)N3C(=O)OC(C)(C)C)ccc21	963841924	SWJHBCJEVPHTAO-SKCUWOTOSA-N	563.116	4.826	50	1	KJGF	
O=C(NCCSSCCNC(=O)/C(Cc1ccc(F)c(Br)c1)=N/O)/C(Cc1ccc(F)c(Br)c1)=N/O	57531048	KVADKHILEASNMV-CZYCKNNWSA-N	668.380	4.549	50	1	KJGF	
N#CC1=C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1Cl	150556145	PWVXAGUGCRVRKP-SANMLTNESA-N	674.544	4.874	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1cccc(NC(=O)C(C)(C)CCl)c1	963153325	VNNDDJJHIQVFJZ-OSPHWJPCSA-N	508.040	4.857	50	1	KJGF	
COc1cc2c(cc1OC)[C@](CCl)(c1cc(C)n(NC(=O)c3nn(C)c(=O)c4ccccc34)c1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963795936	LPXWRCGCFCRKRC-LHEWISCISA-N	707.187	4.984	50	1	KJGF	
CC(C)/C=C(/C#N)C(=O)N1CC(Cn2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1	224136188	PWLUHOLQXKEKBV-GRSHGNNSSA-N	511.561	4.571	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](CCl)([C@H]2CCN2C(=O)OC(C)(C)C)N1C(C)=O	963305277	WQWIPKRUFXHGRP-YMIGWVLGSA-N	787.288	4.933	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](CCl)(c1cc3c(cc1Cl)NC(=O)CO3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963807086	IPPRTYQXOLRHHL-SSEXGKCCSA-N	594.451	4.919	50	1	KJGF	
COc1ccc([C@H]2SCC(=O)N2c2ccc(OCC(=O)N/N=C3\C(=O)N(CN4CCCCC4)c4ccccc43)c3ncccc23)cc1	1911583821	CLMQSVCCKSEKFP-ANHJAGLSSA-N	650.761	4.711	50	1	KJGF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(N(CCCl)CCCl)cc4)cn3C)cn2C)cc1C(=O)NCCCc1ncc[nH]1	26750361	RRDAZHIETVWZOL-UHFFFAOYSA-N	735.677	4.829	50	1	KJGF	
CN(C(=O)NC(=O)c1ccc([N+](=O)[O-])cc1)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2cccc(C(F)(F)F)c2)s1	653893484	YVGLBMKOTUSKPJ-VYVUJPJFSA-N	588.446	4.839	50	1	KJGF	
[C-]#[N+]/C(=C\C(C)(C)N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cccc(F)c3)cc2F)c2c(N)ncnc21	1772630206	KQAMSHAVNAVUAI-NLKUQUHMSA-N	558.593	4.677	50	1	KJGF	
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@]1(O)CC=C[C@@H]2C[C@@]34CC[C@@H]5[C@](O)(CO)[C@H](O)C[C@@]6(C(=O)C=C3[C@]3(O)CC[C@@H]1[C@@]23CCc1cc(O)cc(c1)N1CC[C@]2(C1=O)[C@H](CCC[C@H]2CO)[C@H](CO)SS[C@H]6O)[C@]54C	2356526871	NYRFIPRFWPLDHY-LOJCSKROSA-N	980.296	4.815	50	1	KJGF	
CC(C)Oc1ccc(/C=N\NC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	33737959	ZZKJKSIVYUCQBO-NNVPUZBJSA-N	520.611	4.564	50	1	KJGF	
COC(=O)[C@@H](CSSC[C@H](NCCC(=O)c1ccc(I)s1)C(=O)OC)NCCC(=O)c1ccc(I)s1	95546960	SOCLPHJDJUNPTG-OKILXGFUSA-N	796.534	4.508	50	1	KJGF	
COc1cc(Cl)c([C@@]2(CBr)NCC3(CCOCC3)c3cc(OC)c(OC)cc32)cc1OC	963197135	YIEMIJQZUHVQOT-DEOSSOPVSA-N	526.855	4.664	50	1	KJGF	
[C-]#[N+]/C(=C/C(C)(C)N1CCN(C)CC1)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1	1772578668	CCNPBGMGMDSPQW-YSPSMDFVSA-N	623.737	5.000	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)[C@@H]1CC[C@@]2(CO)O[C@@H](O3)[C@H](O)[C@@]1(O)[C@@H]2O	2356292519	RNCHQJBOQOEUIX-BRWIPYIASA-N	873.059	4.927	50	1	KJGF	
CN[C@H]1[C@@H](O)[C@H]2C=C[C@H]1SSC[C@@](C)(O)CC[C@@H]([C@H](C[C@H](OC(=O)[C@]13CCCC[C@@H]1CCC(=O)N3)C1(Cc3ccc(O)c4c3C[C@H](CCO)CO4)CCNCC1)OC(C)=O)C2	2356349434	FHLURCLFOZKWEL-LNHSGZNRSA-N	888.203	4.747	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@]1(C=C[C@H](CCO)[C@@H]2CC[C@@H]3CN(CCCOC)CC[C@H]3[C@]21O)C4	2356353277	KYJQMXOVTQDADN-HKXBWZMZSA-N	951.123	4.869	50	1	KJGF	
CCOc1ccc(-c2nn(C(=O)CCCCCCCCC(=O)NN)c(=O)c3ccccc23)cc1OCC	587671333	NFHINNTXBVEGSY-UHFFFAOYSA-N	508.619	4.612	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1[C@H]3C(=O)[C@H](Br)[C@@H]4[C@H]3C[C@@H]1[C@H]4[C@H]2Br	587679156	FHYDHJIJZDAVFI-MZOLSLHWSA-N	548.088	4.556	50	1	KJGF	
CO[C@H](CO)CC[C@@H]1CCCC[C@]12CC#C[C@@H]1NC(=N)N[C@H](C(C)C)CSSC[C@@H]1[C@H]1Cc3c4cc(c(c3O[C@H]1O)OCN2)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@@H](O)CC4	2356368609	QQJJRPRITUDXIA-RVOMBFMGSA-N	949.246	4.951	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSSC[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@H](CO)[C@H](O)[C@@](O)(C[C@]41C2)[C@H]5O)NC3	2356822337	FUIDUZYOZKUADS-XRYNLXCXSA-N	899.097	4.583	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@H]1CNC(=O)C13CCCCC3)O2	2356846804	OQPVEJPKIQRDNH-OLKRBOJRSA-N	910.030	4.653	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSSC[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@@]6(CO)CC[C@H]([C@@]41C2)[C@@](O)([C@H]5O)[C@H]6O)NC3	2356862985	VDDQLUQODQCBLD-GCLYSBTHSA-N	925.135	4.973	50	1	KJGF	
CNC[C@@H](CCO)[C@]12O[C@@H]1CCc1cc(N)nc(c1)-c1cc(C[N+]3=CC4=CC=NC4=C3)nc(N)c1CSSCC[C@]1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3C[C@H]1OC2=O	150345631	UNUQGRIHTKOQLT-MMRPOPHWSA-O	867.043	4.756	50	1	KJGF	biogenic,in-vitro
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](CBr)(c1ccc(OC)nc1)N2C(=O)OC(C)(C)C	962713472	MUUFFILBMZNRNV-JWQCQUIFSA-N	535.410	4.519	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CCC[C@@H]2CN(CCCOC)CC[C@@H]21)C3	2356369737	HQIOAQBBPNPRPH-BZIFCNNOSA-N	798.930	4.779	50	1	KJGF	
Cc1ccc(N2[C@H](c3ccc(Cl)cc3)[C@@H]3C(=O)NC(=O)[C@@H]4CC[C@@H](I)[C@H]2[C@@H]43)cc1	95571894	TWEHQPNXKSAHAQ-RZTRGMPVSA-N	520.798	4.681	50	1	KJGF	
CC(C)(/C=C(\C#N)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CC2(COC2)C1	207709927	XTBYTIMEUSLGIH-DZSAKIAFSA-N	622.705	4.731	50	1	KJGF	
O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@](CBr)(c2ccc(C(F)(F)F)cc2F)N1	962625918	DEGTXEXEBSCZLA-GUYCJALGSA-N	516.207	4.981	50	1	KJGF	
COc1cc2c(cc1OC)[C@@](c1ccc(C)cc1)([C@H](Br)CC(=O)O)N(C(=O)c1ccccc1N)CC2	963154712	DOFVGSWJGABBGS-NAKRPHOHSA-N	553.453	4.775	50	1	KJGF	
COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3ccc(C(=O)NCCN(C)C)cc43)[nH]c2c(OC)c1OC	53312690	ANMNEGCPBPTGMK-SFHVURJKSA-N	610.067	4.529	50	1	KJGF	
Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCc2ccccc2)c1=O	170071023	SELFORVPMFTKKG-LJZFYEOISA-N	694.012	4.770	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356294701	VVAMVNUMPOLWEV-ZDMJXNCUSA-N	675.829	4.557	50	1	KJGF	
CC(=O)O[C@H]1C[C@@H](Br)C(C)(C)O[C@@]1(C)[C@H]1C[C@@H](Br)[C@@](C)(Cl)C[C@H]1OC(C)=O	2356446686	OMBBHMVIDWGJKW-QWKSDKEZSA-N	532.697	4.742	50	1	KJGF	
CC=C(C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@@H](C)[C@@]1(O)CCl	2356510796	LVKYZGSDOJEYHI-UBMDOFCKSA-N	549.016	4.829	50	1	KJGF	
O=C1[C@@H](Cl)[C@H](c2ccccc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccc(Br)cc2c1=O	42876525	HKNWJOVXMULYLN-SFTDATJTSA-N	595.866	4.723	50	1	KJGF	
CCOC(=O)C[C@@H](O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@]42OO3)c1ccc([N+](=O)[O-])cc1	43947446	RNFYZAVKSVZRQU-RTJJYHEMSA-N	505.564	4.814	50	1	KJGF	
COc1ccc(/C=N/NC(=O)c2cnc3ccc(F)cc3c2N[C@@H](CSc2ccccc2)CC(=O)N(C)C)cc1O	49762245	SGCFJGYRSYQKDM-VOCYLCSMSA-N	575.666	4.903	50	1	KJGF	
CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@]2(CC=C[C@@H]([C@@H]4CNC(=O)C45CCCCC5)C2)O3)C=C2N=CC=C21	150345552	IIDIGZFYTCOGPH-XMZKUSGNSA-O	933.044	4.729	50	1	KJGF	biogenic,in-vitro
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)CC2)CC1	586954975	CAJHRJSGEBDBFX-UHFFFAOYSA-N	531.573	4.533	50	1	KJGF	
COC(=O)c1ccc([C@]2(CBr)c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)cc1	963779495	VWWQVWDXGAYTPY-SSEXGKCCSA-N	591.458	4.878	50	1	KJGF	
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(=O)[C@H](C)CC)CC[C@@]2(O)CCl)C1=CC(=O)OC1	2356346327	OJICUDLHEUVKBY-NLTIPOBISA-N	671.224	4.683	50	1	KJGF	
CCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@@H]1C[C@]2(C=C(Br)C(=O)[C@H](Br)[C@@H]2O)O[C@H]1OC	2356604595	ARGVSNGVHWLCCB-AHFOVIRUSA-N	577.354	4.698	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@H]6CC[C@@](CO)(C[C@H]61)[C@@H](CCCCO)[C@]52CC4=O)CCNC(=N)N3	2356737513	YNYPMZSGOYLUID-JURYNOHASA-N	547.831	4.661	50	1	KJGF	
CC[C@@H]1C#C[C@@H]2C=C3CCc4cc(O)c(O[C@@H]5C[C@H](Cc6ccc[nH]6)C6=CCNC(N)=C6CSSC[C@H](CO)[C@@H]5O)cc4[C@@H]3C[C@H](O)[C@@H]2[C@H](O)CC[C@H](NC[C@@H](C)O)C1	2356825473	HSNUYJGPKQAPRY-BVCCPKMASA-N	849.173	4.648	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccccc2)([C@@H](Br)[C@H](Br)c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587280992	NELRIMYZUXURGI-MZIKGVBLSA-N	784.450	4.691	50	1	KJGF	
COc1cccc([C@@H]2C[C@H](NC(=O)CCSSCCN(C)C)CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C2)c1	621485928	UGETVVUULNMPMG-MOPGFXCFSA-N	622.662	4.704	50	1	KJGF	
C[C@]1(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331340	JFILAYWFUHEOPO-XTEPFMGCSA-N	526.967	4.832	50	1	KJGF	
COc1cccc2cc([C@@]3(CBr)N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)oc12	587672765	HOBVROSAJOCTLF-FIKIJFGZSA-N	511.185	4.876	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356807276	XARURIZNAGWZIT-AGLUOGPASA-N	767.950	4.639	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=C5CC[C@@H]6CC[C@@H]7C[C@H]8C[C@@H]9C[C@@]%10(CO)O[C@@H](O3)[C@H](O)[C@@](O)([C@H]%10O)[C@H]9[C@@]67C5=C8CN4)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356875992	ZGVRDIUPHPDYGX-AEFASAELSA-N	881.082	4.624	50	1	KJGF	
CO[C@H]1O[C@]2(C)CC[C@H]3CCC[C@@H](CCOS(=O)(=O)c4cccc5c(N(C)C)cccc45)[C@]13OO2	43845654	ZSIKXGJHUUFQGA-DWKCFIRNSA-N	505.633	4.617	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CCC[C@H]2CN(CCCOC)CC[C@@H]21)C3	2356690228	PTNZIOZAGAVXLG-RMAJEOPHSA-N	842.983	4.532	50	1	KJGF	
Fc1ccc(N2CCN(C(=S)SSC(=S)N3CCN(c4ccc(F)cc4)CC3)CC2)cc1	212430184	MCIYGHLLEIQTSU-UHFFFAOYSA-N	510.726	4.860	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]34c3ccccc3OC[C@H]4Br)c(O)c2C(=O)O1	962938040	UGSBQTORESWFFD-NHEABEBZSA-N	612.860	4.698	50	1	KJGF	
COc1cc(N[C@@H](C)CCCNC(=O)NNC(=O)Nc2ccc(C(F)(F)F)cc2)c2ncccc2c1	1772621553	XHZCVKPAXZSLCN-HNNXBMFYSA-N	504.513	4.879	50	1	KJGF	
C/C=C/C=N/N(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C1=NN=C(c2ccccc2)[C@@H](c2ccccc2)N1	8653459	KTWWUYZVBLRENN-YVQXMNDKSA-N	511.498	4.612	50	1	KJGF	
COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3/C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4/C=C\2C)C3=O)C[C@@]1(C)[N+](=O)[O-]	169373133	UOIOMGXOFWIIRU-CMZFVDMFSA-N	824.921	4.778	50	1	KJGF	
COC(=O)N[C@H]1[C@H](C)O[C@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@H](O[C@@H]5C[C@H](O)[C@@H](OC(C)=O)[C@H](C)O5)[C@H](C)C[C@@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-]	255197376	AXDVMCQCQFROHR-QMEUKDCASA-N	955.064	4.659	50	1	KJGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1C(Br)(Br)CBr	587538577	PNAZAOIPCGCLMK-WFASDCNBSA-N	506.972	4.603	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H]([C@@H]1CSSC[C@H](C(C)C)NC4=NCC[C@H]1N4)C3)CC[C@@H](O)CC(=O)CC2	2356402995	XBVRUEWCPKGCMX-QMXHTYQDSA-N	693.932	4.794	50	1	KJGF	
CO[C@@H]([C@@H](OC(=O)CCC1=C(C)C(=O)OC1=O)C(C)C)[C@H](O)CC(=O)[C@H](C)[C@H](O)CC[C@H](C)[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@H](O)[C@H](C)[C@H](C)O)O2)CC[C@@H]1C	2356436724	XSAUQGOGRPZDJV-TYRDUYHGSA-N	768.982	4.577	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1	587839519	HMPDSVGFTIEHGK-OYHNWAKOSA-N	560.327	4.936	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](CBr)(c2ccc(N=Nc4ccccc4)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587282273	LCRONGLYXCUROY-AVZIZDPMSA-N	719.541	4.602	50	1	KJGF	
NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)CCCl)CC1	1772606336	YAVZMBVVGZCZAE-QFIPXVFZSA-N	508.022	4.666	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OCCCO)[C@@H]2CCC[C@](C)(O)[C@H]2O3)O1	2356367986	HWLCGRUCMKLQME-AWPOABLXSA-N	671.743	4.900	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@@H](Cl)[C@H]1/C=C/c1ccccc1	98082180	CVEIOKXTVKKUGM-HLARLYBHSA-N	504.999	4.562	50	1	KJGF	
COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccc(CN4CCNCC4)cc3)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)CNC2=O)cc1Cl	169296538	CQWYNGWHRUZWJD-NLUXPHOFSA-N	803.825	4.730	50	1	KJGF	
N#Cc1ccc(Cn2cc(CN3c4ccccc4Sc4cc(/C=N/NC(=O)c5cnccn5)ccc43)nn2)cc1	1857554462	RQTZRIVZEHHYFO-ROPCREHHSA-N	543.616	4.555	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=C(C=C(N)NC3)[C@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356853966	RLEZFGYZVBBJBW-QVUKGILUSA-N	705.899	4.692	50	1	KJGF	
CC(=O)O[C@@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@](Cc3ccnc(N)c3)(CC/N=C(\N)NCSSCCCCCC[C@H](O)C1)CC2=O	85627336	HLHGISDNONUUSK-UKXUPQFXSA-N	743.009	4.869	50	1	KJGF	biogenic,in-vitro
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CC(O)(CO)C[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	169356432	TXRIYYDFUNWOTM-GVUXZSJVSA-N	622.796	4.991	50	1	KJGF	
C[C@@H]1Oc2ccc([C@@]3(CBr)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cc2NC1=O	587322653	NTBNQFJJZKIRPO-XXWPWYMGSA-N	512.331	4.900	50	1	KJGF	
COc1ccc([C@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(OC)c1OC	587673252	LSYZNVRAFWSYAM-YBTHPKLGSA-N	503.206	4.787	50	1	KJGF	
NNC(=O)c1cccc(COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2Cl)c1	587880815	DBTSVFRCIXSBIM-UHFFFAOYSA-N	516.812	4.540	50	1	KJGF	
COc1ccc([C@@H]2C(C#N)=C(N)OC(C)=C2[C@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc1	963158066	MOCJJPMOIPCKAE-ZORMNXRFSA-N	566.658	4.990	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]2([C@H](C)O)C#C[C@H]3C[C@H]4CC[C@@H](NCCSSCC5(CCCCC5)NC(=N)NC2)[C@@]2(C4)C[C@@H](CCN2)Oc2cc(c(CO)cc2O)C[C@@H]31	2356774312	VBJYPJZQYPBYDJ-LEXMMYEYSA-N	842.182	4.750	50	1	KJGF	
CCOC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCC[C@H]1CCSS1	28529414	GIFBAFURCARVOB-FKBYEOEOSA-N	601.629	4.854	50	1	KJGF	
COCCOP(=O)(OCCOC)[C@H](N/C(SC)=C(/C#N)C(=O)OCCOc1ccccc1)c1ccccc1F	103201053	KPAKIRWVLRNXTP-UVDRRRQGSA-N	582.587	4.653	50	1	KJGF	
CCC=CC[C@H](Br)[C@H](C[C@@H]1O[C@@H](OC=C=CBr)C[C@H]1OC(C)=O)OC(C)=O	2356693177	AIFQKRQNEPGCPM-FADZZFEFSA-N	510.219	4.513	50	1	KJGF	
COC(=O)[C@H](CCSSCC[C@@H](NCCC(=O)c1sccc1C)C(=O)OC)NCCC(=O)c1cc(C)cs1	66252521	CQCBKTLAFODAQF-VQTJNVASSA-N	600.850	4.696	50	1	KJGF	
CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H](Br)C(C)(C)F)[nH]c4c3)cc2)CC1	587087398	PRLCSOURXREORM-QFIPXVFZSA-N	516.459	4.789	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1cccc(C#N)c1)C(Br)Br	963131673	ARDDHEXSFXWHCK-VBKZILBWSA-N	557.264	4.621	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CO	1857533770	KYYRPEWARYYNPS-HDTLSCSRSA-N	521.437	4.869	50	1	KJGF	
COc1ccc(S(=O)(=O)Oc2ccccc2/C=C(\C#N)C(=O)Nc2nnc(-c3cccs3)s2)cc1	1911576902	AMAYFFVRBYYJEQ-DTQAZKPQSA-N	524.605	4.589	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356848515	PFTYZTYAJQNBMJ-RDPBFAOESA-N	714.910	4.520	50	1	KJGF	
COc1ccc2c(c1OC)[C@](CCl)(c1ccc3c(c1)cc(O)n3C)N(C(=O)c1ccccc1N)CC2	963135787	FCWFUFARZOVAIJ-NDEPHWFRSA-N	506.002	4.664	50	1	KJGF	
CC(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)[C@@H](CC[C@]12C)C(C)(C)[C@@H](O)C[C@H]3O)OO	2356453899	PXTMVQBFYBHORD-ZFEMOSBJSA-N	508.740	4.940	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)[C@H](CO)C=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@@]12Cc1cc5cc(C6(CCO)CCCCC6)c(=O)oc5cc1O2)[C@H]43	2356697653	XZYLFEOHFGSYIP-OXJRTDCOSA-N	929.171	4.761	50	1	KJGF	
CC(=O)O[C@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@](CC3=CCNC(N)=C3)(CCNC(=N)NCSSCCCCCC[C@H](O)C1)CC2=O	2356822644	FXOXENLZNTYAJU-ARXPFEJDSA-N	745.025	4.578	50	1	KJGF	
Fc1ccc(CNc2nc(SCCN3CCOCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)cc1	71296229	CPDSRMMNSWFLRF-HSZRJFAPSA-N	527.069	4.982	50	1	KJGF	
CCCCCC[C@@H]1Cc2cc(O)c3c(C)c2[C@H](O1)[C@@H]1[C@H](OC)C=C(CO)[C@@H]2CC(C)(C)[C@]2(O)[C@@H](O)C[C@@]1(C)OOC3=O	2356665555	MFHAAVYSAAPBIZ-LJCHZTKZSA-N	588.738	4.606	50	1	KJGF	
COc1ccc([C@@H]2C(C#N)=C(/N=C/c3ccc(N(C)C)cc3)Oc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc32)cc1	84711212	MNZFRVJDXDFHSA-AASFFQPYSA-N	586.699	4.987	50	1	KJGF	
CNC(=O)[C@@H]1Cc2ccccc2[C@]2(CCCC(=O)[C@H]2Br)N1C(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO	963947329	MZNFIQAJZKANBQ-HPARWQHZSA-N	650.661	4.535	50	1	KJGF	
O=C(Nc1ccc(C(=O)CCl)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1	1772602354	ABPLOSCWBKTHQN-UHFFFAOYSA-N	502.962	4.594	50	1	KJGF	
C=C(C=CC=C(CO)[C@@]12CC[C@@]34C(=C(C)C=O)[C@@H](C=C[C@@H]3CCO)C[C@](O)(CCNC)[C@@]4(CC1)[C@H]2O)CCC=C(C)CNCC	2356396633	QKMOGRVTEZBLPA-SIKZMPMYSA-N	622.891	4.706	50	1	KJGF	
CO[C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=C(C)C(C)=CC=CC(C)=CC#N)[C@@H]1O[C@]2(C[C@H](O)[C@H](C)[C@H](C=CC#N)O2)C(C)(C)[C@@H]1OP(=O)(O)O	2356797370	NVKSILKDWYODMN-QDIUTDTRSA-N	692.787	4.769	50	1	KJGF	
Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@](C)(C1CCCCC1)[C@H](OOC[C@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@H](O)[C@@H](O)[C@@H](O)CO)C3	2356830443	JIKIRKQOTYQHMF-IHARJEFESA-N	784.859	4.577	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC(=CCN4)[C@]4(CCC5(CCCC5)C4)C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356875872	ZGHAFVXOKCMLCC-MZQSRLCTSA-N	845.049	4.768	50	1	KJGF	
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(OC(=O)c1ccco1)C(=O)CCl	253975211	MCMFCFJBMGDFKH-VQFNFALPSA-N	504.982	4.600	50	1	KJGF	
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](Br)c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283365	RVYFYSBBNFALKR-GLRPCTNDSA-N	725.972	4.581	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@H]3CNC(=O)C3)CC[C@H]1CNC1CCCC1)O2	2356865594	WCPWWNUKBIBPCW-SLVZEXADSA-N	965.110	4.624	50	1	KJGF	
COc1cc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)c(C)cc1OCc1ccc([N+](=O)[O-])cc1	73196056	FNALYCUTJXJQFU-LGJNPRDNSA-N	504.455	4.909	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3NC(=O)c3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	196260622	ODODHDQHKDEPNU-FIUJYHFISA-N	707.995	4.535	50	1	KJGF	
COC(=O)c1ccc2c(c1)c(NC[C@@H](O)CNC(=O)CCC(=O)O[C@@H]1O[C@@H]3O[C@@]4(C)CC[C@H]5CCC[C@@H]([C@H]1C)[C@]53OO4)c1c3ccccc3nc-1n2C	473121110	FMFFFIZLPWRISC-NRCKJFNBSA-N	730.815	4.792	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356293877	LOVLGSSBPWPWCI-PAVAQZIMSA-N	688.872	4.640	50	1	KJGF	
CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=CC=CCC1)O[C@@](OC(=O)NCCBr)([C@@H]1CSC(=O)N1)C2	2356334023	ZPHSMQHQJGJQEQ-ZBCYUDHWSA-N	571.534	4.988	50	1	KJGF	
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CCl)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	169319791	KDGTZUTXQJBOEB-YLRWPLINSA-N	930.400	4.525	50	1	KJGF	
Cc1nonc1[C@@]1(CCl)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	963195077	YONTWXWPMAKWSD-WXVAWEFUSA-N	519.941	4.714	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSSCc3cc(O)c(OC4CCCC4)cc3CC[C@@H](OCO)C[C@H]2O)cc(OC)c1O	2356356613	MKRJKGNHTIYIIU-OUJSJNLKSA-N	610.791	4.570	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](CBr)(c1ccc(S(C)(=O)=O)cc1F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963797105	XKMHRQZCISVWED-GDLZYMKVSA-N	629.504	4.634	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5C[C@H]1C[C@H](CO)[C@H](CCCO)[C@]52CC4=O)NC(=N)NC[C@@H]3Cc1ccccc1CO	2356772702	GXYYXRANTAYTSQ-UFKGBUJVSA-N	627.917	4.842	50	1	KJGF	
CC(=O)C1(C(C)=O)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-]	43967958	IDSBWCNMFYJOTJ-OAHLLOKOSA-N	575.669	4.586	50	1	KJGF	
O=C(N/N=C/c1cn(Cc2cc(-c3ccccc3)cnc2N2CCSCC2)nn1)c1ccc(C(F)(F)F)cc1	299860942	KAKIVYFTVKQEFZ-KPGMTVGESA-N	551.598	4.724	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@H]3CCC4=C[C@]5(C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl)c1[nH]cnc1C[C@H]1C(=O)N2CCC[C@H]2C(=O)N15	963218735	IXNZZZSREGWRDU-NAOGKKIBSA-N	737.681	4.677	50	1	KJGF	
N#CC1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@@]12C(=O)N(Cc1cnnn1-c1ccc(F)c(Cl)c1)c1ccccc12	1772608918	RXAJJZBZOXNVAP-YTTGMZPUSA-N	616.016	4.658	50	1	KJGF	
C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]34	85594531	KPRVVEOUCCNMJC-DIHVEFSUSA-N	801.000	4.691	50	1	KJGF	biogenic,in-vitro
CC(C)(C)[Si](OC[C@H]1CCC[C@]12CCC[C@@H]1CC[C@H](CO)C(=O)N12)(c1ccccc1)c1ccccc1	195141748	DJEIQPROTSOTKR-KUXNCQQFSA-N	505.775	4.885	50	1	KJGF	
C/C=C(\C=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]6[C@H](C)C[C@H]7O[C@@]6(O[C@@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](O)[C@H]1O	255201163	BWRWOLPTABXRGU-CHABLAHESA-N	730.936	4.819	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CSSC)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	299818447	DNVOYJNQXFVIDS-UVAULLJQSA-N	770.367	4.526	50	1	KJGF	
C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CI	299830825	PNTJETZIWUWRAI-JZHKGMGZSA-N	558.453	4.747	50	1	KJGF	
CC(C)(C)OC(=O)N[C@@H]1CC[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)[C@H](Br)C1	587545323	QWSBTVXTNSDLTM-FRLSHVLYSA-N	504.377	4.933	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(CBr)c1ccc(C(F)(F)F)nc1O	963080290	UWTDEBLWIVRCPR-DPOKWSEZSA-N	614.415	4.923	50	1	KJGF	
N#C/C=C/c1ccc(Nc2cc(NCCc3ccc(S(N)(=O)=O)cc3)nc(Nc3ccc(C#N)cc3)n2)cc1	1857654621	JWUJMHRBPQBCSY-OWOJBTEDSA-N	536.621	4.674	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@H](O[C@@H]2CC=C(C)[C@@H]3C=C[C@H]4[C@H]([C@@H](C)C[C@@H](C)[C@H]4O[C@@H]4C[C@H](OC(C)=O)[C@H](O)[C@H](C)O4)[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@@H]4C=C2C)OC3=O)C[C@@]1(C)[N+](=O)[O-]	2356837483	IMBHSYKBJVSLCR-IBTKKKDCSA-N	955.064	4.659	50	1	KJGF	
CCCNC(=O)C1(C[C@H]2CC(c3ccccc3)=NO2)CCN(C(=O)CCCCCBr)CC1	12489592	JMRMZOVWSLUPGG-OAQYLSRUSA-N	506.485	4.660	50	3	KJGF	
CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C#N	195374730	FCYKAECAKOIHFF-LTVCHDBBSA-N	504.784	4.858	50	1	KJGF	
CC(=O)O[C@H]([C@@H]1CC[C@]23C(=O)O[C@@](C)(CC[C@@H]2Br)[C@@H]13)[C@@]1(O)CC[C@H](Br)C(C)(C)C1	238752302	XTBOSAGGKBKMQR-JQQRSURUSA-N	536.301	4.508	50	1	KJGF	
N#CC1=C[C@H](NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)CC=C1n1cccn1	36352005	QPBTXFXXYZMNDD-KBJUPQRZSA-N	516.665	4.898	50	1	KJGF	
CC(C)CCc1c2oc3c(c4c(c(OC5CCCC5)c3c1=O)C[C@@H](C(C)(C)O)O4)CSSC[C@H](N=C(N)N)C[C@H]2O	85594405	VPKKPSYKJAXYGA-HVETUWLQSA-N	605.823	4.738	50	1	KJGF	biogenic,in-vitro
C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)C(I)=CN(CC(=O)OCCCl)C=C2I	587731497	IAZKYSVBEUXFQK-SNVBAGLBSA-N	681.509	4.968	50	1	KJGF	
CC1=CS/C(=C(\C#N)C(=O)N2NC(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)N1c1ccccc1	49793483	IPVILIKDHNRYRU-YJNJUQDZSA-N	530.609	4.760	50	1	KJGF	
CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)[C@]1(CCl)c2ccccc2CCN1[C@@H](C#N)c1ccccc1)C(C)C	963200264	DDAQHXRKLBPVON-WYAQUCCXSA-N	962.730	4.635	50	1	KJGF	
NCCCCN(Cc1nccc2c3ccccc3n(CC(=O)[IH2]=O)c12)[C@H]1CCCc2cccnc21	1772642645	MNAZTJAVYQATRR-DEOSSOPVSA-N	585.490	4.510	50	1	KJGF	
COc1ncc(-c2cc(-c3ncc(CN4CCN(C(C)C)CC4)o3)c3cn[nH]c3c2)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1	1857546311	RIPPNYZENHPVOD-UHFFFAOYSA-N	597.632	4.942	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)C[C@@H]1C=C(CNCC)CCC1	2356642507	JYXUOPKVXZCRDN-NUQKWMTPSA-N	598.869	4.539	50	1	KJGF	
C[C@]12CCSSC[C@@H](N=C(N)N)CC[C@H]3CSSCC[C@@H]4[C@@H](CO)C[C@@H]1CC1=C3C(=O)C[C@@]142	103525231	WWUAIFYCTPIOKY-DZCNJWKKSA-N	527.847	4.505	50	1	KJGF	biogenic,in-vitro
CCOC(=O)[C@@]1(C(F)(F)P(=O)(OCC)OCC)C(C#N)=C(N)Oc2c1c(C)nn2-c1cccc(Cl)c1	103950737	GUIHUICTNIDNIX-OAQYLSRUSA-N	544.879	4.580	50	1	KJGF	
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C/CC1)O[C@@](OC(=O)NCCCl)([C@@H]1CSC(=O)N1)C2	169364065	CHHHDCFJTWVFPK-YOAAXDMZSA-N	527.083	4.832	50	1	KJGF	
C/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	85594596	QUBIYRKKTPBCCO-POJPXGKCSA-N	733.909	4.652	50	1	KJGF	biogenic,in-vitro
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CCl)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	169319789	KDGTZUTXQJBOEB-DDQCEMGUSA-N	930.400	4.525	50	1	KJGF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H](OC(=O)CCSSC)[C@@]3(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[C@]2(O)C3(C)C)c1	169363072	JQGFDIGZCQTUOG-MSKWBVMBSA-N	980.161	4.823	50	1	KJGF	
CN(C)c1cccc2c(S(=O)(=O)NCCCNC3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cccc12	73170083	XKVVVBNLMXXICD-UHFFFAOYSA-N	569.768	4.934	50	1	KJGF	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]([C@@H]2CC(=O)SS2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	195197579	JNFGDMRIKRGVAF-MLCHDBGUSA-N	560.887	4.895	50	1	KJGF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)[C@H]1[C@H]3C(=O)[C@H](Br)[C@H]4[C@H]3C[C@@H]1[C@H]4[C@H]2Br	587497997	NKZPBQWDBUOZQN-WZOMXDCXSA-N	506.234	4.507	50	1	KJGF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1	962940026	CTSTZGQEJYITID-KBMIEXCESA-N	516.505	4.905	50	1	KJGF	
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CBr)[nH]c3cc21	586972291	LNIPWFOXKUWQJX-UHFFFAOYSA-N	549.333	4.876	50	1	KJGF	
CCS(=O)(=O)N1CCc2cc([C@@]3(CCl)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc21	587370365	VPXMCXZOZCPWTI-AZGAKELHSA-N	515.990	4.737	50	1	KJGF	
COc1cc2c3c(c1)O[C@H](c1sc(=NS(=O)(=O)c4ccccc4)n(CCCCl)c1Cl)[C@@H](C2)C3=O	587448335	IHPJTXWEKLOGHE-JXFKEZNVSA-N	539.462	4.619	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)Cc3c[nH]c(=N)cc3[C@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356295356	HCUNPAMIWFRBGO-RJQDOAKWSA-N	766.942	4.905	50	1	KJGF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1	962940024	CTSTZGQEJYITID-DFBJGRDBSA-N	516.505	4.905	50	1	KJGF	
Cn1c(CO[P@@](=O)(NCCCCC[N+](C)(C)Cc2ccccc2)N(CCCl)CCCl)cnc1[N+](=O)[O-]	1857537587	FBJBUSORTFEGIA-BHVANESWSA-N	564.475	4.769	50	1	KJGF	
CC(C=O)=CCC[C@@H](C)[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	2356408513	HSPLIGHIUTWLFK-GLPDBWGYSA-N	616.836	4.517	50	1	KJGF	
CCN(CC)C(=O)c1ccc2c(c1)[C@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@@H](C(=O)O)N2	13144749	SUNBETZXGKUILP-KQSFDKENSA-N	504.008	4.827	50	1	KJGF	
COC(=O)[C@@H](CSSC[C@@H](NCCC(=O)c1ccc(I)s1)C(=O)OC)NCCC(=O)c1ccc(I)s1	95546962	SOCLPHJDJUNPTG-ZIAGYGMSSA-N	796.534	4.508	50	1	KJGF	
COC(=O)C(C)(C)[C@]1([C@@H](C)Br)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C	963830905	DPNFJBYABHHDDF-NZEOALSQSA-N	512.441	4.809	50	1	KJGF	
CCC[C@H](OC(C)=O)C1=C(Br)[C@]2(OC1=O)[C@H](Br)[C@H](Br)[C@@]21OC(=O)C([C@@H](CCC)OC(C)=O)=C1Br	2356603547	KTVHZSRPYOOBAY-BLZPDFPESA-N	736.042	4.880	50	1	KJGF	
CCCOc1c(C(=O)N/N=C\c2cccs2)sc(C(=O)N/N=C/c2cccs2)c1OCCC	45291840	SQEWPHMOKZPCTE-NQGGHMMCSA-N	504.659	4.977	50	1	KJGF	
O=C(CCCCCC(=O)Nc1ccccc1O)N/N=C/c1cc(Br)c(O)c(Br)c1	95809048	NBLJFELNWHZWOD-FSJBWODESA-N	527.213	4.662	50	1	KJGF	
CC(=O)c1ccc2c(c1)[C@]1(c3ccccc3OCC[C@H]1Br)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962630474	PAEJYPGNAWYBII-HXAGEGRHSA-N	530.415	4.925	50	1	KJGF	
N#CC1=C(NCCC(=O)NCCOCCOCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O	1857614759	SXKROLVLGUDXTB-JGCGQSQUSA-N	865.763	4.827	50	1	KJGF	
CC(=O)OC=CC(=COC(C)=O)[C@H](CC=C(C=O)C[C@H](C=C(C)CCC=C(C)C)OC(C)=O)OC(C)=O	2356550697	XZOGRCCLWBRJHG-NSOVKSMOSA-N	518.603	4.972	50	1	KJGF	
N#CC1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@@]12C(=O)N(Cc1cnnn1-c1cccc(Br)c1)c1ccccc12	1772623704	RUVXPNOJFPCDDF-YTTGMZPUSA-N	642.477	4.628	50	1	KJGF	
COc1ccc([C@@H]2SCC(=O)N2c2ccc(OCC(=O)N/N=C3\C(=O)N(CN4CCCCC4)c4ccccc43)c3ncccc23)cc1	1911583822	CLMQSVCCKSEKFP-YLXDWAAJSA-N	650.761	4.711	50	1	KJGF	
O=C(Cc1ccccc1)O[C@H]1C=CCC=C2C[C@]34SS[C@]5(CC6=CC=C[C@@H](OC(=O)Cc7ccccc7)[C@H]6N5C3=O)C(=O)N4[C@H]21	2356829490	IYVOVHWWNMKOOI-YMPPRPBTSA-N	638.767	4.681	50	1	KJGF	
CCc1ccccc1C=CC[C@H](C)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)O[C@H](C(N)=O)C(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@H]2OCSSC[C@H]1C1=CCN=C1	2356839531	LVJNIFNCCVTUQE-MAZQCWLRSA-N	873.039	4.781	50	1	KJGF	
CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@@H](Cl)[C@@H](Cl)c1ccccc1	84602276	NIECBBCGLQEPKI-NREVLKKASA-N	513.458	4.640	50	1	KJGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c1C)CC2=O	587489876	FAPOAOSVFMPMRH-LJAQVGFWSA-N	573.111	4.873	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](CBr)(C1(Cl)CC1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963729671	KMDKKEWRQQRXHK-VWLOTQADSA-N	531.834	4.814	50	1	KJGF	
CCCCCCCCCC(=O)O[C@@]12[C@@H]([C@H]3[C@H](OO)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]4[C@]3(O)[C@@H](C)[C@H]1OC(=O)c1ccccc1)C2(C)C	2356445714	LJMGPHPBWGVOEW-ROMCKZPZSA-N	654.797	4.955	50	1	KJGF	
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(OC(=O)c1ccco1)C(=O)CCl	299809675	MCMFCFJBMGDFKH-ZPZHTWQZSA-N	504.982	4.600	50	1	KJGF	
CS(=O)(=O)[C@H](Br)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587359559	IBDJRVDAKUESTO-PUHATCMVSA-N	505.361	4.551	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](CBr)(c1ccc(S(=O)(=O)N3CCCCCC3)cc1)N(C)[C@H](C)C2	962618239	DDQRLASPPDSFSU-NIYFSFCBSA-N	551.547	4.783	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSS[C@H](CCO)c3cc(O)c(OC4CCCCC4)cc3CC[C@@H](OCO)C[C@H]2O)cc(OC)c1O	2356506924	RXNNUHNYCKDZKB-SDYOSMDRSA-N	668.871	4.883	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356816062	YXFDEMWIHUOOAV-UEVMDDLTSA-N	826.030	4.564	50	1	KJGF	
COc1cc2c3c(c1)O[C@@](CCl)([C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OCc1ccccc1)[C@@H](C2)C3=O	587422006	OSHRZLAYMHXPDP-HFNXLGBDSA-N	662.183	4.605	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSSCc3cc(O)c(OC4CCCCC4)cc3CC[C@@H](OCO)C[C@H]2O)cc(OC)c1O	2356358296	YYMPOOYCXLBNNR-SPGPFUFCSA-N	624.818	4.960	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4CCC[C@@]5(CNCCSSCC6(CCCCC6)NC(=N)N[C@@H]2C=CC[C@H]3O)C[C@@H](CCN5)Oc2cc(c(CO)cc2O)C[C@@H]41	2356372278	AZGDSRUGPQJXHV-SUURHGRPSA-N	840.166	4.670	50	1	KJGF	
C[C@@]12CCSSC[C@H](NC(=N)N)CC[C@H]3CSSCC[C@H]4[C@@H](CO)C[C@H]1CC1=C3C(=O)C[C@]142	2356538947	WWUAIFYCTPIOKY-CZIZZHPYSA-N	527.847	4.715	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C[C@H]([C@@H]3CNC(=O)C34CCCCC4)C1)O2	2356856802	SDMWLCFLGFVADQ-NNWZOQOSSA-N	934.052	4.819	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CCC[C@H]([C@@H]3CNC(=O)C34CCCC4)C1)O2	2356811174	BEXUDGXMJBFPBH-OGCZBCJFSA-N	922.041	4.653	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4NC5=C6C7=C4CC=C7[C@@H]4CC[C@@H]7CCC(=C6[C@]74C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)CN5)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356846416	ONTSRKBJDIKACV-ZNIOYVOGSA-N	877.050	4.607	50	1	KJGF	
CCNC(=O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C(C)C)C(c1ccccc1)c1ccccc1	28562951	JDMQDKXQLIRHSY-KGPYPHOUSA-N	583.820	4.863	50	1	KJGF	
CC1=C(C#N)[C@@H](c2ccccc2C(F)(F)F)/C(=C(\O)OCCN2CCOCC2)C(C[S@@](=O)c2ccccc2)=N1	43260466	PZOBDWCMBJHOOY-SRWXXFNNSA-N	559.610	4.967	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NC(=O)CI)cc2)N1	587738130	KFQNHZUKIYEMEX-JEOXALJRSA-N	517.180	4.759	50	1	KJGF	
CCOC(=O)CCc1cc2ccoc2c2c1O[C@H]1O[C@@]3(CSSC4(CCCCC4)[C@@H](CC[C@H](C)CCC[C@@H]3O)NCCO2)[C@@]2(O)C[C@@H]3C=C[C@H](O)[C@H](CO)[C@H]3[C@@]1(O)[C@H]2O	2356359370	JMLMCQHDJHLBTQ-APIMLGKMSA-N	862.117	4.797	50	1	KJGF	
CC(C)[C@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@@H](Cl)c1ccccc1	2356768197	NIECBBCGLQEPKI-SHEVCPOBSA-N	513.458	4.640	50	1	KJGF	
C[C@@H]1Oc2ccc([C@]3(CBr)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cc2NC1=O	587322649	NTBNQFJJZKIRPO-BQGDSSIXSA-N	512.331	4.900	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSS[C@H](CCO)c3cc(O)c(O[C@@H]4CCC[C@H](CCCO)C4)cc3CC[C@@H](OCO)C[C@@H]2O)cc(OC)c1O	2356741022	DFIXHCGHNYARBO-DDGAOGESSA-N	726.951	4.882	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43	2356850740	WRKMUAPGYDXCMV-QPBCTNQDSA-N	771.982	4.606	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC(=CCN4)[C@]4(CCC5(CCCC5)C4)C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356875874	ZGHAFVXOKCMLCC-RTHDANRDSA-N	845.049	4.768	50	1	KJGF	
O=C(NCCSSCCNC(=O)/C(Cc1c[nH]c2ccc(I)cc12)=N/O)/C(Cc1c[nH]c2ccc(I)cc12)=N/O	95573845	SWFUNRDUIVICJZ-IENBMRAWSA-N	804.474	4.918	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@@H](Cl)[C@@H]1c1cccc(Cl)c1	103199312	SIJFCEGUKDOVDI-VXKWHMMOSA-N	513.406	4.874	50	1	KJGF	
Cc1cn([C@H]2C[C@H](NC(=O)c3cccc4ccccc34)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)nc1O	473136922	VDTSJPHWTACTNN-YTFSRNRJSA-N	509.679	4.518	50	1	KJGF	
Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCC(NS(C)(=O)=O)CC3)cc2)n1	1857597335	PNXTVJPPVFEKCU-SNAWJCMRSA-N	532.670	4.680	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@H](O)N[C@@](CCNC)(CCOC)Cc2cccc(c2)C1	2356774938	FRNPQHDUMRSXRQ-NAZXIBKNSA-N	792.115	4.858	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCN[C]4C=C(C=CN4)C4(CCCC4)C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)C(O)=CC(C3CCCCC3)=C[C@@H]12	2356839112	XAZRKNJGNKGSTK-JFPCKSKWSA-N	751.944	4.605	50	1	KJGF	
COc1cccc2c3c(cnc12)CCN[C@@]31/C(=C(/C)NNC(=O)COc2ccc(Cl)cc2C)C(=O)c2ccccc21	963067988	PRJVVKHGQKSOKW-XNOUSZLFSA-N	569.061	4.765	50	1	KJGF	
CNC(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(S(F)(F)(F)(F)F)c1	1857570539	JJPIOPKOYIGQSD-UHFFFAOYSA-N	511.288	4.973	50	1	KJGF	
O=[N+]([O-])c1ccc(COP(=O)(N(CCBr)CCBr)N(CCBr)CCBr)o1	49816812	WBFIMAZXERMECO-UHFFFAOYSA-N	648.909	4.996	50	1	KJGF	
N#CCSc1nnc(Cc2c(NC(=O)CCl)sc3c2CCCC3)n1NC(=O)c1ccc(Cl)cc1	72173595	WRPCQNMNBWSPBJ-UHFFFAOYSA-N	535.482	4.639	50	1	KJGF	
Cc1cc(C)c2c(NC(=O)CCl)c([C@]3(C)N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)sc2n1	962982188	WLAGMNAVCYBVHE-WHEQGISXSA-N	514.381	4.884	50	1	KJGF	
Cc1ccc(S(=O)(=O)Oc2cccc(/C=C(\C#N)C(=O)Nc3nnc(-c4cccs4)s3)c2)cc1	1911575140	XTTGNALDWXZONV-SFQUDFHCSA-N	508.606	4.888	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(C)O)CCC=C(C)CNCC	2356372471	FRTAZEZKHUPGJB-RTMXLORFSA-N	529.762	4.560	50	1	KJGF	
NC1=C2CSSC[C@H](CO)[C@H](O)[C@H](Oc3cc4c(cc3O)CCC3=C[C@@H]5C#C[C@H](CCO)CCCC[C@H](O)[C@@H]5[C@H](O)C[C@@H]34)C[C@H](Cc3ccc[nH]3)C2=CCN1	2356850331	PPLGOJCIHCONAE-KYYLMMSTSA-N	792.077	4.671	50	1	KJGF	
CCCOc1c(C(=O)N/N=C/c2cccc(OC)c2)sc(C(=O)N/N=C/c2cccc(OC)c2)c1OCCC	49695430	OOKZWPYERQRHHA-YAGSLNJISA-N	552.653	4.871	50	1	KJGF	
COC(=O)c1ccc(-c2cccc(-c3ccc(C(=O)OC)cc3)c2NNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1	98209113	LVYKNIDQFONGOK-ZEZDXWPOSA-N	602.713	4.763	50	1	KJGF	in-vitro
C[C@]1(OC(=O)C(=O)N(Cc2ccccc2)Cc2ccccc2)CC[C@@H]2C[C@@H]1OO[C@@]2(C)CS(=O)(=O)c1ccccc1	169370900	YILSWWSTQXMWPI-FGZLLGSBSA-N	577.699	4.880	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C=O)=COc1c(CSc3nncn3C)cc(Cl)cc12	587847680	VDUGOIAKSWQIAJ-DAOPMYJZSA-N	549.853	4.915	50	1	KJGF	
CN1C(=O)[C@]2(C(C#N)=C(N)OC3=C2C(=O)CC(CCCBr)(CCCBr)C3)c2ccccc21	103194950	BOQIAMZTMAOHFS-DEOSSOPVSA-N	563.290	4.578	50	1	KJGF	
CC(=O)N1CCN(CCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1	137637043	ABWYMWFRPOAKSW-UHFFFAOYSA-N	510.675	4.714	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OC)[C@@H]2C=CC[C@](C)(O)[C@@H]2O3)O1	2356589076	RYWVRHIIKGLINK-JKRFGTDDSA-N	625.674	4.923	50	1	KJGF	
C=CC(=C)[C@H](C[C@]1(C)[C@H](C)[C@H](O)[C@H](OC(=O)C=CC=CCCCCC)[C@]23C(=C[C@H](O)C[C@H]12)[C@H](OC(C)=O)O[C@H]3OC(C)=O)OO	2356616863	IXYXKSAIWQZQMQ-VZRCATHFSA-N	632.747	4.701	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@@]2(O)CCNC)CCC=C(C)C	2356778197	ORQJCJRNAXOFFO-NTUMTVFPSA-N	553.784	4.582	50	1	KJGF	
CCc1ccccc1C=CC[C@H](C)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@]2(C=O)OCSSC[C@H]1c1cc[nH]c1	2356837025	LGBBIVRQFNNGQS-SXGNHXHGSA-N	916.040	4.790	50	1	KJGF	
COc1ccccc1C(=O)[C@H](Br)[C@]1(c2ccccc2OC)c2ccsc2CCN1C(N)=O	962697196	FQBFGTFNCVVZID-UPVQGACJSA-N	515.429	4.592	50	1	KJGF	
COCCOc1ccc(NC(=O)N(O)[C@@H]2N(c3ccc(OCCOC)cc3)C(=O)N(CC(=O)N/N=C/C=C/c3ccc(C)o3)C2(C)C)cc1	1772636357	DRYNEKJTCKZDRS-NHEZBNMHSA-N	678.743	4.724	50	1	KJGF	
COc1ccc([C@H]2[C@@H](Cl)C(=O)N2n2c(CSc3nnc(-c4ccncc4)o3)nc3ccc(Br)cc3c2=O)cc1	49850510	QSOPOCNBJRALCT-YADHBBJMSA-N	625.892	4.732	50	1	KJGF	
O=C(N[C@@H](Cc1ccccc1)C(=O)NN(CCc1ccccc1)C(=O)/C=C/S(=O)(=O)c1ccccc1)OCc1ccccc1	73386181	AXOUOXVYZBCXPK-PXYSSMKDSA-N	611.720	4.614	50	1	KJGF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(CCl)CC12CC3CC(CC(C3)C1)C2	963687024	MSIDRCFKRMHTSQ-YFQWSKGNSA-N	537.100	4.841	50	1	KJGF	
CC[C@@H]1C#C[C@@H]2C=C3CCc4cc(O)c(O[C@@H]5C[C@H](Cc6ccc[nH]6)C6=CCNC(N)=C6CSSC[C@H](CO)[C@@H]5O)cc4[C@@H]3C[C@H](O)[C@@H]2[C@H](O)CC[C@@H](NC[C@H](C)O)C1	2356825476	HSNUYJGPKQAPRY-QNQGXBMYSA-N	849.173	4.648	50	1	KJGF	
CNCC[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@H]2OCSSC[C@@H]1C1=CCN=C1	2356871738	YKPUCUNPKGOVDF-ZPPBKUFASA-N	845.029	4.954	50	1	KJGF	
CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C	26727997	MXKSHMATDQKZDB-ZYADHFCISA-N	717.908	4.966	50	1	KJGF	
CS(=O)(=O)c1ccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587359726	ILCUEVNSHBKPGZ-GMAHTHKFSA-N	505.361	4.584	50	1	KJGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)([C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OCc1ccccc1)O2	587373947	UUFMBAULGDRMQB-LGMRRTRYSA-N	649.188	4.705	50	1	KJGF	
C=CCOC(=O)[C@@H]1Cc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2[C@@](C(=O)OCC)(/C(C#N)=C/N(C)C)N1	963166575	XTHJPUCDMJGVNK-NXGXBBKMSA-N	615.734	4.694	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@H]3CNC(=O)C34CCCCC4)C=C[C@H]1CNC)O2	2356827657	INYNKHCCDLVJFM-ITCLLICGSA-N	977.121	4.648	50	1	KJGF	
COc1ccc([C@H]2C[C@@H](C(=O)NCCSSCCN(C)C)CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C2)cc1	618017212	IZQSDAGTJDHNTH-RBUKOAKNSA-N	622.662	4.561	50	1	KJGF	
CCS(=O)(=O)NNC(=O)/C(CCC=C(C)C)=C1\[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C	653730870	SKHMWIVKOFEUCI-CAAALTLWSA-N	622.869	4.552	50	1	KJGF	
N#CC1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@]12C(=O)N(Cc1cnnn1-c1ccccc1Cl)c1ccccc12	1772626856	QHBQYGVTIRUIMH-JGCGQSQUSA-N	598.026	4.518	50	1	KJGF	
CCOC(=O)CCc1cc2ccoc2c2c1O[C@@]13C=C[C@H]4SSC5(CCCC5)[C@@H](CC[C@H](C)CCC[C@H](O)[C@@]4(O1)[C@@]1(O)C[C@@H]4C=C[C@H](O)[C@H](CO)[C@H]4[C@@]3(O)[C@@H]1O)NCCO2	2356359818	SXETYULRCHAYJJ-WIDNGCEHSA-N	872.112	4.715	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)[C@H]1CC[C@]2(CO)O[C@@H](O3)[C@H](O)[C@@]1(O)[C@@H]2O	150344707	RNCHQJBOQOEUIX-MPTGHAHSSA-N	873.059	4.927	50	1	KJGF	biogenic,in-vitro
CCOC(=O)O[C@H](C)OC(=O)CNC(=O)[C@@H](CSSC[C@H](CCSC)NC(=O)O[C@H](C)OC(=O)C(C)C)Cc1ccccc1	473156882	TXIULPDGSSUSCN-KOVSNXQUSA-N	676.876	4.798	50	1	KJGF	
CS(=O)(=O)c1ccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587359722	ILCUEVNSHBKPGZ-GGAORHGYSA-N	505.361	4.584	50	1	KJGF	
CCOC(=O)CCc1cc2ccoc2c2c1O[C@H]1O[C@@]3(CSS[C@]4(CC[C@]5(CCC[C@@H]5O)C4)[C@@H](CC[C@H](C)CCC[C@@H]3O)NCCO2)[C@@]2(O)C[C@@H]3C=C[C@H](O)[C@H](CO)[C@H]3[C@@]1(O)[C@@H]2O	2356563094	PTFOSNMEKYUVJK-MRZHQYENSA-N	918.181	4.548	50	1	KJGF	
CC(C)(O)C=CC[C@](C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@H]([C@]3(C)CC[C@H]([C@@](C)(O)CC=CC(C)(C)OO)O3)O2)O1	2356635028	QLFRXAKUUDRERJ-QTVLXCHESA-N	540.738	4.843	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@]2(C=O)OCSSC[C@@H]1C1=CCN=C1	2356854146	RLXFJNFULVMJHU-ZZTDLHMNSA-N	829.970	4.934	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSSC[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@@]6(CO)CC[C@H]([C@@]41C2)[C@@](O)([C@@H]5O)[C@@H]6O)NC3	2356862986	VDDQLUQODQCBLD-PSLKWCQKSA-N	925.135	4.973	50	1	KJGF	
CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccc(I)cc3)ccc21	1857757392	PYJINMPCFFAKJA-HHHXNRCGSA-N	587.433	4.621	50	1	KJGF	
COC(C)(C)[C@@]1(CBr)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C	963928540	MVKVRLIAIOPBHA-JOCHJYFZSA-N	508.848	4.844	50	1	KJGF	
CC1(C)C[N@@]1[P@](=O)(NC(=O)OCC/N=C1/C(O)=C(Cl)/C(=N\CCOC(=O)N[P@@](=O)([N@]2CC2(C)C)[N@@]2CC2(C)C)C(O)=C1Cl)[N@@]1CC1(C)C	1857561943	GETOVEGRORMMSH-ZKSSRMNGSA-N	753.562	4.944	50	1	KJGF	
C/C(=N\NC(N)=O)c1ccc(NC(=O)Nc2nc(C)c(C(=O)NCc3ccc(Cl)cc3Cl)s2)cc1	49867134	AXPXSPGTACKPRB-KNBZMSCYSA-N	534.429	4.725	50	1	KJGF	
C[C@]1(CS(=O)(=O)c2ccccc2)OO[C@H]2C[C@H]1CC[C@@]2(C)OC(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1	169328348	YILSWWSTQXMWPI-NDRLXADCSA-N	577.699	4.880	50	1	KJGF	
C[C@@H]1Oc2ccc([C@@]3(CBr)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cc2NC1=O	587322652	NTBNQFJJZKIRPO-WJKHFQGYSA-N	512.331	4.900	50	1	KJGF	
CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C/C(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	1772647389	FBYHABBVWSVRQC-XIOXGIFKSA-N	569.618	4.822	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@]2(C=O)OCSSC[C@@H]1c1cc[nH]c1	2356811666	BFVBXUYYOWWIEY-UPFQCTIJSA-N	871.987	4.909	50	1	KJGF	
O=C(Nc1ccc(C(=O)NCCN2CCCCC2)cc1)Nc1ccc(N(CCCl)CCCl)cc1	66105150	GTVXAHMSOQSQMR-UHFFFAOYSA-N	506.478	4.830	50	1	KJGF	
Cc1cc([C@@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(S(N)(=O)=O)cc1	587842305	UFHXNDLFWNNGRL-JCQPUDPBSA-N	540.886	4.660	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)CCC=C(C)C	2356358606	SIXWZWKCKRDBBQ-VOTJZXGOSA-N	597.837	4.598	50	1	KJGF	
C[C@@]1(O)CCC[C@@H]2c3c(c4c5oc(c(Cc6ccc(NO)cc6)c(=O)c5c3OC3CCCC3)[C@H](O)C[C@@](CO)(N=C(N)N)CSSC4)O[C@@H]21	85594346	SHDKRUHSWVWYEY-GUCAILOVSA-N	712.891	4.609	50	1	KJGF	biogenic,in-vitro
O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12CC3C[C@H](C1)C(I)[C@H](C3)C2	101415743	RTVFEMSFRIRUKX-SGIBPSMWSA-N	586.518	4.572	50	1	KJGF	
CCOC(=O)CCCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O	170070997	MCYWHNGDOZVYDQ-JTQASVMASA-N	732.058	4.650	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]43	2356440037	KPRVVEOUCCNMJC-MRDULSPTSA-N	801.000	4.521	50	1	KJGF	
CNCc1ccc(CO)c(C[C@@H]2CNC(=N)N[C@]23CCCC2=C4C[C@H]5C[C@H](CO)[C@H](CCCO)[C@@]4(CC2=O)[C@@]5(C)CCSSC3)c1	2356651547	RJHAAFQEDIIWOP-ZRXJSYJCSA-N	670.986	4.562	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SS[C@H]1NC2=C4C5=C1CC=C5[C@@H]1CC[C@@H]5CCC(=C4[C@]51C[C@@]1(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]1O)CN2	2356862925	VCSDUHZBOWAMRT-MDTOGNNMSA-N	935.130	4.748	50	1	KJGF	
CCOC(=O)[C@]1(C(F)(F)P(=O)(OCC)OCC)C(C#N)=C(N)Oc2c1c(C)nn2-c1cccc(Cl)c1	103950740	GUIHUICTNIDNIX-NRFANRHFSA-N	544.879	4.580	50	1	KJGF	
CCCCCCCCCCCCCCCCOC[C@@H](CCl)O[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O	195502943	NKASHFOXPIXFGC-GVPWJHIJSA-N	720.134	4.801	50	1	KJGF	
COc1cc(N[C@@H](C)CCCNC(=O)NNC(=O)Nc2ccc(Br)cc2)c2ncccc2c1	1772592138	CBABQTCFKTZTMD-HNNXBMFYSA-N	515.412	4.622	50	1	KJGF	
CC(/C=C/[C@@H]1[C@@H](C(C)(C)O)CC[C@@]1(C)O)=C\[C@H]1C[C@@]23[C@H](OCCC[C@@H]2/C(=C(\C)C=O)CC[C@]3(C)O)O1	1772606524	MLRXRWCMXVLVFM-HRMJWAHMSA-N	502.692	4.625	50	1	KJGF	
C/C(C=O)=C1\CC[C@](C)(O)[C@]23C[C@H](/C=C(C)/C=C/[C@@H]4[C@@H](C(C)(C)O)CC[C@@]4(C)O)O[C@H]2OCCC[C@H]13	1772619294	MLRXRWCMXVLVFM-ZLUHWSSTSA-N	502.692	4.625	50	1	KJGF	
C[C@]1(O)CCC[C@@H]2c3c(c4c5oc(c(Cc6ccc(NO)cc6)c(=O)c5c3OC3CCCC3)[C@H](O)C[C@](CO)(NC(=N)N)CSSC4)O[C@@H]21	2356445047	SHDKRUHSWVWYEY-FMLIULRNSA-N	712.891	4.818	50	1	KJGF	
CC1(C)[C@@H](Br)CC[C@]2(C)C3=CC[C@](C)([C@H](Br)COS(=O)(=O)O)C[C@@H]3[C@H](O)C[C@@H]12	2356658113	GRKSCRUIKNMSSP-IQWVPMBOSA-N	544.346	4.883	50	1	KJGF	
C=C1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CC)C(=O)SCCl	27195004	FAJQPPILIZSMSG-MXHGPKCJSA-N	515.018	4.619	50	1	KJGF	
C[C@]1(c2ccc(N3CCN(C(=O)CCl)CC3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331335	JFILAYWFUHEOPO-IXCJQBJRSA-N	526.967	4.832	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356310669	BVRWUSZFLOGZJD-RDPBFAOESA-N	712.894	4.947	50	1	KJGF	
CC=C(C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](OC(C)=O)C[C@H](C)[C@](C)(C[C@H](OC(=O)[C@H](C)CC)C3=CC(=O)OC3)[C@@H]12	2356345970	FSGBQFACPORIQG-PNDNBXRCSA-N	669.208	4.603	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@H]([C@@H]2Cc3c4cc(c(OCNC5CCCCC5)c3O[C@H]2O)CC#Cc2c(ccc(O)c2OCO)CCC(=O)C[C@H](O)CC4)CNC(=N)N1	2356669613	HUCDOLTYBVLQHS-FOGPIBTJSA-N	811.080	4.792	50	1	KJGF	
CCO[P@](=O)(F)CCC(=O)NCCCNS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34	43938985	DEWUVQLTIDXRDE-XIFFEERXSA-N	504.520	4.958	50	1	KJGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O	150560838	DQAYLDZTKBLPGF-YZBUDRBASA-N	875.895	4.865	50	1	KJGF	
CC(=O)c1ccc2c(c1)[C@](CCl)(c1ccc(NC(=O)C3CC3)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962619744	GTPMBSWKKUPOBR-FIPFOOKPSA-N	527.017	4.967	50	1	KJGF	
CC(=O)c1ccc2c(c1)[C@]1(c3ccccc3OCC[C@@H]1Br)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962630483	PAEJYPGNAWYBII-YBXDKENTSA-N	530.415	4.925	50	1	KJGF	
C[C@@H]1CC(C)(C)N[C@H](C[C@@H](O[P@@](=O)(N(CCCl)CCCl)N2CCOCC2)c2ccccc2)O1	14243576	LQKJHUYQOOLBBZ-DPPWOKFPSA-N	522.454	4.857	50	1	KJGF	
CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2NNC(=O)c2ccncc2)cc(C(C)(C)C)n1C	113479350	KLWISKKFHVSWFI-DFKUXCBWSA-N	516.568	4.836	50	1	KJGF	
Cc1ccc(Cl)cc1-n1nncc1CN1C(=O)[C@]2(C(C#N)=C(N)Oc3c(N)cc4nc5ccccc5nc4c32)c2ccccc21	1772626940	UXSFZJNHYIBHFB-XIFFEERXSA-N	612.053	4.827	50	1	KJGF	
CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]2(C)[C@H](CC(=O)C(C)=CC(=O)O)C(C=O)=CC[C@@H]2C1(C)C	2356786125	ZBCQOBMZJYHEPP-KNEDSXBFSA-N	528.642	4.930	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356816060	YXFDEMWIHUOOAV-JIEFPICMSA-N	826.030	4.564	50	1	KJGF	
CCOC(C)(C)/C=C(\C#N)C(=O)N[C@H](C)Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	149452516	PTHYZAKMYJLMJF-XWALVKJWSA-N	543.603	4.777	50	1	KJGF	
COc1ccc(Nc2nc(NCCNCCO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)nc(N3CCCCC3)n2)cc1	150524684	XTBVHJOTKDRFPU-TWKPWKJMSA-N	653.825	4.840	50	1	KJGF	
CC(C)CN(c1nc(C(=O)NNC(=O)[C@@H](CC2CC2)NC(=O)c2cc3cc(OCCN4CCCCC4)ccc3o2)cs1)C1CC1	206845992	VHHSNBXOZUVTSA-AREMUKBSSA-N	636.819	4.739	50	1	KJGF	
CCN(CC)S(=O)(=O)c1ccc([C@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587843076	YJGKYOYWCWEANM-QKKBWIMNSA-N	548.316	4.791	50	1	KJGF	
COc1cccc([C@@]2(CBr)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c1F	962931636	XPGCKHDEFXAVHA-GBXCKJPGSA-N	502.336	4.570	50	1	KJGF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](N)C(C)C)C(C)(C)C	1857582585	VDBKOOGLFKOROO-JFKVGHNISA-N	804.002	4.746	50	1	KJGF	
CC(C)=CCc1c2c(c(O)c3c1O[C@@]14C(=C[C@H]5C[C@H]1C(C)(C)O[C@@]4(CC=C(C)C=O)C5=O)C3=O)C[C@H](C(C)(C)O)O2	2356387369	QOSIIPFIQGNGLK-BMJLZCDFSA-N	562.659	4.517	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc2c(cn1)CC[C@@H]1CCC[C@@]21C[C@@]1(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]1O	2356761531	NEMXVFFVSROUNB-MACOTQCJSA-N	873.059	4.709	50	1	KJGF	
CCCCCC[C@@H]1Cc2cc(O)c3c(C)c2[C@H](O1)[C@@H]1[C@H](OC)C=C(CO)[C@@H]2CC(C)(C)[C@]2(O)[C@@H](O)C[C@]1(C)OOC3=O	2356665554	MFHAAVYSAAPBIZ-HQNQUGPKSA-N	588.738	4.606	50	1	KJGF	
COc1ccc([C@@]2([C@@H](C)Br)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1OC	962930794	WMTIXWYGHMWDEK-WKAWXIHRSA-N	528.399	4.828	50	1	KJGF	
COc1cc(-n2nncc2CN2C(=O)[C@@]3(C(C#N)=C(N)Oc4c(N)cc5nc6ccccc6nc5c43)c3ccccc32)c(OC)cc1Cl	1772617462	WBBADYMWVDDVPJ-UUWRZZSWSA-N	658.078	4.536	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCCCC1)C3	2356725276	BUXGWMCYDINRNT-STUDGDRNSA-N	743.850	4.974	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4c(c3)=CCN=4)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@H]([C@](C)(O)[C@@H]2CCN(CCCOC)[C@H](CC)C2)O3)O1	2356846935	ORZWFROTDZKFPF-LOXODTEUSA-N	869.065	4.803	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C[C@@]3(O)[C@@H](O)[C@H](Oc4cccc5c4C(=O)[C@]4(CSSCNc6cc1ccn6)C(O)=CC(Cc1cccc(CO)c1)=C[C@@H]4C5=O)O[C@H](CO)[C@H]3O)C2	150344697	YSBJTYPATXCZQI-NEQJGGKTSA-N	871.043	4.991	50	1	KJGF	biogenic,in-vitro
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(O)c(CNC(=O)CCl)c2)N1	587685509	QYFHKRJGNREBST-SGANQWHYSA-N	517.826	4.975	50	1	KJGF	
COC(=O)[P@@](=O)(OC)OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O	195763876	DLNDONLSMKZXLS-PNHFVCBBSA-N	783.983	4.540	50	1	KJGF	
C[C@@H](Br)[C@@]1(c2ccc(OCC(=O)O)cc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962956716	MGIOVCSXJZHHNG-CMJOXMDJSA-N	528.365	4.847	50	1	KJGF	
COc1cc(-n2nncc2CN2C(=O)[C@]3(C(C#N)=C(N)Oc4c(N)cc5nc6ccccc6nc5c43)c3ccccc32)c(OC)cc1Cl	1772617461	WBBADYMWVDDVPJ-UMSFTDKQSA-N	658.078	4.536	50	1	KJGF	
CC(C)(O)[C@@H]1Cc2c(c3c4oc(c(Cc5ccc(NO)cc5)c(=O)c4c2OC2CCCC2)[C@@H](O)C[C@@H](NC(=N)N)CSSC3)O1	2356292003	CIEYXJBPYPMRRK-DKLXNKCPSA-N	656.827	4.751	50	1	KJGF	
C/C1=C/[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O	169306232	IOPJCAMLFOCAHK-GOTPHUBHSA-N	675.763	4.508	50	1	KJGF	
CCN(c1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1)S(C)(=O)=O	587369992	SKCAIBZEVSZGMF-ILBGXUMGSA-N	503.979	4.810	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)CCC=C(C)CN[C@H](C)CCOC	2356662284	JPBXWYMLMHUNMH-UQYZVXSCSA-N	660.937	4.529	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(O2)[C@H]2C=C[C@H]([C@@H]3CNC(=O)C3)[C@H]1C=C[C@@H]2NC1CCCC1	2356849748	PXPZHNBXDVMLKS-NDJVHPEYSA-N	987.116	4.565	50	1	KJGF	
CC(C)(C)OC(=O)N1CC[C@@H]1[C@@]1(CCl)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963420271	VSCPHDOYKTWVHU-TYPXCFOJSA-N	524.017	4.763	50	1	KJGF	
O=c1nc2oc(CCCCl)c(C#CCCCCCl)c2cn1Cc1cn(-c2ccc(F)cc2)nn1	1772574965	HTYUMNMRDXPESD-UHFFFAOYSA-N	502.377	4.690	50	1	KJGF	
C[C@@H]1Cc2c3c(c(Cl)c(O)c2C(=O)O1)O[C@@]1(C)[C@@H](C3)[C@]2(C)[C@@H](Cl)[C@@H](Cl)C(=O)C(C)(C)[C@H]2C[C@H]1O	2356797231	NRHSHMGYZPIQPR-WDLZTKAZSA-N	531.860	4.668	50	1	KJGF	
C[C@]1(O)CCC[C@@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@H](c3ccc(NO)cc3)C=C[C@]6(O)C[C@](CO)(NC(=N)N)CSS[C@@H]4CO)O[C@@H]21	2356766154	MLUCUBPKSJRFCH-ILABPXROSA-N	766.939	4.617	50	1	KJGF	
COC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(Br)C1=O	43278592	CYYYQAMVGBIIMS-HXUWFJFHSA-N	616.380	4.724	50	1	KJGF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CI)c(N3C(=O)c4ccccc4C3=O)c2c1	587621097	NXEHBLXYDMOONS-UHFFFAOYSA-N	632.392	4.621	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H]1[C@H]3C(=O)[C@H](Br)[C@H]4[C@H]3C[C@@H]1[C@H]4[C@H]2Br	587683292	OKFKECULRGSCEP-IPBNJAKMSA-N	548.088	4.556	50	1	KJGF	
CCn1cc(C(=O)N/N=C/c2ccc(F)cc2)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21	1911578025	WNAIKTUUNAMERP-JGMDMLBRSA-N	505.619	4.644	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@@]13C4=CCNC5=C4C(=C[C@H]12)C[C@@H](N5)SSC[C@@]12C(=O)c4c(cccc4C(=O)[C@@H]1C=C(Cc1cccc(CO)c1)C=C2O)O[C@H]1O[C@@]2(CO)CC[C@@H]3[C@](O)([C@@H]2O)[C@H]1O	2356844450	NVDYLXWZZWWRGL-YEOVADKKSA-N	935.130	4.892	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)NCC=C2[C@H]2C=C(C=C(N)N2)CC[C@H]2O[C@@]24CCCC[C@H]3[C@H]1OC4=O	2356873713	YHXGRIMONXRSKS-SHAZWCQBSA-N	706.887	4.629	50	1	KJGF	
CC(C)(C)OC(=O)N[C@@H]1CC[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)[C@H](Br)C1	962924840	HJGADUNBMGCLBI-YLANWXBJSA-N	547.446	4.819	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(CCl)C3CCC3)c(O)c2C(=O)O1	962964449	FZKDFQKGXHNSQL-LYVVHSICSA-N	518.393	4.533	50	1	KJGF	
O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(-c2ccc(O)cc2)cc1	40406120	DYUYYJPMFNOQDG-AUEPDCJTSA-N	506.150	4.759	50	1	KJGF	
CC1(C)[C@H]2C[C@@H](O)[C@@H]3C[C@@](C)([C@@H](Br)COS(=O)(=O)O)CC=C3[C@]2(C)CC[C@H]1Br	49766640	GRKSCRUIKNMSSP-GLVCTKENSA-N	544.346	4.883	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H](CCCO)C3=C(C=O)CCC[C@@H]3C[C@]2(O)CCNC)[C@@H]1O)CC/C=C(\C)CN[C@H](C)CCOC	85544314	LCJRIEFNLOXWQC-LQYBCVAESA-N	656.949	4.945	50	1	KJGF	biogenic,in-vitro
CCS(=O)(=O)c1ccc([C@@]2(CBr)CC(=O)c3cc(C)cc(N)c3O2)c(Cl)c1Cl	587408500	HBFBPRZIUKZJTH-IBGZPJMESA-N	507.233	4.933	50	1	KJGF	
CO[C@H]1C[C@@H](C)Cc2c(O)c(cc3c2OOC(C)(C)OC3)NC(=O)C(C)=CC=C[C@@H](OC)[C@@H](OC(=N)O)C(C)=C[C@@H](C)[C@H]1O	2356570340	DWDQGFVTMMHDIO-IDSVPPODSA-N	618.724	4.843	50	1	KJGF	
C=C(/C=C/C=C(/COC[C@H](O)CO)[C@@H]1CC[C@]23[C@H](/C(=C(/C)C=O)CC[C@@]2(C)O)[C@H](CCO)CC[C@@]13O)CCC=C(C)C	85544428	FUMXMYVRKJLHII-NRBMGLCWSA-N	586.810	4.738	50	1	KJGF	biogenic,in-vitro
CCOP(=O)(OCC)C(F)(F)[C@]1(C(F)(F)F)Nc2cc(-c3ccc(OC)cc3)nn2C(N)=C1C#N	103950457	CEYBUUZEFCWGOO-SFHVURJKSA-N	521.383	4.795	50	1	KJGF	
Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)/C(=C\C#N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O	195772076	SQJCSVASMHMSKO-SDLCHCISSA-N	507.780	4.605	50	1	KJGF	
CN1C(=O)CCc2cc([C@@]3(CCl)c4[nH]c5ccccc5c4C[C@@H]([C@@H](O)CC(=O)O)N3C(=O)OC(C)(C)C)ccc21	963064289	GVCNRGPDJOGUMS-JYUFKMNQSA-N	568.070	4.557	50	1	KJGF	
COc1ccc(-c2cc(C(=O)NCCSSCCNC(=O)c3cc(-c4ccc(OC)cc4)on3)no2)cc1	1857551631	HZONQKWPPIJWRR-UHFFFAOYSA-N	554.650	4.555	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCCO)c(=O)oc5cc1O2)[C@@H]43	2356299582	FAAZBLFEZRXXSX-WUKBWXOSSA-N	859.080	4.520	50	1	KJGF	
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@]4(CC[C@H](C)[C@@H]5CCOC[C@]5(CCO)CSSCO4)[C@@H](O)[C@@H]3O)cc(C(=O)O)cc2c1O	2356355160	DQEXUYQHODRFQV-OIEIGILSSA-N	802.961	4.820	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@H]2[C@@H]3Cc4c5cc(c(c4O[C@H]3O)OCNC3(CC#C[C@@H]2NC(=N)N1)CCCCC3)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@H](O)CC5	2356769080	WFSQGLRSPWTTNS-KWFPOXPNSA-N	847.113	4.938	50	1	KJGF	
COc1ccc([C@@H]2C(C#N)=C(/N=C/c3ccccc3)Oc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc32)cc1	84668560	PNXREOBGTUUIBY-MIHYEXDHSA-N	543.630	4.921	50	1	KJGF	
CC(C)(/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCOCC1	207327461	NZIQNLGMMJGSQU-OILDRBDJSA-N	610.694	4.559	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cccc(F)c3F)cc2)c2c(N)ncnc21	211041991	ZYEDVNPMLFQSQS-UMSHPIDHSA-N	541.562	4.997	50	1	KJGF	
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](Br)c2ccccc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587283377	RVYFYSBBNFALKR-IZYGBDRKSA-N	725.972	4.581	50	1	KJGF	
COC(=O)[C@@H](CSSC[C@H](NCCC(=O)c1sccc1Br)C(=O)OC)NCCC(=O)c1sccc1Br	72113971	PYSOJDWXEYPWEF-IYBDPMFKSA-N	702.534	4.824	50	1	KJGF	
C=C(CO)[C@@H](CC[C@]1(C)O[C@@H]([C@](C)(O)[C@@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)C[C@H]1O)OC	139883779	GEFRBFJCRDBHAZ-VKHGRQBQSA-N	633.661	4.586	50	1	KJGF	
CC(C)[C@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)NNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc2c1)C(=O)NNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C	150549213	WUAHGQMFYMBOHW-YKKXUYLKSA-N	957.180	4.833	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(Cc2ccccc2)c1=O	170070957	GDUDOYNDZCGTDX-VLVHCFGSSA-N	679.985	4.575	50	1	KJGF	
COc1cc(N[C@H](C)CCCNC(=O)NNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c2ncccc2c1	1857758178	ARDDOEZBHBPREH-XLNAKTSKSA-N	515.536	4.887	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@H]1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C	84653068	TYOCXMRHEWJQQB-IQEGRXIQSA-N	719.883	4.833	50	1	KJGF	
N=C(CCl)NCCCNc1c2c(c(NCCNC(=N)CCl)c3sccc13)C(=O)c1ccccc1C2=O	473120373	CRLVTKYVYLQCSI-UHFFFAOYSA-N	545.496	4.502	50	1	KJGF	
COc1cccc2cc([C@]3(CBr)N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)oc12	587674657	YQIWLDWQKKSJPZ-FIKIJFGZSA-N	511.185	4.876	50	1	KJGF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(CBr)c1ccc(S(C)(=O)=O)cc1	961751566	RWBBPLCFSCLBBC-VWLOTQADSA-N	535.504	4.880	50	1	KJGF	
CN1C(=O)CCc2cc([C@@]3(CBr)c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)ccc21	962628502	AZWDRYXNVPBOGH-SVEHJYQDSA-N	516.483	4.981	50	1	KJGF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]1(CCl)CC12CC3CC(CC(C3)C1)C2	963687022	MSIDRCFKRMHTSQ-DONSGDOASA-N	537.100	4.841	50	1	KJGF	
COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(=O)OCCl)c(C)c4c(c3[C@@H](COC1=O)N1[C@H]2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@H]1C#N)N2C)OCO4	2356747204	XNKBGTRNSVZEGA-WVXUNGMMSA-N	821.305	4.773	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]43	2356850739	WRKMUAPGYDXCMV-CEEXTCFRSA-N	771.982	4.606	50	1	KJGF	
CCCC=C1OC(=O)C2=C1CC[C@H]1[C@H]2[C@]23CC[C@H]1C1=C2C(=O)OC3=CC[C@H](C)[C@H](O)SSCNC2=CC(=CCN2)[C@@H]1CN1C(=O)C=CC1=O	2356864004	UUBIRLJIZSLIGH-OFRCZQIOSA-N	703.883	4.896	50	1	KJGF	
Cn1ccc(CNCCCCCCNCCSSCCNCCCCCCNCc2ccn(C)c2)c1	28219571	HELFUWZPTNQJIX-UHFFFAOYSA-N	536.900	4.924	50	1	KJGF	
COc1cc(C[C@@H]2[C@@H](O)CSS[C@@H](CCO)c3cc(O)c(O[C@H]4CCC[C@@H](CCCO)C4)cc3CC[C@H](OCO)C[C@H]2O)cc(OC)c1O	85595624	DFIXHCGHNYARBO-UFIFZUMASA-N	726.951	4.882	50	1	KJGF	biogenic,in-vitro
COc1ccc2c(c1OC)[C@@](CSC#N)(c1ccccc1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963779562	WIBFUMKTBQFROA-GDLZYMKVSA-N	527.602	4.616	50	1	KJGF	
CC[C@@H](OC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	29248767	MGSPHMBCRRLIQE-UKILVPOCSA-N	613.494	4.509	50	1	KJGF	
CC[C@H](O)[C@]1(CC)C[C@@H](C)[C@](O)([C@]2(C)C[C@H](C)[C@@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H]3O[C@@H](CC(=O)OO)[C@H](C)C[C@@H]3C)O2)O1	49889468	QYWGMFHIXAJJEG-KEFJCSOTSA-N	628.844	4.899	50	1	KJGF	
CC(C)[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCCN[C@H](C(=O)OC(C)(C)C)[C@@H](O)[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	195272887	KMDQBFPGNZUGKD-IZDFJKFPSA-N	922.279	4.694	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(CBr)c1scc(Br)c1Br	961948337	GNAPDIPOGDJUJR-ISJBWFOZSA-N	714.274	4.603	50	1	KJGF	
Cn1c(=O)c([C@]2(CCl)c3ccccc3C[C@@H](C(=O)O)N2C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(N)n(Cc2ccccc2)c1=O	962719510	WZFCJNWAQLZXAF-GCBNJDDTSA-N	769.249	4.777	50	1	KJGF	
CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccccc3OC)[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]2OC(=O)O[C@]21C	1857627212	ZVBIOTUAKGWELK-NPTGAYFGSA-N	993.202	4.570	50	1	KJGF	
C=C([C@H](C[C@@H]1OC(C)(C)OC1(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@H](Cl)[C@](C)(O)[C@@H](OC(C)=O)[C@H]1OC(=O)C(C)=CC	2356679183	JIHYOJNHWUMSKV-HHTNGIOHSA-N	585.134	4.929	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC5=C(CN4)[C@@H]4C[C@@H]6CCC[C@@]56[C@H]5[C@H](C4)[C@@H]4CC[C@@]6(O3)O[C@@]4(CO)[C@H](O)[C@@]5(O)[C@@H]6O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356811037	BDNMCGRWYJHKLI-FVJMHWDJSA-N	881.082	4.624	50	1	KJGF	
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@@H](CCCl)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@H]1C2	169979035	XDOCLNUXJQEBKF-TZVJTTLPSA-N	650.025	4.896	50	1	KJGF	
COc1cccc([C@@H](c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)N(CCCl)CCCl)c1	473084170	QRVMFYQZOURRSY-QHCPKHFHSA-N	500.378	4.751	50	1	KJGF	
COc1ccc(S(=O)(=O)Oc2ccccc2/C=C(\C#N)C(=O)Nc2nnc(Cc3ccc(F)cc3)s2)cc1	1911572585	UPCOZIJYIOBADJ-XDJHFCHBSA-N	550.593	4.590	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSSCc3cc(O)c(O[C@@H]4CCC[C@H](CCCO)C4)cc3CC[C@@H](OCO)C[C@H]2O)cc(OC)c1O	2356775062	GUACWZSDWYKWTP-NARZFPHESA-N	682.898	4.959	50	1	KJGF	
NC1=C2CSSC[C@H](CO)[C@H](O)[C@H](Oc3cc([C@@H]4C=C[C@@H]5C#C[C@@]6(CCO)CCC[C@@H](CC6)[C@H](O)[C@@H]5[C@@H](O)C4)ccc3O)C[C@@H](Cc3ccc[nH]3)C2=CCN1	2356812042	BHVNAYUWYXLWCI-BLBUSOEISA-N	792.077	4.745	50	1	KJGF	
C[C@@H]1CC(C)(C)N[C@@H](C[C@@H](O[P@@](=O)(N(CCCl)CCCl)N2CCOCC2)c2ccccc2)O1	14243574	LQKJHUYQOOLBBZ-NMQZZHFISA-N	522.454	4.857	50	1	KJGF	
CCC[C@@H](/C=N/N(C)C(=O)OC(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2cccc(OC)c2o1	45166944	IIBLJWSCNACHNC-JONCXFICSA-N	516.639	4.724	50	1	KJGF	
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=S)c2[C@]12C(=O)N(CCCCCCCCCCBr)c1ccccc12	98082233	XEHFCMZALVAGIT-RUZDIDTESA-N	558.502	4.667	50	1	KJGF	
CC(C)(C)CC[C@@]1(C)C(=O)/C(=C2/C=C(C=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21	102823171	RSSDPCDKKDBKPO-LYJWTBIJSA-N	506.624	4.870	50	1	KJGF	
Cc1cc([C@@]2(CBr)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)ccc1Br	962970998	RZEFSGDJMKYQOS-RDTXWAMCSA-N	509.572	4.927	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@H]([C@](O)(CCCCO)C2CCN(CCCOC)CC2)O3)O1	2356370446	QQLLDYXEUNFRHR-PYLWEZMQSA-N	931.089	4.526	50	1	KJGF	
O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1	28815785	CGBSYSRPJXLGPT-WCMJOSRZSA-N	631.143	4.857	50	1	KJGF	
CCN(NC(=O)N[C@H](C)c1ncc(C(=O)N2[C@@H](C)CC[C@H]2C)cc1F)C(=O)c1cc(F)cc(C(F)(F)F)c1	49745849	VGBJFRAZPBRVRY-QLFBSQMISA-N	541.521	4.829	50	1	KJGF	
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(=O)/C(C)=C/C)CC[C@]2(O)CCl)C1=CC(=O)OC1	72112391	RNFBKZKYPCIMDW-NFWHYXGOSA-N	667.192	4.523	50	1	KJGF	in-vitro
COCCOP(=O)(OCCOC)[C@H](N/C(SC)=C(/C#N)C(=O)OCCOc1ccccc1)c1ccccc1	103207734	XFPCYRJRZYUCIQ-NXLSWJSLSA-N	564.597	4.514	50	1	KJGF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc4[nH]c(C(C)C)nc4c3)[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	254129538	QVOBOJSYTOJANH-MVFLQRPASA-N	992.218	4.518	50	1	KJGF	
CC1=C[C@@H]2[C@@H](O[C@H]3O[C@@H](C)[C@H](O)C(=O)[C@@H]3O)[C@H](C)CC[C@H]2[C@@H]2C(=O)OC(=O)C(C)=C3C[C@H](O)[C@@H](C)C3=C2[C@@H]1/C=C/C=C/C=C(\C)C[C@H](C)C[C@H](O)[C@@H](C)C(=O)O	255235975	MPPYMLNQFAPEHU-RSZUIGQTSA-N	780.952	4.916	50	1	KJGF	
Cc1ncsc1[C@@]1(CNC(=O)CCCl)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963013275	JOGNGUVWRRAPRM-KDYSTLNUSA-N	571.486	4.727	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=C[C@@]5(C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl)c1[nH]cnc1C[C@H]1C(=O)N2CCC[C@H]2C(=O)N15	963218741	IXNZZZSREGWRDU-QHBSQQMKSA-N	737.681	4.677	50	1	KJGF	
N#C/C(=C\c1ccccc1OS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1nnc(Cc2ccc(F)cc2)s1	1911581908	OEWNLDPRABZMSU-NBVRZTHBSA-N	538.557	4.720	50	1	KJGF	
CO/C(O)=C1\C(C)=NC(C)=C(C#N)[C@@H]1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1	36351445	YSQXKOBFHRYYRE-MIOXIQPJSA-N	558.683	4.801	50	1	KJGF	
CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)cc1	49766916	PFCZHZXBHLCYQX-UHFFFAOYSA-N	518.614	4.874	50	1	KJGF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CCl)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CCl)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C	299808105	LVRGJMXFWISSOI-AGHSXNBVSA-N	964.845	4.744	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@]2(C=O)OCSSC[C@H]1c1cc[nH]c1	2356811665	BFVBXUYYOWWIEY-OQBOAZDLSA-N	871.987	4.909	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(C=O)=COc1c(CSc3nncn3C)cc(Cl)cc12	587847686	VDUGOIAKSWQIAJ-SPSFWMDKSA-N	549.853	4.915	50	1	KJGF	
COc1ccc([C@@]2(CCCCCCCl)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1OC	961781608	GHIPJJQZTLRGNN-BQXSUFNCSA-N	636.189	4.828	50	1	KJGF	
COc1cc(CCC(=O)NCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC	14953200	UZTWTDUISHKFGD-UHFFFAOYSA-N	534.657	4.502	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H]1[C@H]3C(=O)[C@H](Br)[C@H]4[C@H]3C[C@@H]1[C@H]4[C@H]2Br	587683286	OKFKECULRGSCEP-BRVBBHJTSA-N	548.088	4.556	50	1	KJGF	
O=C(CBr)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3cc21	1772646997	VVIZPPQSUQXXHX-UHFFFAOYSA-N	549.381	4.798	50	1	KJGF	
CC[C@@H]1C2=NC(=CC3=NC(=CC4=NC(=C5C(=O)OC(=O)C6=C(C)C(=C2)N=C65)[C@H](CCC(=O)OC)[C@@H]4C)C(C)=C3C(C)=O)[C@@H]1C	2356873557	ZFSDATQRHLMLOS-VVVONTASSA-N	594.668	4.897	50	1	KJGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C(Br)(Br)CBr	587538575	PNAZAOIPCGCLMK-SWLSCSKDSA-N	506.972	4.603	50	1	KJGF	
O=C(CCl)Nn1c(S)nnc1COc1ccccc1C1=NO[C@H](c2ccc(Cl)cc2Cl)C1	653699883	FABLLRORHSDPMV-KRWDZBQOSA-N	512.806	4.627	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]43	2356440039	KPRVVEOUCCNMJC-PMPKUXMVSA-N	801.000	4.521	50	1	KJGF	
CO[C@H]1O[C@@]2(C)CC[C@H]3CCC[C@@H](CCOS(=O)(=O)c4cccc5c(N(C)C)cccc45)[C@@]13OO2	43845655	ZSIKXGJHUUFQGA-NTGSHMIZSA-N	505.633	4.617	50	1	KJGF	
COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO[C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)S(C)(=O)=O)c(=O)c2)c(F)c1	621478505	WNBXGTPIHZWYOM-NHRGWKLBSA-N	674.788	4.674	50	1	KJGF	
Cc1ccc([C@H]2C(C#N)=C(NC(=O)CN3CCN(c4ccccc4)CC3)Oc3c2c(=O)oc2ccccc32)c(C)c1	1772633277	OMERDGJQDUMWSQ-LJAQVGFWSA-N	546.627	4.608	50	1	KJGF	
C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1	1857580223	QNSQJCWAEAFSMR-VYVUJPJFSA-N	600.267	4.902	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CCC[C@@H]2CN(CCCOC)CC[C@@H]21)C3	2356690226	PTNZIOZAGAVXLG-FCXBKCMYSA-N	842.983	4.532	50	1	KJGF	
COC[C@@]1(CCOCCI)C[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	473124747	WWRIVEXNBFLAKY-ARIUPOJHSA-N	616.489	4.543	50	1	KJGF	
C[C@@H]1Oc2ccc([C@]3(CBr)c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)cc2NC1=O	963444091	FQJSFJPHXQMOAM-ZQBRDIDQSA-N	574.431	4.678	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OCCCO)[C@@H]2C=CC[C@@](C)(O)[C@@H]2O3)O1	2356358505	QFGRSIHIRNYBQU-DKTYPGGOSA-N	669.727	4.676	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356809280	APHUPWKQVDHKJW-FIALVJRFSA-N	716.926	4.744	50	1	KJGF	
CNCC[C@]12O[C@@H]1CCC1=C[C@@H](NC(N)=C1)C1=C[C@H](Cn3cc4cc[nH]c4c3)NC(N)=C1CSS[C@H]1C=C[C@@]3(Cc4c(cc5oc(C)cc(=O)c5c4O)O[C@@]3(C)C1)OC2=O	2356830002	JCVQEXPLUBMSMO-DGNIQPHRSA-N	852.052	4.783	50	1	KJGF	
COc1ccc(C[C@H](NC(=O)Cc2cccc(Oc3ccccc3)c2)C(=O)NNC(=O)C[C@H](NNC(=O)OCc2ccccc2)C(F)(F)F)cc1OC	150613378	MOKNTPRLTFJZLV-NYDCQLBNSA-N	737.732	4.666	50	1	KJGF	
Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)c(=O)n(CC(=O)OCc2ccccc2)c1=O	170171190	DSMZZXLAGCGJQG-ZEIIVYBKSA-N	634.919	4.732	50	1	KJGF	
CC(C)(C)[Si](C)(C)OCCCC[C@@H]1C[C@]2(S(=O)(=O)C3=CC=C=C=C3)ON1C[C@@H]2S(=O)(=O)c1ccccc1	195426749	XZHHZKLYFMZKBE-BUALBWRZSA-N	563.814	4.916	50	1	KJGF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(S(F)(F)(F)(F)F)ccc4[nH]3)cc2)CC1	586957230	SOTPRCWMMICJGI-UHFFFAOYSA-N	510.510	4.740	50	1	KJGF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)[C@@H]1[C@H]3C(=O)[C@H](Br)[C@H]4[C@H]3C[C@@H]1[C@H]4[C@H]2Br	587498007	NKZPBQWDBUOZQN-ZMGDFCFJSA-N	506.234	4.507	50	1	KJGF	
N#CC1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@@]12C(=O)N(Cc1cnnn1-c1ccc(Cl)cc1)c1ccccc12	1772646489	AULIIUYIIHPWFH-YTTGMZPUSA-N	598.026	4.518	50	1	KJGF	
COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)NCB(O)O)ccc5o4)cc3F)cc2)cc1Br	1857557109	APUXAYUXYZCUHM-UHFFFAOYSA-N	661.293	4.940	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5cc(C6([C@H](CO)CCO)CCCC6)c(=O)oc5cc1O2)[C@H]43	2356868627	XDWVJIJENBUZQM-KUQGLSRUSA-N	901.161	4.971	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=C(C=C(N)NC3)[C@@H]2[C@@]12Cc1cc3cc(C[C@@H](CO)CCCO)c(=O)oc3cc1O2	2356872879	YDRUXKRCWSZJOW-CRDIWJMVSA-N	763.979	4.691	50	1	KJGF	
C=CCOC(=O)[C@@H]1Cc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2[C@@](C(=O)OCC)(/C(C#N)=C\N(C)C)N1	963166567	XTHJPUCDMJGVNK-GTKCGEPUSA-N	615.734	4.694	50	1	KJGF	
COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3CSSC[C@@H]4CCC[C@@H]4C[C@H](O)[C@@H]4C[C@H](Cc5ccccc5)C[C@H]([C@H]2[C@H]1CO)N43	2356838706	MCHSLJXERDJUFG-FRPCAYRBSA-N	655.879	4.813	50	1	KJGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c1C)[C@@H](C2)C3=O	587418016	REUOTIGZVNNRMM-MUAVYFROSA-N	518.013	4.782	50	1	KJGF	
C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCCn2ccnc2)CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C1	1857554270	IDLFBSJQXJLDHB-RGUFFUAASA-N	583.770	4.991	50	1	KJGF	
CN(C)C(=O)c1cc2c[nH]c(=Nc3ccc(S(=O)(=O)NCCCCCCCN=C=S)cc3)nc2n1C1CCCC1	1857582660	YXPYASILVCWNCO-UHFFFAOYSA-N	583.784	4.745	50	1	KJGF	
C[C@@H](CC=C1C=C[C@@H](C)c2ccccc21)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)O[C@H](C(N)=O)C(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@]2(C=O)OCSSC[C@H]1C1=CCN=C1	2356816688	DDYYONQPZRTELK-IREMTSGQSA-N	925.071	4.831	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@@]2(C)O)[C@@H]1O)CC/C=C(\C)CNCC	85544678	FRTAZEZKHUPGJB-ZTEWSBNHSA-N	529.762	4.560	50	1	KJGF	biogenic,in-vitro
CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1[C@H](C[C@H](Sc3ccccc3[N+](=O)[O-])[C@@H]1Cl)[C@@H](C(=O)O)N2	169297939	SUNBETZXGKUILP-JEWQEZCWSA-N	504.008	4.827	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(/C)C2	169361323	DNVOYJNQXFVIDS-RXBAQWPNSA-N	770.367	4.526	50	1	KJGF	
Cc1ccc(S(=O)(=O)n2ccc([C@]3(CCl)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)cc1	587842363	UUBUYPSSBVEZMS-QRQCRPRQSA-N	511.844	4.952	50	1	KJGF	
COc1ccc(C2=C(C)Oc3cc(OCC(=O)NN)ccc3[C@@]23c2cc(OC)c(OC)cc2CCN3C(=O)C(=O)c2c[nH]c3ccccc23)cc1	963795527	IDUBZCSWDNIWQS-LDLOPFEMSA-N	688.737	4.897	50	1	KJGF	
CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(CCl)c3ccc4c(c3)oc(=O)n4C)nc(Cl)nc21	963915115	LIIHZMBPZPKMGC-SANMLTNESA-N	539.423	4.756	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)[C@@H]1CCN(CCCOC)[C@H](CC)C1)C3	2356351029	OIRXHEKOEVOYMF-ALJLQTIRSA-N	844.999	4.920	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@@]2(C)O)[C@@H]1O)CCC=C(C)CNCC	2356741075	HFXUMDAHYLJBMM-JRHULHRVSA-N	573.815	4.576	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc2c(cn1)CC[C@@H]1CCC[C@@]21C[C@]1(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]1O	2356761533	NEMXVFFVSROUNB-YGLMZOQDSA-N	873.059	4.709	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](CCl)(c2ccco2)N1C(C)=O	963317448	QJLHEDDWZTWHSV-IUEKTVKYSA-N	698.150	4.565	50	1	KJGF	
N#CC1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@]12C(=O)N(Cc1cnnn1-c1ccc(F)c(Cl)c1)c1ccccc12	1772608917	RXAJJZBZOXNVAP-JGCGQSQUSA-N	616.016	4.658	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@H]2[C@@H]3Cc4c5cc(c(c4O[C@H]3O)OCNC3(CC#C[C@@H]2NC(=N)N1)CCCC3)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@H](O)CC5	2356755418	JANHFIBARDTCBU-BIZLXHTQSA-N	833.086	4.548	50	1	KJGF	
C[C@H](C/C=C/c1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(=O)[c-](-c5ccc(O)cc5)c(C(N)=O)[o+]c4c3)O[C@H](C(=O)O)[C@@H](O)[C@]2(C=O)OCSSC[C@@H]1C1=C[CH+]N=C1	150344019	XMPBXTDBLQKNQK-YHTWROOJSA-O	870.979	4.586	50	1	KJGF	biogenic,in-vitro
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)[C@H]2Br	587369782	ORMZIOKVZFFUDM-PPTWAKBRSA-N	539.419	4.717	50	1	KJGF	
COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(Cl)c1OCCN1CCc2ccccc2C1	13492701	JTGPVPLLDRCVSR-WKULSOCRSA-N	514.409	4.909	50	1	KJGF	
C/C=C(\CCO)C(=O)O[C@]1(C)[C@@H](CO)C=C2CSS[C@@H]3C[C@@H](C=O)[C@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5cc(C6(CCO)CCCC6)c(=O)oc5cc1O2)[C@@H]34	150345851	NJQDLQINIBFWJE-FIPMUPAFSA-N	915.144	4.541	50	1	KJGF	biogenic,in-vitro
BrC[C@@]1(c2cnc(Br)cn2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962630613	FGPNANXDFBKAHF-XXBNENTESA-N	514.265	4.625	50	1	KJGF	
C=CCOC(=O)[C@@H]1Cc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2[C@](CCl)(COC(C)=O)N1	963157903	AKMIWNCENLLYPB-NYDCQLBNSA-N	570.089	4.964	50	1	KJGF	
COc1cc2c(cc1OC)[C@@](CCl)(c1cc(C)n(NC(=O)c3nn(C)c(=O)c4ccccc34)c1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963795932	LPXWRCGCFCRKRC-KXQOOQHDSA-N	707.187	4.984	50	1	KJGF	
CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@]3(CC[C@H]12)CO3	1857634894	KHPKUNRFOODLLZ-RRFIJEHKSA-N	520.739	4.984	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@H]([C@]2(O)CCC[C@H]4CN(CCCOC)CC[C@@H]42)O3)O1	2356369551	HDVYCGVHEUVVEY-GPCRDEONSA-N	899.047	4.773	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)CCCCO)C3	2356780508	XYEQCHOSKZGKQW-TVVKYSFMSA-N	659.732	4.585	50	1	KJGF	
COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCBr)c2)cc1	49756929	GEKSWALNDXSWLV-GDLZYMKVSA-N	599.430	4.613	50	1	KJGF	
COc1ccc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CBr)C(C)C)c2ccccc32)cc1	150555737	XXORXPZWNPAORV-STSNELNXSA-N	988.418	4.892	50	1	KJGF	
COc1cc(N[C@@H](C)CCCNC(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)c2ncccc2c1	1772615149	NDVUHZLJXNLUCJ-HNNXBMFYSA-N	504.513	4.879	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356295352	HCUNPAMIWFRBGO-JHMMWSAMSA-N	766.942	4.905	50	1	KJGF	
C[C@@H](NC(=O)N(CC1CC1)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)c1ccccc1	96900462	SZCDBRUMFQZVAG-IOSQBYOPSA-N	749.998	4.987	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]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-c1ccc(OC(F)F)c(Cl)c1	587288906	KFCVNWDNEIUROG-YMXNENKTSA-N	764.558	4.693	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@@H]6CC[C@@H](C[C@H]61)[C@H](CCCO)[C@]52CC4=O)CCNC(=N)N3	2356358949	AIWCHFLKKZMMOD-JBJJQKQCSA-N	503.778	4.909	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSS[C@H](CCO)c3cc(O)c(O[C@@H]4CCC5(CCCC5)C4)cc3CC[C@H](OCO)C[C@@H]2O)cc(OCO)c1O	2356375139	SCBLCDLJILPHEV-CCZZRIKZSA-N	724.935	4.984	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@@H](c3ccc4c(c3)=CCN=4)C2)c2c(cc3c(c2OC2CCCCC2)C[C@H](C(C)(C)O)O3)O1	2356865223	WJWBCQRTYBWACY-NLGDKJDOSA-N	639.745	4.585	50	1	KJGF	
CCNC(=O)C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C(C)C	28562741	PSRHSPOECREFJU-CBQOVEMMSA-N	576.612	4.581	50	1	KJGF	
CCOC(=O)C[C@H](O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)c1ccc([N+](=O)[O-])cc1	43427347	RNFYZAVKSVZRQU-OZTOYSSASA-N	505.564	4.814	50	1	KJGF	
Cc1nn(-c2ccccc2)c(Sc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)c1/C=N/NC(N)=O	1857760125	WSDHYCFSRWZSPP-CCVNUDIWSA-N	511.567	4.576	50	1	KJGF	
CC(=O)O[C@H]1C[C@@]2(O)C[C@]13[C@H](C[C@@H](OC(C)=O)[C@@]1(C)C4=CC[C@H](c5ccoc5)[C@]4(C)C[C@@H](OC(C)=O)[C@@H]31)C(C)(C)OO2	2356387016	DQYDZOXSVLRFSU-GJAZZTGKSA-N	586.678	4.750	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OCCCO)C[C@H](C(C)(C)O)O3)O1	2356551496	HRXACMWLVREJME-KPURRNSFSA-N	615.679	4.702	50	1	KJGF	
COc1ccc(C[C@H](N=O)C(=O)NCCSSCCNC(=O)[C@H](Cc2ccc(OC)c(Br)c2)N=O)cc1Br	169727946	SJNVCDUNZIISJG-PMACEKPBSA-N	692.452	4.898	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(/C(C#N)=C(/c2ccc(F)cc2)N2CCOCC2)N1	587732902	KWLJXJBOIWQDCU-WTHRHSQZSA-N	522.821	4.963	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(CCCCCl)c1cccc(Cl)c1	961948160	FQERHUBYIGGGCM-QYDYLWNGSA-N	582.528	4.684	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSSCc3cc(O)c(OC4CCCCC4)cc3CC[C@H](OCO)C[C@@H]2O)cc(OC)c1O	2356358293	YYMPOOYCXLBNNR-MVVJZGTDSA-N	624.818	4.960	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNC1=CC(=CCN1)[C@]1(CCC2(CCCC2)C1)C[C@@]1(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]1O	2356832360	IAOTVMDUWJUZOK-GVMCUXPRSA-N	903.129	4.909	50	1	KJGF	
O=C(CCc1ccc(O)c(Br)c1)NCCSSCCNC(=O)CCc1ccc(O)c(Br)c1	57531131	DGTDUNCYVBWOAQ-UHFFFAOYSA-N	606.402	4.802	50	1	KJGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCCl)c1ccn(S(=O)(=O)c2ccccc2)c1	587608139	PFHTWSZCWZAWLC-ZEQKJWHPSA-N	509.967	4.917	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(C=O)=COc1c(CSc3nncn3C)cc(Cl)cc12	587849102	ZQCCSNOKWHFODK-MYODQAERSA-N	549.853	4.915	50	1	KJGF	
COc1ccc([C@]2(CCCCCCCl)c3cc(O)ccc3C[C@@H](C(N)=O)N2C(=O)[C@H](Cc2ccccc2)NC(C)=O)cc1OC	961781620	GHIPJJQZTLRGNN-FHFPRHJOSA-N	636.189	4.828	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@@H](O)N[C@H](C)Cc2cccc(c2)C1	2356770738	GSUHCZMNAZFXCE-UDQDUQPKSA-N	720.992	4.835	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1	587840705	MPRQQOVZXVWIMN-NYHFZMIOSA-N	560.327	4.936	50	1	KJGF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@H](Br)CBr)OCc1ccccc1	164016752	HTNZUTXRVLYPRN-SDHOMARFSA-N	632.349	4.911	50	1	KJGF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CCCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)CC3)cc21	169312602	MJEPLUJKWOIZIY-JUXNFZQRSA-N	643.753	4.595	50	1	KJGF	
CC(=CC=CC=C[C@@H]1C(C)=C[C@@H]2[C@H](CC[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)C(=O)[C@@H]2O)[C@@H]2C(=O)OC(=O)C(C)=C3C[C@H](O)[C@H](C)C3=C21)C[C@H](C)C[C@@H](O)[C@H](C)C(=O)O	2356692176	MPPYMLNQFAPEHU-SGDSPVBDSA-N	780.952	4.916	50	1	KJGF	
Cc1cc([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587687679	HDXMZHMKVHHXKH-PWFNWSNSSA-N	586.893	4.654	50	1	KJGF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(CBr)c1ccc(S(C)(=O)=O)cc1	961751544	RWBBPLCFSCLBBC-RUZDIDTESA-N	535.504	4.880	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@]1(C=C[C@H](CCO)[C@@H]2C=C[C@@H]3CN(CCCOC)CC[C@@H]3[C@]21O)C4	2356737438	RPGZAMRRPJQAFM-UUTXTBFYSA-N	949.107	4.645	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCN[C]4C=C(C=CN4)C4(CCCC4)C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)C(O)=CC(C3CCCCC3)=C[C@@H]12	2356839113	XAZRKNJGNKGSTK-KDYCGWKBSA-N	751.944	4.605	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3cc(F)ccc3F)cc2)c2c(N)ncnc21	208189517	JNAYDXFMMRTTAX-SRKIZSPNSA-N	541.562	4.997	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)[C@H](CO)C=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@@]12Cc1cc5cc(C6(CCO)CCCCC6)c(=O)oc5cc1O2)[C@@H]43	2356697647	XZYLFEOHFGSYIP-BBSZGXOZSA-N	929.171	4.761	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSSC[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@@]23CC[C@@H]4C[C@@H]1[C@@](O)([C@@H]2O)[C@@H](O)[C@@]4(CO)O3	2356811786	BGCTXHLFIZDEIV-MTYYXNPZSA-N	925.135	4.973	50	1	KJGF	
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(OC(=O)c1ccoc1)C(=O)CCl	118932992	NWYQZMMKNLPECF-JLWJLQCMSA-N	504.982	4.600	50	1	KJGF	
CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1	587200002	SOJPSUYGPBMVTM-VWLOTQADSA-N	515.614	4.896	50	1	KJGF	
CC1(C)CCC(C)(C)c2cc([C@@]3(CBr)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)ccc21	587281591	CWXDWGTXPUVBLG-YMXKXRPKSA-N	725.629	4.535	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](O)(CCCCO)C1CCNCC1)C3	2356355637	VAHLACNANKJNLG-MVRQNJMJSA-N	728.839	4.565	50	1	KJGF	
C=C1C=CC=C([C@@H]2CC[C@@]3([C@H]2O)[C@H](CCCO)C(=C(C)C=O)CC[C@]3(C)O)COCC#CCC(C)=CC[C@H]1NCC	2356371468	KBPHHQNEGAKPRT-RDWYLJQVSA-N	565.795	4.970	50	1	KJGF	
CC(C)(C)OC(=O)Nc1cccc(-c2noc(C(=O)NNC(=S)Nc3ccc(C(F)(F)F)cc3)n2)c1	44417011	DYGFEHHDEYKYEJ-UHFFFAOYSA-N	522.509	4.734	50	1	KJGF	
CCCCCC[C@](C)(O)[C@@H]1Cc2c(cc3c(c2OC)/C(=C2\CCC(=O)[C@H](c4ccc5c(c4)=C[CH+]N=5)C2)C(C=O)=C(C(=O)OCC)O3)O1	150346321	QDOJFERSIGIKCN-HJWFFRQVSA-N	640.753	4.994	50	1	KJGF	biogenic,in-vitro
Cc1cc([C@]2(CCCCCCCl)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccc1Br	963225112	UBTPNCOTFOICGT-STWLZBDKSA-N	533.898	4.671	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C[C@]2(O)[C@H](O)[C@H](Oc3cccc4c3C(=O)[C@@]3(CSSCNc5cc1ccn5)C(O)=CC(Cc1cccc(CO)c1)=C[C@H]3C4=O)O[C@@H](CO)[C@H]2O	2356293000	YSBJTYPATXCZQI-OXNAXIEGSA-N	871.043	4.991	50	1	KJGF	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc([N+](=O)[O-])cc6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	299846980	ONRSAQWBULQODI-XOLZQWGXSA-N	987.073	4.935	50	1	KJGF	
C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2c2nc3c(O)nc(N)nc3[nH]2)CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C1	587191399	UAUIQFFWCNBHKI-TXJNDQRYSA-N	594.757	4.673	50	1	KJGF	
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@](CBr)(C(=O)CBr)N1C(=O)c1ccc(Cl)cc1	963016803	MQELMPKRSGKZIS-JTSKRJEESA-N	568.649	4.527	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCc3cn(-c4cccc(C(=O)N5CCCCC5)c4)nn3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1857534473	CUJGVUZDAZDIIF-SFCNWQLBSA-N	552.672	4.618	50	1	KJGF	
CCOP(=O)(OCC)[C@@H](NNC(=O)CSc1nnc(-c2ccncc2)o1)c1ccc2ccccc2c1	1857595276	AJPVIDKUGXLYRZ-HSZRJFAPSA-N	527.543	4.963	50	1	KJGF	
COc1ccccc1-c1nnc(NC(=O)/C(C#N)=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)s1	1911573591	VDYYIFVKUXVJOG-XMHGGMMESA-N	532.603	4.836	50	1	KJGF	
CC1=CS/C(=C(\C#N)C(=O)N2NC(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)N1c1ccccc1	49793484	IPVILIKDHNRYRU-XEMMSNGCSA-N	530.609	4.760	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](CBr)(c1ccc(S(=O)(=O)N3CCCCCC3)cc1)N(C)[C@@H](C)C2	962618231	DDQRLASPPDSFSU-AFMDSPMNSA-N	551.547	4.783	50	1	KJGF	
N#CC1=C(N)OC2=C(OC(CO)=C[C@@]23N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)[C@H]1c1cccc(C(F)(F)F)c1	962923097	UVEMYENYLKIADY-LNFMTQTQSA-N	619.552	4.623	50	1	KJGF	
COCCCN(C(=O)c1cn2c(C(=O)NC[C@@H]3CC[C@H](I)C(C)(C)[C@@H]3I)cccc2n1)[C@H]1CCNCC1(C)C	2356557269	IBQYLBFFZLERHA-ZVEUQFOJSA-N	763.503	4.974	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(NC(=O)C(Cl)Cl)=C(Cl)C(=O)c1ccccc12	587688948	OKDDCPHPHSWZFY-BTKVJGODSA-N	532.624	4.933	50	1	KJGF	
O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2ccc(B(O)O)cc2C(F)(F)F)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	962705773	GRROHLKVYVBXAQ-CDZUIXILSA-N	679.451	4.591	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)OCCCCn3cnc(Br)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1857598405	ZFWUMKFVLHJYQD-BECXKVJNSA-N	585.492	4.500	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@@]2(O)CCNC)CCC=C(C)C	2356659883	WXNMFMQSQBFMRM-YTSIGKGGSA-N	529.762	4.560	50	1	KJGF	
Cl[C@@H](Cn1ncc2c(NCCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1	71317154	IAZQVBIIMHOAKK-DEOSSOPVSA-N	523.106	4.885	50	1	KJGF	
CC(C)(C)[Si](C)(C)OCCCC[C@@H]1C[C@@]2(S(=O)(=O)C3=CC=C=C=C3)ON1C[C@H]2S(=O)(=O)c1ccccc1	195765540	XZHHZKLYFMZKBE-JBBQQGGESA-N	563.814	4.916	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](Cl)C[C@@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CO	1857533771	KYYRPEWARYYNPS-NIHOMJOISA-N	521.437	4.869	50	1	KJGF	
CCCCCC[C@@H]1Cc2cc(O)c3c(C)c2[C@H](O1)[C@@H]1[C@H](O)C=C(CO)[C@@H]2CC(C)(C)[C@@]2(O)CC[C@]1(C)OOC3=O	2356717804	FESKCHKMYDJROC-VLNCEFSLSA-N	558.712	4.981	50	1	KJGF	
Cc1cc([C@@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587686241	BYSCZGVHJZDKRL-PGGUUEOZSA-N	586.893	4.654	50	1	KJGF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)[C@H]2[C@@H]3C(=O)OC	2356347335	GIRWPRDLMDKQLW-XDJWCXKNSA-N	506.788	4.914	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)[C@H](CCCO)C[C@]2(C)O)[C@@H]1O)CCC=C(C)C	2356545708	XBABXNPBODWVDZ-STWLNMNPSA-N	544.773	4.969	50	1	KJGF	
CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(CCCCl)nn2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N	195759193	HLPXSULZISPZIJ-OOICKAIWSA-N	609.338	4.658	50	1	KJGF	
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCOCCOCCOCCOCCOCCCCCCCl)C(c1ccccc1)c1ccccc1)C1CCCCC1	653865322	CBKSQVQKVMUMTO-PTMAMGASSA-N	900.599	4.966	50	1	KJGF	
C=CC(=C)[C@H](C[C@]1(C)[C@H](C)[C@H](O)[C@H](OC(=O)C=CC=CCCCCC)[C@]23C(=C[C@H](O)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O)OO	2356616862	IXYXKSAIWQZQMQ-IGEMRPSVSA-N	632.747	4.701	50	1	KJGF	
O=C1C=C(SSC2=CC(=O)C(Br)=C[C@]23C=CNc2c(O)c4c5c(c23)=NCCC=5C=N4)[C@@]2(C=CNc3c(O)c4c5c(c32)=NCCC=5C=N4)C=C1Br	2356851229	QFIQHHCXUZIGRL-LQFQNGICSA-N	826.552	4.804	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4NC5=C6C(=CCN5)[C@@]5(CCC[C@@H]5c5cccc4c56)C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356853661	RIFIRLZGYCJCHE-MUISZDECSA-N	863.023	4.887	50	1	KJGF	
C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCCO)c(=O)oc5cc1O2)[C@@H]34	150345873	FAAZBLFEZRXXSX-XLIUHOIUSA-N	859.080	4.689	50	1	KJGF	biogenic,in-vitro
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@@](C)(O)C1CCCC1)C4	2356618720	DWXJOMWSBSMXJO-APOQGHOPSA-N	755.861	4.756	50	1	KJGF	
CC1=CC[C@H]([C@H](C)[C@@H]2CC[C@]3(C)[C@@H]4CC[C@H]5[C@]6(C[C@@]4(CC[C@]23C)OO6)[C@H]2C[C@@]5(C)OC(=O)[C@@H]2O)OC1=O	2356655684	KMCOQMJVISZNIZ-CMZPGBLOSA-N	514.659	4.653	50	1	KJGF	
N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21	59111999	VYSDHBGLMKHIHW-DEOSSOPVSA-N	586.645	4.615	50	1	KJGF	
CC(C)[C@H](Br)C(=O)Nc1cccc([C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c1	962674407	WQLQAXZPZUFLFS-FDJWOJMMSA-N	524.459	4.955	50	1	KJGF	
CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(C=O)C[C@@]3(O)[C@H]2C=C(C)[C@]32N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)[C@@H]2C(C)(C)[C@]12OC(=O)CCC	962711750	MSGVWBWTQFVLKC-CBDCUEFZSA-N	701.779	4.811	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356875232	WUKSNHJEQLBOIC-HWWMVBTPSA-N	715.918	4.905	50	1	KJGF	
C=C1C(=O)O[C@@H]2[C@H]1C[C@H](I)[C@@]1(C)CC[C@H](O1)[C@](C)(I)CCC[C@@H](C)[C@@H]2O	5923677	HAHQOIVSSFBLHO-ZZCSQFIKSA-N	588.264	4.590	50	1	KJGF	
COC(=O)c1ccc2c3c(cc(N)c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)C[C@H]3CCl	45259300	FYEOKJDNSRSHEU-GOSISDBHSA-N	521.017	4.613	50	1	KJGF	
O=C(O)c1cccc2c1CCN[C@@]2(CBr)c1ccc(C(F)(F)F)c(I)c1	963136161	YXWSVRZGDRAJLK-KRWDZBQOSA-N	540.117	4.792	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@@]12Cc1cc3cc(C[C@H](CO)CCCO)c(=O)oc3cc1O2	2356487786	LYYDTCRTTWIFJK-XRBFAGEXSA-N	805.032	4.564	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356807277	XARURIZNAGWZIT-JHMMWSAMSA-N	767.950	4.639	50	1	KJGF	
COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1	64235576	HJTVJIVHCIZPGW-HHHXNRCGSA-N	594.580	4.576	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2	299818634	ZLUUPZXOPGORNG-HGSGUGBNSA-N	784.394	4.916	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2	299818662	ZLUUPZXOPGORNG-VMOUUFMZSA-N	784.394	4.916	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(C=O)=COc1c(CSc3nncn3C)cc(Cl)cc12	587847684	VDUGOIAKSWQIAJ-SFDCACGMSA-N	549.853	4.915	50	1	KJGF	
CC[N@+](C)(CCCCN[P@](=O)(OCc1cnc([N+](=O)[O-])n1C)N(CCCl)CCCl)Cc1ccccc1	1857538229	ZUEIPAHOIWOWKY-PJTQZDKOSA-N	564.475	4.769	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc5c(cn4)CC[C@@H]4CCC[C@@]54C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356445625	IDTFKFJAHYDJHI-HLLMMZCASA-N	814.979	4.568	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccsc4)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	195771642	LGOFNBHNMDWVIU-GUSCMUATSA-N	686.014	4.653	50	1	KJGF	
N#CC1=C(N)OC2=C(OC(CO)=C[C@@]23N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)[C@@H]1c1cccc(C(F)(F)F)c1	962923094	UVEMYENYLKIADY-HEHLMWRFSA-N	619.552	4.623	50	1	KJGF	
CC[C@@H]1C#C[C@@H]2C=C3CCc4cc(O)c(O[C@@H]5C[C@H](Cc6ccc[nH]6)C6=CCNC(N)=C6CSSC[C@H](CO)[C@@H]5O)cc4[C@@H]3C[C@H](O)[C@@H]2[C@H](O)CC[C@H](NC[C@H](C)O)C1	2356825474	HSNUYJGPKQAPRY-KMZACVIVSA-N	849.173	4.648	50	1	KJGF	
Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NN)cc1	14946790	BAHSSQJPVANRMV-PMERELPUSA-N	592.762	4.709	50	1	KJGF	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)N1CCN(C(=O)CCCC[C@@H]3CCSS3)CC1)O2	27425742	ZFIKZJZTPRZXLN-FQRUVTKNSA-N	506.734	4.786	50	1	KJGF	
CC(C)(C)OC(=O)C1=C(COC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CS(=O)(=O)[C@H]2[C@@H](Cl)C(=O)N12	27982565	BFILPZSSXHBCFP-RDPSFJRHSA-N	615.919	4.623	50	1	KJGF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@H]3[C@](C)(C(=O)[C@H](OC(=O)CCSSC)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	169359142	PQNIQMKEJLHFNU-DTJLDEGGSA-N	980.161	4.823	50	1	KJGF	
CC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C#N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n1	253632661	CWIYBDWSMFKVFG-VURPSTOHSA-N	522.795	4.651	50	1	KJGF	
Nc1nc(-c2ccc(NC(=O)CCCC[C@H]3CCSS3)cc2)cn2c(=O)n(-c3ccccc3)nc12	1857549864	CERHJURNDKCFRJ-FQEVSTJZSA-N	506.657	4.782	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@H]2CCN(CCCOC)[C@H](CC)[C@H]2C[C@@H](CO)[C@H]1CCCO)C4	2356540389	WLNGDYMQSBIJOR-SHBPCAHFSA-N	985.181	4.700	50	1	KJGF	
CN(/N=N/c1nc(OCc2ccccc2)c2[nH]cnc2n1)C(=O)N(C)/N=N/c1nc(OCc2ccccc2)c2nc[nH]c2n1	5801367	FCOCPZFEBXTYFS-NFSGFYSESA-N	592.584	4.858	50	1	KJGF	
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(OC(=O)CCCCl)C(=O)CCl	43278737	WSYKJUKCBHJGNH-SOMXGXJRSA-N	515.449	4.712	50	1	KJGF	
COc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N\NC(=O)OC(C)(C)C)CC(C)C)oc12	64623304	WEEJSIOFAQYWFR-QYTOOSSZSA-N	516.639	4.627	50	1	KJGF	
Cn1c(=O)nc(O)c2c1nc(CCl)n2C[C@@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963007882	KGMVKZOYNMEFNY-CAQRMWTPSA-N	657.514	4.805	50	1	KJGF	
COc1ccc2c(c1OC)[C@]1(c3ccccc3OC[C@@H]1Br)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963732437	SXPWNBKIUMSAMS-PWUYWRBVSA-N	561.432	4.852	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@@H]2CCN(CCCOC)[C@@H](CC)[C@H]2C[C@@H](CO)[C@H]1CCCO)C4	2356540386	WLNGDYMQSBIJOR-JVAYEYFRSA-N	985.181	4.700	50	1	KJGF	
CC(=O)O[C@@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@](CC3=C[C](N)NC=C3)(CCNC(=N)NCSSCCCCCC[C@@H](O)C1)CC2=O	2356825311	GOZFOZOBLWISPA-GKQJUULYSA-N	744.017	4.740	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4NC5=C6C7=C4CC=C7[C@@H]4CC[C@@H]7CCC(=C6[C@]74C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)CN5)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356846413	ONTSRKBJDIKACV-AJQSYEHPSA-N	877.050	4.607	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@]1(C=C[C@H](CCO)[C@@H]2CC[C@@H]3CN(CCCOC)CC[C@@H]3[C@]21O)C4	2356353278	KYJQMXOVTQDADN-UUTXTBFYSA-N	951.123	4.869	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]23[C@H](C(=C(C)C=O)CC[C@]2(C)O)[C@H](CCO)CC[C@@]13O)CCC=C(C)C	2356712537	FUMXMYVRKJLHII-WLZILHEHSA-N	586.810	4.738	50	1	KJGF	
Cc1cn([C@H]2C[C@H](N3C(=O)CS[C@@H]3c3ccc4[nH]ccc4c3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)nc1O	473137651	YUNUDUBDJAXHQO-KWLZBDKBSA-N	556.761	4.691	50	1	KJGF	
CCOC(=O)c1c(NC(=O)CCl)sc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587612647	KHXVLKDUGDNOIG-CLOONOSVSA-N	515.971	4.993	50	1	KJGF	
Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1	14944431	JLKVKZCUXRRYBS-RLAGABBFSA-N	606.163	4.501	50	1	KJGF	
CCNC(=O)C(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1CCSS1)C(C)C	28562914	BRULNONFQKNYDS-CUYJMHBOSA-N	563.830	4.572	50	1	KJGF	
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@@](C)(O/C=C(/C)C=O)[C@@](C)(O)[C@@H](C)C2	70455339	VNJBCABAVWKCJS-PPEDANDLSA-N	530.614	4.683	50	1	KJGF	biogenic,in-vitro
COC(=O)c1cc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O	587324504	ZTCORJFCLNBJSH-ZJSXRUAMSA-N	501.304	4.673	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)CN[C@@H](C)CCOC	2356779546	AIYPVFMSFNMOFI-LMVZWNADSA-N	630.911	4.554	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@H]2OCSSC[C@@H]1C1=CCN=C1	2356821308	FZHOZCVIHNZEOC-RTJKLPSNSA-N	817.959	4.683	50	1	KJGF	
C=C(C)[C@@H](CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)[C@@H](CC[C@]12C)C(C)(C)[C@H](O)C[C@H]3O)OO	255198141	BFAYWASUFSUKAN-WVWZRFERSA-N	508.740	4.940	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(OCC(=O)O)cc2)([C@@H](C)Br)N1	587671417	RTUYNDDLGJEWAQ-HTGLOVNISA-N	501.190	4.613	50	1	KJGF	
Cc1cc(C)c(-n2nncc2CN2C(=O)[C@]3(C(C#N)=C(N)Oc4c(N)cc5nc6ccccc6nc5c43)c3ccccc32)c(C)c1	1772571000	UQWUXPNGGKXOSH-DHUJRADRSA-N	605.662	4.790	50	1	KJGF	
O=C(NCCSSCCNC(=O)/C(Cc1cccc(C(F)(F)F)c1)=N/O)/C(Cc1cccc(C(F)(F)F)c1)=N/O	1857573964	ZKXGGMLAOLTJLF-ZXHXELASSA-N	610.602	4.784	50	1	KJGF	
CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)[C@@H]1CCN[C@H](CCc2ccccc2)C1)C3	150346167	PEXVSHQVXZPFTJ-BCPBQNCASA-N	773.903	4.517	50	1	KJGF	biogenic,in-vitro
COc1ccccc1NC(=O)[C@H](C[C@@H](C(=O)Nc1ccccc1OC)/C(C)=N/NC(=O)c1ccccc1O)/C(C)=N/NC(=O)c1ccccc1O	150629334	LCHRMSTXLDFVTB-FCBZZKHDSA-N	694.745	4.927	50	1	KJGF	
CC(C)C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@H](C=NNC(=O)c1ccccc1)CCc1ccccc1	299859883	ZACQFSKLKXKNLB-RRPNLBNLSA-N	516.617	4.504	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(O)c(CNC(=O)CCl)c2)N1	587685500	QYFHKRJGNREBST-BZQUYTCOSA-N	517.826	4.975	50	1	KJGF	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)[C@@H](CC(=O)c2ccccc2)c2cc3ccccc3n2C)CC1	618009328	VLKVBEKVNVZZEN-SANMLTNESA-N	580.820	4.833	50	1	KJGF	
Cc1c(C)c2ccc(-n3cc(CO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)nn3)cc2oc1=O	1857749109	KJVFLLFNIYCQDX-PXHSUAFESA-N	537.613	4.715	50	1	KJGF	
CO[C@H]([C@H](O)CC(=O)[C@H](C)[C@H](O)CC[C@H](C)[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@H](O)[C@H](C)[C@H](C)O)O2)CC[C@@H]1C)[C@H](OC(=O)CCC1=C(C)C(=O)OC1=O)C(C)C	2356436722	XSAUQGOGRPZDJV-JBKXUBSOSA-N	768.982	4.577	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@@]2(C)O)CCC=C(C)C	2356457746	BBRSMPWBTYRUPL-FSDAYRDRSA-N	510.715	4.992	50	1	KJGF	
[N-]=[N+]=NCCOCCOCCO[Si@]1(OCCOCCOCCO)n2c3c4ccccc4c2N=C2N=C(N=c4c5ccccc5c(n41)=NC1=NC(=N3)c3ccccc31)c1ccccc12	1857636210	OTYIYPXEIZQOEZ-UHFFFAOYSA-N	863.968	4.774	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4CC5=C[C@@H]6CCC[C@@]6(C[C@@]6(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]6O)c3ccnc(c35)N4)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356293229	DYFCFBPNDYHKGP-FOBTZARDSA-N	824.974	4.791	50	1	KJGF	
CCO[P@@](=O)(F)CCC(=O)NCCCNS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34	43938986	DEWUVQLTIDXRDE-MGBGTMOVSA-N	504.520	4.958	50	1	KJGF	
COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](CCSC)C(=O)NNC(=O)Sc2nc3ccccc3s2)cc1	49803619	YUJUXFMWPWMYTB-QFIPXVFZSA-N	609.755	4.942	50	1	KJGF	
CC1(/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)COC1	224314240	BMFRDFRBBMJVMK-UMSHPIDHSA-N	553.598	4.657	50	1	KJGF	
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@@]31Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)C4(C)C	587361567	VUKPWGCVXCCHKS-RNKFDCKTSA-N	574.645	4.866	50	1	KJGF	
CS(=O)(=O)N1CCCc2cc([C@@]3(CCl)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc21	587369488	JIXSQZWBQIRZGT-AOYPEHQESA-N	515.990	4.737	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]23[C@H](C(=C(C)C=O)CC[C@]2(O)CCNC)[C@H](CCO)CC[C@]13O)CCC=C(C)C	2356458110	HNSVVUJIJHNZDR-HDARCNCQSA-N	555.800	4.950	50	1	KJGF	
O=C(O)CC[C@H](NC(=O)Nc1ccc(COC(=O)Nc2ccc(N(CCI)CCI)cc2)cc1)C(=O)O	95615400	HHFBLTBSFCKZJE-FQEVSTJZSA-N	738.317	4.551	50	1	KJGF	
CO[C@H](CO)CC[C@@H]1CCCC[C@]12CC#C[C@H]1/N=C(\N)N[C@H](C(C)C)CSSC[C@H]1[C@@H]1Cc3c4cc(c(c3O[C@H]1O)OCN2)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@H](O)CC4	150348310	QQJJRPRITUDXIA-VYOAQOHOSA-N	949.246	4.742	50	1	KJGF	biogenic,in-vitro
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CBr)c1ccc(S(=O)(=O)N2CCCCC2)cc1	587606336	HCAQOKCMKYYJTM-JYFHCDHNSA-N	558.450	4.819	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(CCCCCl)c1cccc(Cl)c1	961948165	FQERHUBYIGGGCM-WAKHXKBOSA-N	582.528	4.684	50	1	KJGF	
CC1CCN(C(=O)c2ccc(-n3cc(CO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)nn3)cc2)CC1	1857552658	BXBICZYAMPFIBB-SRTZXGJTSA-N	566.699	4.864	50	1	KJGF	
COC(=O)[C@@H]1CS[C@H]([C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)N1	2356405612	YWEGZWCSYLPCGN-WKWVNEEDSA-N	556.035	4.702	50	1	KJGF	
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N+]3([O-])CCCC[C@@H]3CCl)ccc(NCC[N+]3([O-])CCCC[C@H]3CCl)c21	44145945	GXYOPEPYCSBIOP-YUYUOCFFSA-N	621.562	4.909	50	1	KJGF	
COC(=O)c1cc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O	587324503	ZTCORJFCLNBJSH-XUZZJYLKSA-N	501.304	4.673	50	1	KJGF	
CCOC(=O)c1c(NC(=O)CCl)sc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587612652	KHXVLKDUGDNOIG-DFBJGRDBSA-N	515.971	4.993	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(CCCN2C(=O)c3ccccc3C2=O)N1	587673422	MQRUIULBAUJOLD-XMHCIUCPSA-N	524.228	4.789	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@@H](C)Cc2cccc(c2)C1	2356465296	NDNIIEPVKBIGRS-AIUICSDWSA-N	745.014	4.857	50	1	KJGF	
CC=C(C)C[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@]2(C[C@H](OC)[C@@H]1C)O[C@H]([C@H](C)[C@H](O)[C@H](C)C=CC=CC=O)[C@@H](C)C[C@H]2O	2356714989	BSBFCBHGWBTHOG-PYBOIPHISA-N	550.777	4.842	50	1	KJGF	
O=C1C=C(SSC2=CC(=O)C(Br)=C[C@@]23C=CNc2c(O)c4c5c(c23)=NCCC=5C=N4)[C@@]2(C=CNc3c(O)c4c5c(c32)=NCCC=5C=N4)C=C1Br	2356851230	QFIQHHCXUZIGRL-TYHGNQNSSA-N	826.552	4.804	50	1	KJGF	
O=C(N/N=C/c1cc(I)cc(I)c1O)c1cc(Cl)cc(Cl)c1	49781261	NUPCCVPFMXHWPZ-KPSZGOFPSA-N	560.944	4.672	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	195156374	DNVOYJNQXFVIDS-YWJMZENNSA-N	770.367	4.526	50	1	KJGF	
CCC[C@]1(c2ccc(Cl)c(B(O)O)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	963241463	TZEXEBOAHFWETG-GVYVVWIYSA-N	701.881	4.846	50	1	KJGF	
CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@H](CC(=O)OO)[C@H](C)C[C@@H]1C)[C@@H]1O[C@](C)([C@]2(O)O[C@](CC)([C@H](O)CC)C[C@@H]2C)C[C@@H]1C	2356704362	QYWGMFHIXAJJEG-KYQCTRGISA-N	628.844	4.899	50	1	KJGF	
NC1=C2CSSC[C@H](CO)[C@H](O)[C@H](Oc3cc4c(cc3O)CCC3=C[C@@H]5C#C[C@H](CCO)CCCC[C@H](O)[C@@H]5[C@H](O)C[C@@H]34)C[C@@H](Cc3ccc[nH]3)C2=CCN1	2356850333	PPLGOJCIHCONAE-SHYJLTPSSA-N	792.077	4.671	50	1	KJGF	
COC(=O)[C@@H]1CCC[C@H]1[C@@H]1C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O1	95604762	CLXQRIPWAFVCFX-FNAXLFQASA-N	503.680	4.724	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](CCl)(c2c(C)n(C)n(-c3ccccc3)c2=O)N1C(C)=O	963299881	AMKPIUGIOVHZNU-RSULNRRMSA-N	818.305	4.770	50	1	KJGF	
COc1cc2cc(c1O)CN1C[C@@H](CCNC(=N)NCSSCCCCC[C@H]3CC[C@@](OC(C)=O)(CC2)C[C@@H]3O)CC1=O	2356462367	OSYQDUGGACJBHT-LVTIGBGGSA-N	636.881	4.562	50	1	KJGF	
CC(C)(C)N(NC(=O)c1ccc2c(c1Cl)CCCO2)C(=O)c1cccc(I)c1	29037349	ODSKCVUVRFORAQ-UHFFFAOYSA-N	512.775	4.855	50	1	KJGF	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl	139108920	WOFMFGQZHJDGCX-KXFQXVLOSA-N	521.437	4.869	50	1	KJGF	
CCCCCCCCCCCCCCCCOC[C@H](CCl)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	160874521	NKASHFOXPIXFGC-CEGFMICPSA-N	720.134	4.801	50	1	KJGF	
COC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[P@](=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)C[C@@H]1N=[N+]=[N-]	299805724	XAEGJCGFOOMHCU-HHROLEFMSA-N	706.832	4.824	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](CCl)([C@H]2CCN2C(=O)OC(C)(C)C)N1C(C)=O	963305276	WQWIPKRUFXHGRP-WLNFMEGKSA-N	787.288	4.933	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCc2c(cc[nH]c2=N)-c2cc(cc(N)n2)CC[C@@H]2O[C@@]2(CCCO)C(=O)O[C@H]1C3	2356650336	AXZSVODTZNWWPW-PLDXKCJDSA-N	706.843	4.692	50	1	KJGF	
CC[C@@H]1C#C[C@@H]2C=C3CCc4cc(O)c(O[C@@H]5C[C@H](Cc6ccc[nH]6)C6=CCNC(N)=C6CSSC[C@H](CO)[C@@H]5O)cc4[C@@H]3C[C@H](O)[C@@H]2[C@H](OCCO)CC[C@@H](NC[C@@H](C)O)C1	2356815115	COWFMZCCJNWEMS-ZHOHIOFESA-N	893.226	4.664	50	1	KJGF	
NC(=O)c1oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H]4OCSSC[C@H](c5cc[nH]c5)[C@H]([C@@H]5CC#C[C@H](O)C[C@H]6C=CC(=CC5)c5ccccc56)CN[C@@H](O)[C@@]34O)ccc2c(=O)c1-c1ccc(O)cc1	2356824217	GTOZTGNFEUCHKU-NIOFQODFSA-N	964.084	4.820	50	1	KJGF	
COC(=O)[C@H](CSSC[C@H](NCCC(=O)c1sccc1Br)C(=O)OC)NCCC(=O)c1sccc1Br	72113972	PYSOJDWXEYPWEF-HOTGVXAUSA-N	702.534	4.824	50	1	KJGF	
COC(=O)[P@@](=O)(OC)OCCCn1c(=O)c(C)cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O	170056861	DLNDONLSMKZXLS-VDZANIRESA-N	783.983	4.540	50	1	KJGF	
CNC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cccc(F)c3F)cc2F)c2c(N)ncnc21	224175686	CJCOYQRLWHQOQL-VJSYINPZSA-N	590.610	4.724	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1	587838690	DOBQLORMZFDYQL-QKKBWIMNSA-N	546.300	4.545	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CBr)c1ccc(Br)cc1F	963136345	FFGWRBURXKYUPO-LIRRHRJNSA-N	550.244	4.930	50	1	KJGF	
CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccc(Br)cc3)ccc21	1857642891	AWYXUDWXPVGWIH-HHHXNRCGSA-N	540.433	4.779	50	1	KJGF	
CC=C(C)C[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@]2(C[C@H](OC)[C@@H]1C)O[C@H]([C@H](C)[C@H](O)[C@H](C)C=CC=CC=O)[C@H](C)C[C@@H]2O	2356714988	BSBFCBHGWBTHOG-JRBFXZKTSA-N	550.777	4.842	50	1	KJGF	
CCCC=C1OC(=O)C2=C1CC[C@@H]1[C@H]3CC[C@@]4(C5=CC[C@H](C)[C@H](O)SSCNC6=CC(=CCN6)[C@H](CN6C(=O)C=CC6=O)C3=C4C(=O)O5)[C@H]21	2356864001	UUBIRLJIZSLIGH-DKLOSORXSA-N	703.883	4.896	50	1	KJGF	
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(OC(=O)c1ccco1)C(=O)CCl	40818361	MCMFCFJBMGDFKH-XVBJYKFMSA-N	504.982	4.600	50	1	KJGF	
COC(=O)[C@H]1CC[C@@H](I)[C@H]2[C@@H]1[C@H](C(=O)OC)[C@H](c1ccccc1)N2c1ccc(C)cc1	95571953	GIVWONDWHDRLQZ-ZKPZVSKHSA-N	533.406	4.717	50	1	KJGF	
CCOC(OCC)c1ccc(/C=N/NC(=O)CCN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1	103248318	HVMBUJNEWKBENB-AJBULDERSA-N	524.065	4.622	50	1	KJGF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	586939652	QNCVWPNOMATFMX-ZETCQYMHSA-N	510.308	4.756	50	1	KJGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(CCN2C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(F)cc1	587321543	KBPWZUHXIFSDJR-ATIYNZHBSA-N	524.342	4.710	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(NC(=O)C(Cl)Cl)=C(Cl)C(=O)c1ccccc12	587688949	OKDDCPHPHSWZFY-FPVGNUTFSA-N	532.624	4.933	50	1	KJGF	
CC(=O)C1(C(C)=O)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-]	43967960	IDSBWCNMFYJOTJ-HNNXBMFYSA-N	575.669	4.586	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(CBr)c1ccc(C(F)(F)F)nc1O	963080293	UWTDEBLWIVRCPR-RPPIVITFSA-N	614.415	4.923	50	1	KJGF	
O=C(CCCC[C@@H]1CCSS1)NCc1cn(CCCCCOc2ccc3ccc(=O)oc3c2)nn1	1857634105	ISEYHNAOGCNNLK-JOCHJYFZSA-N	516.689	4.964	50	1	KJGF	
C=CC[C@H]1/C=C(/C)CCOC(=O)OC(=O)CCCCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O	162646084	VQXGXTUALPRKQA-SQHFSTRWSA-N	724.804	4.714	50	1	KJGF	
COC(=O)[C@@H]1C[C@@H]([C@H](C[N+](=O)[O-])c2ccc(O[Si](C)(C)C(C)(C)C)cc2)C(=O)N1C(=O)OC(C)(C)C	195498898	VYYXNFIMASURES-ZCNNSNEGSA-N	522.671	4.756	50	1	KJGF	
Cl[C@H](Cn1ncc2c(NCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1	71329773	NBRVSSMSYRPVCE-HSZRJFAPSA-N	509.079	4.843	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCc2ccccc2)c1=O	170080124	SELFORVPMFTKKG-GZQUKPGKSA-N	694.012	4.770	50	1	KJGF	
C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)C(=O)Nc1cc(Br)cc(Br)c1	1772580896	RGCGEAUPLNMFMS-ZMOGYAJESA-N	504.182	4.747	50	1	KJGF	
CCc1cccc(CC)c1-n1nncc1CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c(N)cc4nc5ccccc5nc4c32)c2ccccc21	1772599874	SLLZOSJOEKAUDD-PSXMRANNSA-N	619.689	4.990	50	1	KJGF	
COc1cc2c(cc1OC)[C@@](CBr)(c1ccc(O)c(O)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963778802	ULKJOYZQMUHPIC-MUUNZHRXSA-N	565.420	4.502	50	1	KJGF	
O=C(CSc1nnc(Cc2c(NC(=O)CCl)sc3c2CCCC3)n1NC(=O)c1ccc(Cl)cc1)NNC(=O)c1ccccc1	72173162	JQHYOJSXOWRHFO-UHFFFAOYSA-N	672.620	4.577	50	1	KJGF	
O=C1[C@H]2[C@@H]3C[C@H]4[C@H]([C@H](Br)[C@]5(Oc6cc(O)ccc6C(=O)[C@@H]5c5ccc(F)cc5)[C@@H]24)[C@@H]3[C@H]1Br	587322801	IAGMFLKIXOWNSO-HSWRXOPMSA-N	562.229	4.867	50	1	KJGF	
CC(C=O)=CCC[C@@H](C)[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	2356408514	HSPLIGHIUTWLFK-HGJJVLJISA-N	616.836	4.517	50	1	KJGF	
C[C@]1(O)CCC[C@@H]2c3c(c4c5oc(c(Cc6ccc(NO)cc6)c(=O)c5c3OC3CCCC3)[C@H](O)C[C@@](CO)(NC(=N)N)CSSC4)O[C@@H]21	2356445046	SHDKRUHSWVWYEY-AZTQRBPTSA-N	712.891	4.818	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)C[C@H]1C=C(CNCC)CCC1	2356463584	FHLBXWWQCSUHQN-NNHLJWNSSA-N	622.891	4.561	50	1	KJGF	
CC(C)Cc1c2c(cc3c1O[C@H]1c4cc(OO[C@@H]5[C@@H](OCCN)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]5O)c(Cc5cc(O)cc(CC6CCCCC6)c5)cc4OC[C@@H]31)OCO2	2356570559	NLVAEMICVMDKKU-BIJCROERSA-N	849.927	4.762	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@@H]([C@@](C)(O)C1CCCC1)C4	2356618721	DWXJOMWSBSMXJO-CSTZYOCRSA-N	755.861	4.756	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356848513	PFTYZTYAJQNBMJ-FIALVJRFSA-N	714.910	4.520	50	1	KJGF	
CCCNC(=O)C1(C[C@@H]2CC(c3ccccc3)=NO2)CCN(C(=O)CCCCCBr)CC1	12489585	JMRMZOVWSLUPGG-NRFANRHFSA-N	506.485	4.660	50	3	KJGF	
Cc1cc([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(S(N)(=O)=O)cc1	587838654	CZVBYCRUSLLTBH-NPMABZOXSA-N	540.886	4.660	50	1	KJGF	
COc1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(OC)c1OC	587538633	QLTSRWIPZMMUBB-CYFREDJKSA-N	501.329	4.670	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CCC[C@H]2CN(CCCOC)CC[C@H]21)C3	2356690229	PTNZIOZAGAVXLG-WPMRVOFCSA-N	842.983	4.532	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=C(C=C(N)NC3)[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356828902	IMEMKLJYZLGNNM-LZXVGVFPSA-N	647.819	4.767	50	1	KJGF	
CNCC[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@H]2OCSSC[C@H]1c1cc[nH]c1	2356859386	STYYTWDTMRYVMH-LRPSALNWSA-N	887.046	4.929	50	1	KJGF	
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN3CCCC[C@@H]3CCl)ccc(NCCN3CCCC[C@@H]3CCl)c21	43532667	APJXCLQLWZEDNJ-WOJBJXKFSA-N	589.564	4.884	50	1	KJGF	
O=C(CCl)NC[C@]1(c2ccccc2Br)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587323710	SMGRTVFBQNEFQF-ISKFKSNPSA-N	518.766	4.903	50	1	KJGF	
COc1cc(N[C@@H](C)CCCNC(=O)NNC(=O)/C=C/c2cccc(C(F)(F)F)c2)c2ncccc2c1	1857636326	UVRUTWPMHMFEGX-DVQDXYAYSA-N	515.536	4.887	50	1	KJGF	
CCOC(=O)[C@]1(C(C)=O)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-]	43462937	YKCKMQKNCVPZNN-VFNWGFHPSA-N	605.695	4.560	50	1	KJGF	
C=C(/C=C/C=C(/COC[C@H](O)CO)[C@@H]1CC[C@@]2([C@@H](CCCO)C3=C(C=O)CCC[C@H]3C[C@@]2(C)O)[C@@H]1O)CCC=C(C)C	85544493	WDDSKNJLIPTUNI-MMLBAGEMSA-N	586.810	4.738	50	1	KJGF	biogenic,in-vitro
O=C(O)c1cccc2c1CCN[C@]2(c1ccc(N2CCCCC2)cc1)C(Br)Br	963137141	HMWSXCSFHHDFFA-QFIPXVFZSA-N	508.254	4.880	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCc3cn(-c4ccc(C(=O)N5CCN(c6ccccc6)CC5)cc4)nn3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1857602982	LOBHISKYIACUFK-NILUTGNKSA-N	629.758	4.954	50	1	KJGF	
C=C1[C@@H](OO)[C@@H](C)CC=CC=CC[C@@H](C=C(C)CC=CC)OC(=O)C[C@@H](O[C@@H]2O[C@H](OC)[C@H](O)[C@H](OC)[C@@H]2O)C=CC[C@H]1OC	2356746789	RFCKHGOUNFHNRF-BINVAUAFSA-N	636.779	4.570	50	1	KJGF	
Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@]1(CCC[C@H]([C@@H]2CNC(=O)C24CCCCC4)C1)[C@H](OOC[C@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@H](O)[C@@H](O)[C@@H](O)CO)C3	2356859524	SVSFDMSTULQFEL-AGQIAYOESA-N	908.014	4.864	50	1	KJGF	
O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)N[C@@H]1CCN(Cc2ccccc2)C1	27647898	TXVKJFBJSQSBSV-POLPSOBLSA-N	557.050	4.732	50	1	KJGF	
CCOC(=O)C1=C(C=O)/C(=C2\CCC(=O)[C@H](c3ccc4c(c3)=C[CH+]N=4)C2)c2c(cc3c(c2OC2CCCCC2)C[C@@H](C(C)(C)O)O3)O1	150346282	DZOVZISNHUGJRG-VDJCEUHSSA-N	638.737	4.747	50	1	KJGF	biogenic,in-vitro
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	299818643	ZLUUPZXOPGORNG-LMXJCDPRSA-N	784.394	4.916	50	1	KJGF	
CC(C)(C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C)OO	2356629044	PIBYHSHUZIRXDG-FJYKHWLYSA-N	508.740	4.940	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]24C(=O)O[C@H]1[C@H]3[C@H]1C=C[C@H]4[C@H](O)C1	2356868312	XAGFYCSFIYMCJG-KQQHJWRRSA-N	865.047	4.973	50	1	KJGF	
C=C([C@@H](O)C[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1	28255718	KTOZPNYVCJGXGK-KBOVLUHGSA-N	603.635	4.960	50	1	KJGF	
Cn1c(C[N+](C)(C)CCCCCC(=O)N2C[C@H](CCl)c3c2cc(N)c2ccccc32)ccc1S(C)(=O)=O	73224676	QLJCNIPDKOLMJP-FQEVSTJZSA-N	546.157	4.670	50	1	KJGF	
C[C@@H](NC(=O)N(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)[C@@H]3CC[C@H](C3)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1	150531480	CFGQHOYXHMEVGV-OOXYSVBOSA-N	747.982	4.597	50	1	KJGF	
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@]1(OC(=O)c1ccoc1)C(=O)CO	253633850	OFXRSNHEVGWGIR-HSFYZHTISA-N	521.437	4.869	50	1	KJGF	
Cc1c(O)c(NN)c2c(c1O)C(=O)[C@]1(Cl)C[C@H](Cl)C(C)(C)O[C@]1(C[C@H]1C(C)(C)[C@@H](Cl)CC[C@@]1(C)O)C2=O	2356852648	QRVJERJYQRDSLY-HXORVUTDSA-N	577.933	4.778	50	1	KJGF	
CCCC=C1OC(=O)C2=C1CC[C@@H]1[C@H]3CC[C@@]4(C5=CC[C@H](C)[C@H](O)SSCNC6=CC(=CCN6)[C@@H](CN6C(=O)C=CC6=O)C3=C4C(=O)O5)[C@H]21	2356864006	UUBIRLJIZSLIGH-WSIPUOPZSA-N	703.883	4.896	50	1	KJGF	
Cc1cc2c(cc1C)[n+](=O)c(C(=O)C/C(=N/NC(=O)c1ccccc1O)C(=O)Nc1ccccc1C(C)C)c(C)n2O	136794938	KENUWQMQZRLHJU-UHFFFAOYSA-O	570.626	4.545	50	1	KJGF	
CCCCCCc1ccc([C@]2([C@@H](C)Cl)Oc3cc(O[C@@H]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	587282854	BSYCSVCROQOPBE-WVIBLBHJSA-N	669.167	4.542	50	1	KJGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCCl)c1ccn(S(=O)(=O)c2ccccc2)c1	587608138	PFHTWSZCWZAWLC-OZXSUGGESA-N	509.967	4.917	50	1	KJGF	
Cc1nn(CCCCl)c(C)c1[C@H]1c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962932123	FCIKVSMLESNVKQ-CRTAZNOZSA-N	586.472	4.830	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSSCc3cc(O)c(OC4CCCC4)cc3CC[C@H](OCO)C[C@@H]2O)cc(OC)c1O	2356356612	MKRJKGNHTIYIIU-JAYJDBRPSA-N	610.791	4.570	50	1	KJGF	
NC(=O)c1oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H]4OCSSC[C@H](c5cc[nH]c5)[C@H]([C@@H]5CC#C[C@H](O)C[C@H]6C=CC(=CC5)c5ccccc56)CN[C@@H](O)[C@]34O)ccc2c(=O)c1-c1ccc(O)cc1	2356824216	GTOZTGNFEUCHKU-JKGULYIWSA-N	964.084	4.820	50	1	KJGF	
CCOC(=O)[C@]1(C(=O)CBr)[C@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-]	49765566	BCGBBBROOVRFLZ-VFNWGFHPSA-N	684.591	4.935	50	1	KJGF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@H](O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)[C@H]2[C@H]3C(=O)OC	2356347331	GIRWPRDLMDKQLW-QXLCSADSSA-N	506.788	4.914	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2	195156397	DNVOYJNQXFVIDS-DEGBQDIHSA-N	770.367	4.526	50	1	KJGF	
Cc1cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	587605669	DQKZQTWLWVPONC-GRKNLSHJSA-N	609.100	4.917	50	1	KJGF	
O=C(O)c1cccc2c1CCN[C@]2(CBr)c1ccc(C(F)(F)F)c(I)c1	963136163	YXWSVRZGDRAJLK-QGZVFWFLSA-N	540.117	4.792	50	1	KJGF	
CC(=O)NNc1nc(C)c(C(/C=C/c2ccc(/C=C/C(=N\NC(=O)c3ccncc3)c3sc(NNC(C)=O)nc3C)cc2)=N/NC(=O)c2ccncc2)s1	95550365	BWNGGFBCYGIXIZ-CYRDEODISA-N	762.882	4.627	50	1	KJGF	
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@@]31N[C@H](C)Cc2cc(Br)c(F)cc21)C4(C)C	587849382	LBSBTLDVFWROFS-GXUQUOJISA-N	560.504	4.555	50	1	KJGF	
N#CC1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@]12C(=O)N(Cc1cnnn1-c1cccc(Br)c1)c1ccccc12	1772623703	RUVXPNOJFPCDDF-JGCGQSQUSA-N	642.477	4.628	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356292850	JRCCCMGOXSKFHK-UEVMDDLTSA-N	825.022	4.830	50	1	KJGF	
C[C@]12CCSS[C@@]3(CCC[C@H](CO)C3)[C@@]3(CCCC4=C5C[C@H]1C[C@H](CO)[C@@H](CCCO)[C@@]52CC4=O)CCNC(N)=N3	85549321	IVXWNSULFVTSSR-ZYZAJRJXSA-N	605.911	4.593	50	1	KJGF	biogenic,in-vitro
CCN(CC)S(=O)(=O)c1ccc([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587533694	USVRPWFCBRXLEU-DEOSSOPVSA-N	506.462	4.852	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc(ccn4)C4(CCCC4)[C@@H]4C=C[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356735669	BGDVCVUPHCCORR-CGDFNBDSSA-N	812.963	4.562	50	1	KJGF	
COC(=O)[C@H](CCSSCC[C@H](NCCC(=O)c1sccc1C)C(=O)OC)NCCC(=O)c1cc(C)cs1	66252520	CQCBKTLAFODAQF-PMACEKPBSA-N	600.850	4.696	50	1	KJGF	
CC1(C)CCC(C)(C)c2cc([C@]3(CBr)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)ccc21	587281590	CWXDWGTXPUVBLG-XJEPZGPOSA-N	725.629	4.535	50	1	KJGF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CBr)c(CN3C(=O)c4ccccc4C3=O)c2c1	587616960	ICEDCPNPYSYOLQ-UHFFFAOYSA-N	599.419	4.577	50	1	KJGF	
CCOP(=O)(OCC)[C@H](NNC(=O)CSc1nnc(-c2ccncc2)o1)c1ccc(Br)cc1	1857576347	XXRYEMPWTNAGMS-IBGZPJMESA-N	556.379	4.572	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@H](C)Cc2cccc(c2)C1	2356639560	VBWGPQUYIIMKSK-HJKASLFHSA-N	759.041	4.900	50	1	KJGF	
CNCc1ccc(CO)c([C@@H]2C=C[C@@H]3CCC4=C5C[C@H]6C[C@H](CO)[C@H](CCCO)[C@@]5(CC4=O)[C@@]6(C)CCSSC[C@@]34NC(=N)NC[C@@H]24)c1	2356773542	BYQHGMHLJMNUOT-CWAKZUDUSA-N	695.008	4.899	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C	28572350	DYFCEKWVTCPDCS-MCGMGUOFSA-N	678.830	4.706	50	1	KJGF	
COc1ccccc1N1CCN(C(=S)SSC(=S)N2CCN(c3ccccc3OC)CC2)CC1	212430099	JFLDMSVKVZFIEF-UHFFFAOYSA-N	534.798	4.599	50	1	KJGF	
[C-]#[N+]/C(=C/C(C)(C)N1CCNCC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1	230574829	RRCVSSIGANMTKE-DPRDIOBOSA-N	609.710	4.657	50	1	KJGF	
Cc1cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1NC(=O)c1nnc(O)c2ccccc12	587546846	YCPUATWJPLGNQD-QABMSTFYSA-N	570.989	4.939	50	1	KJGF	
Cc1cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	587611147	ZKAUPDLTXXCKSW-RPLLCQBOSA-N	539.009	4.543	50	1	KJGF	
COc1cc2c(cc1OC)[C@@](CBr)(c1ccccc1C#N)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963775065	ILFMNIUGVREDQI-GDLZYMKVSA-N	558.432	4.963	50	1	KJGF	
CNCC[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@H]2OCSSC[C@@H]1C1=CCN=C1	2356871737	YKPUCUNPKGOVDF-PTRIRYRASA-N	845.029	4.954	50	1	KJGF	
CCN(CC)S(=O)(=O)c1ccc([C@@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587843073	YJGKYOYWCWEANM-LHSJRXKWSA-N	548.316	4.791	50	1	KJGF	
CC(C)[C@H](Br)C(=O)Nc1cccc([C@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1	962674418	WQLQAXZPZUFLFS-ZDJNHPEVSA-N	524.459	4.955	50	1	KJGF	
COc1ccc2c(c1OC)[C@@]1(C(C#N)=C(N)NC13CCCCC3)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2	962678042	OSVOCSNPRSZLGB-HHHXNRCGSA-N	526.559	4.616	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)C[C@@H]1C=C(CNCC)CCC1	2356642505	JYXUOPKVXZCRDN-HMTJXPPRSA-N	598.869	4.539	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)C(I)=CN(CC(=O)OCCCl)C=C2I	587736113	YXXINCGXWANXRN-SNVBAGLBSA-N	681.509	4.968	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](N3CCN(C(=S)SCc4ccc([N+](=O)[O-])cc4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1857552423	VQNQQNBFDYKWMZ-DYNDHCHKSA-N	563.742	4.939	50	1	KJGF	
Cc1c(C)c2ccc(OCCn3cc(CCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)nn3)cc2oc1=O	1857748236	NCQZAYYFXAEAGJ-BYJCEJIXSA-N	595.693	4.847	50	1	KJGF	
CC(C)(O)[C@@H]1Cc2c(c3c4oc5c(c(=O)c4c2OC2CCCC2)[C@H](c2ccc(NO)cc2)CC[C@@]5(O)C[C@@](CO)(NC(=N)N)CSSC3)O1	2356292655	ITQOQHROPONAAU-CREWBGRDSA-N	712.891	4.602	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)Cc3c[nH]c(=N)cc3[C@H]2[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356292847	JRCCCMGOXSKFHK-RJCWPBOBSA-N	825.022	4.830	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@](C)(CC[C@H]1CNC(=O)C13CCCC3)O2	2356867547	WSWCRXKFWGFLDR-SSPLHBKTSA-N	896.003	4.646	50	1	KJGF	
N#CC(C#N)=C1C(=O)N(Cc2ccc(OCCOCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21	72129914	MGOAXAFMVAMUSS-SANMLTNESA-N	630.698	4.631	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c1ccccc12	587687067	FHLQASNYNOPVTL-AOUSDQRYSA-N	532.624	4.933	50	1	KJGF	
COc1ccc(F)cc1[C@]1(CCl)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962970317	OHCQDFGYUPPAFD-PCSIMMBESA-N	588.415	4.929	50	1	KJGF	
Cc1ccc(-n2nncc2CN2C(=O)[C@]3(C(C#N)=C(N)Oc4c(N)cc5nc6ccccc6nc5c43)c3ccccc32)cc1Cl	1772602637	QKYJSLIEUFGKHG-XIFFEERXSA-N	612.053	4.827	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC(=CCN4)C4(CCCC4)C[C@]4(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]4O)C(O)=CC(CC3CCCCC3)=C[C@H]12	2356857586	SKLPMUIRIFBNGG-RWDZGBIESA-N	766.979	4.833	50	1	KJGF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H](n2cc(-c3ccc(Br)cc3)nn2)[C@H]1Br	49793455	NZVSQWCKQJGRFR-PGRDOPGGSA-N	543.215	4.998	50	1	KJGF	
O=C(CSc1nnc(Cc2c(NC(=O)c3ccccc3)sc3c2CCCC3)n1NC(=O)c1ccccc1)NNC(=O)c1ccccc1	72173457	RKWJSIVDWMXRNX-UHFFFAOYSA-N	665.801	4.999	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@@H]1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C	84652261	UUCOHTKAVQHJKS-RUOSMJMBSA-N	719.883	4.833	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]2([C@H](C)O)C#C[C@H]3CCC[C@@]4(C[C@@H](CCN4)Oc4cc(c(CO)cc4O)C[C@H]31)[C@H]1CC[C@@H](CN1)SSCC1(CCCCC1)NC(=N)NC2	2356638527	HYTXTCKRJRALLU-FECSIJTLSA-N	842.182	4.892	50	1	KJGF	
COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@@H](C)c1nc(/C=C/C[C@@H]2O[C@@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](O)C3(C)C)co1)N(C)C	169687723	FRXOVDDVHJLWBQ-TXSNFDAISA-N	929.206	4.572	50	1	KJGF	
COC(=O)[C@@H]1CS[C@H]([C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)N1	2356405610	YWEGZWCSYLPCGN-CENDIDJXSA-N	556.035	4.702	50	1	KJGF	
C=C([C@H](C[C@@H]1OC(C)(C)OC1(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@H](Cl)[C@](C)(O)[C@H](OC(C)=O)[C@@H]1OC(=O)C(C)=CC	2356679185	JIHYOJNHWUMSKV-KEULGFHPSA-N	585.134	4.929	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCN[C]4C=C5C(=CN4)CC[C@@H]4CCC[C@@]54[C@@H]4CC[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356849479	MTKREBYSQWCZKY-TURCVOCCSA-N	842.025	4.540	50	1	KJGF	
c1c[nH]c(CNCCCCCCNCCSSCCNCCCCCCNCc2ccc[nH]2)c1	29396610	SOBOYIJMKCWCMZ-UHFFFAOYSA-N	508.846	4.904	50	1	KJGF	
O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@](CBr)(C(=O)CBr)N1C(=O)c1ccc(Cl)cc1	963016807	MQELMPKRSGKZIS-VGSWGCGISA-N	568.649	4.527	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4CC5=C[C@@H]6CCC[C@@]6(C[C@@]6(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]6O)c3ccnc(c35)N4)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356293228	DYFCFBPNDYHKGP-CFQRCYSASA-N	824.974	4.791	50	1	KJGF	
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@]45C[C@H](O)[C@](O)(CO)C[C@]4(C)[C@H]3CC[C@@]12CCc1cc(O)cc(c1)N1CC[C@@]2(C1=O)[C@H](CO)CCC[C@H]2CSS[C@H]5O	2356368029	KMSZXKYBPTVDNC-HQGQCGNUSA-N	900.210	4.898	50	1	KJGF	
C[C@@H]1Cc2c3c(c(Cl)c(O)c2C(=O)O1)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)C(=O)[C@H](Cl)[C@H](Cl)[C@]2(C)[C@H]1C3	2356797228	NRHSHMGYZPIQPR-FNUOWAQWSA-N	531.860	4.668	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]34c3ccccc3OC[C@@H]4Br)c(O)c2C(=O)O1	962938039	UGSBQTORESWFFD-ICJBDNCDSA-N	612.860	4.698	50	1	KJGF	
COCCOP(=O)(OCCOC)[C@@H](N/C(SC)=C(/C#N)C(=O)OCCOc1ccccc1)c1ccccc1F	103201055	KPAKIRWVLRNXTP-ZZIWUOEGSA-N	582.587	4.653	50	1	KJGF	
O=C(CSc1nnnn1-c1ccccc1)N/N=c1/scc(-c2ccc(Cl)cc2)n1-c1ccccc1	103238641	NTNQOKHVMWNBPS-SLEBQGDGSA-N	520.043	4.559	50	1	KJGF	
C=CC[C@@H]1/C=C(/C)CCOC(=O)OC(=O)CCCCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O	162645931	VQXGXTUALPRKQA-UPGNXDMNSA-N	724.804	4.714	50	1	KJGF	
CCN1CCN(C(C)(C)/C=C(/C#N)C(=O)N2CCC[C@H]2Cn2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)CC1	224449834	OTSKDHVXZWBYCH-MKEBKOIESA-N	637.764	4.864	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3CCC(=O)[C@@H](C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@](C)(O)CCCCO)C4	2356484233	NIPGXURJXBXZLW-CJMCWCPWSA-N	729.823	4.510	50	1	KJGF	
CCn1c(=O)c([C@]2(CCl)c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(N)n(Cc2ccccc2)c1=O	962471355	DBVOZSQDDAWDLC-UKZNZPTOSA-N	692.172	4.798	50	1	KJGF	
COc1cc2c(cc1OC)[C@](c1ccc(C)cc1)([C@@H](Br)CC(=O)O)N(C(=O)c1ccccc1N)CC2	963154705	DOFVGSWJGABBGS-LBNVMWSVSA-N	553.453	4.775	50	1	KJGF	
CC(C)Oc1ccc(Nc2ncc(C(=O)NNC(=O)OC(C)(C)C)c(=O)n2Cc2ccc(Cl)cc2)cc1F	1772608997	GZNSKBRBGCPJJE-UHFFFAOYSA-N	545.999	4.784	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@@H]6CC[C@@](CO)(C[C@H]61)[C@H]1CC=C[C@@H](C4=O)[C@@]512)CCNC(=N)N3	2356356238	YSPQXDVBQZJHFY-NEGOBLGJSA-N	513.773	4.685	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]23[C@H](C(=C(C)C=O)CC[C@]2(O)CCNC)[C@H](CCO)CC[C@@]13O)CCC=C(C)C	2356458114	HNSVVUJIJHNZDR-ZCBBPUBCSA-N	555.800	4.950	50	1	KJGF	
COc1c(Br)c(C[C@@H](Br)CBr)c(Br)c2c1OCO2	2356538321	ANABQXMYIBYASY-RXMQYKEDSA-N	509.814	4.650	50	1	KJGF	
Cc1cc([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(S(N)(=O)=O)cc1	587842310	UFHXNDLFWNNGRL-ZLOXQWCVSA-N	540.886	4.660	50	1	KJGF	
O=C1CC[C@@]2(c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1Cl	962578917	YEZCSGDPUUMYMI-FAHANXHHSA-N	502.954	4.508	50	1	KJGF	
CC1(C)C[N@@]1P(=O)(NC(=O)OCC/N=C1/C(O)=C(Cl)/C(=N\CCOC(=O)N[P@@](=O)([N@]2CC2(C)C)[N@@]2CC2(C)C)C(O)=C1Cl)[N@]1CC1(C)C	1857561942	GETOVEGRORMMSH-RPICCFDTSA-N	753.562	4.944	50	1	KJGF	
O=C(COc1ccc(N2C(=O)[C@@H](Cl)[C@@H]2c2ccccc2)c2cccnc12)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21	1911572110	RKZLHAHEDYSXML-YJIJJYEESA-N	623.113	4.619	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)[C@H]2C=C[C@H]3CN(CCCOC)CC[C@]31CC[C@@H]2CCO)C4	2356359527	MWDRQPHQJVXUEG-JJOSQARBSA-N	951.123	4.869	50	1	KJGF	
C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@H](C(N)=O)[C@H](O)[C@](C)(N=C=O)[C@@H]5CC[C@]43C)[C@H]12	71318885	DPHBOBMYHQCSNL-SGDNGBLZSA-N	510.719	4.984	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2	169361331	ZLUUPZXOPGORNG-VQCTVKFOSA-N	784.394	4.916	50	1	KJGF	
Cc1cc(-n2c(C)cc([C@@]3(CCl)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)c2C)ccc1Br	587282524	OJVAHIOZPHWNMX-NVGCTPTOSA-N	757.030	4.509	50	1	KJGF	
O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@](CBr)(c2ccc(C(F)(F)F)cc2F)N1	962625913	DEGTXEXEBSCZLA-CXAGYDPISA-N	516.207	4.981	50	1	KJGF	
NC1=C2CSSC[C@H](CO)[C@H](O)[C@H](Oc3cc([C@@H]4C=C[C@@H]5C#C[C@@]6(CCO)CCC[C@@H](CC6)[C@H](O)[C@@H]5[C@@H](O)C4)ccc3O)C[C@H](Cc3ccc[nH]3)C2=CCN1	2356812044	BHVNAYUWYXLWCI-KBSHTGPYSA-N	792.077	4.745	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	587605673	DQKZQTWLWVPONC-IZEXYCQBSA-N	609.100	4.917	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(CN4CCN(c5ccccn5)CC4)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	653692118	JLFQYCGNCRFTDS-JLZGMMCPSA-N	535.685	4.991	50	1	KJGF	
Cc1ncsc1[C@]1(CNC(=O)CCCl)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963013262	JOGNGUVWRRAPRM-IDISGSTGSA-N	571.486	4.727	50	1	KJGF	
Cc1[nH]nc2c1[C@](c1cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2	1772640716	UWTRFJZKBCFVRC-QHCPKHFHSA-N	551.616	4.744	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C1=C(C=O)CCC[C@@H]1C[C@]2(O)CCNC)CCC=C(C)CN[C@H](C)CCOC	2356352027	LCJRIEFNLOXWQC-KUZLTDNXSA-N	656.949	4.945	50	1	KJGF	
CC[C@@H]1CCC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2CC2=CN[C@@H]3NCC[C@H](SSC1)C3=C2	2356857474	SJAWBMIMOSYFNM-FIGSJOGKSA-N	514.713	4.788	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SS[C@H]1NC2=C4C5=C1CC=C5[C@@H]1CC[C@@H]5CCC(=C4[C@]51C[C@]1(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]1O)CN2	2356862926	VCSDUHZBOWAMRT-RUOLERFMSA-N	935.130	4.748	50	1	KJGF	
CCOc1ccc2c(=O)cc([C@@H](C)Br)oc2c1COC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C	72120371	GKXJWAIHYXCSCV-YQQIJLMBSA-N	507.377	4.813	50	1	KJGF	
O=C1OC(=O)c2cc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)ccc21	586907173	UAYYFCBPNHCEPJ-UHFFFAOYSA-N	518.437	4.823	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCCO)c(=O)oc5cc1O2)[C@H]43	2356299580	FAAZBLFEZRXXSX-IGTKDPLNSA-N	859.080	4.520	50	1	KJGF	
C=C1C[C@H](O)[C@H](C)[C@H]2C[C@@H](CSSC[C@H](n3ccnc3)CC1(C)C)[C@]1(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]21CO	2356359014	BGQCSKQUBFDERM-WUPXNJHZSA-N	660.943	4.582	50	1	KJGF	
C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCO)c(=O)oc5cc1O2)[C@H]34	85594538	RQPONHDWCVOFAK-LVBXRGSNSA-N	817.043	4.874	50	1	KJGF	biogenic,in-vitro
CCCCOC(=O)CN(CCCn1c(=O)c(C)cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O)CC(=O)OCCCC	170071142	PXBIRKGRLFUOMW-FKPGQKQDSA-N	875.244	4.906	50	1	KJGF	
Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O	170171214	GJLXPBUYTOEBFF-IWEUKVTLSA-N	634.919	4.732	50	1	KJGF	
CCn1cc(C(=O)N/N=C/c2ccc(F)cc2)c2cc(-c3nc(CN4CCC(O)CC4)cs3)ccc21	1911578821	PWAZQKZAAWGKFG-IPPBACCNSA-N	505.619	4.644	50	1	KJGF	
C[C@]1(O)CCC[C@@H]2c3c(c4c5oc(c(Cc6ccc(NO)cc6)c(=O)c5c3OC3CCCC3)[C@H](O)C[C@](CO)(NC(=N)N)CSSC4)O[C@H]21	2356445048	SHDKRUHSWVWYEY-HEKPWNLVSA-N	712.891	4.818	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSS[C@H](CCO)c3cc(O)c(OC4CCCCC4)cc3CC[C@H](OCO)C[C@H]2O)cc(OC)c1O	2356506917	RXNNUHNYCKDZKB-DLBBHHDPSA-N	668.871	4.883	50	1	KJGF	
COc1ccc(C[C@H]2NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)C3(CC3)CNC2=O)cc1Cl	27211787	CUKUJEAZJGHFEE-OZMWCSAGSA-N	702.676	4.652	50	1	KJGF	
O=C(CBr)OC[C@@H]1O[C@H](Br)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	49615392	AQVJPQFZBPWMPF-RHGZZMJMSA-N	676.310	4.721	50	1	KJGF	
CCOC(=O)c1c(NC(=O)CCl)sc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587612654	KHXVLKDUGDNOIG-UQBPGWFLSA-N	515.971	4.993	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(O)n3-c3nc(N4CCCCC4)ncc3F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	587946063	RQYZTDMSZXUHPS-RNWXUQEQSA-N	544.624	4.689	50	1	KJGF	
CCOC(=O)CCc1cc2ccoc2c2c1O[C@H]1O[C@@]3(CSSC4(CCCCC4)[C@@H](CC[C@H](C)CCC[C@@H]3O)NCCO2)[C@@]2(O)C[C@@H]3C=C[C@H](O)[C@H](CO)[C@H]3[C@@]1(O)[C@@H]2O	2356359373	JMLMCQHDJHLBTQ-SMZVIFSGSA-N	862.117	4.797	50	1	KJGF	
COC(=O)C[C@@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@@H]1C(CCl)=C2[C@H](O)C[C@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)[C@H]1OC(C)=O	2356483257	GPBIXXJZJVXGOC-VPJREIRESA-N	591.097	4.513	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]2([C@@H](C)O)C#C[C@H]3CCC[C@@]4(C[C@@H](CCN4)Oc4cc(c(CO)cc4O)C[C@@H]31)[C@H]1CC[C@@H](CN1)SSCC1(CCCCC1)NC(=N)NC2	2356638526	HYTXTCKRJRALLU-AFYVHDTRSA-N	842.182	4.892	50	1	KJGF	
NC1=NN(c2ccccc2)C(=O)[C@@H]1/C(=N\NC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(Cl)c(Cl)c1	5889225	ZBIWOJPWBGWDGV-JABNCGBESA-N	575.412	4.512	50	1	KJGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)cc1	587188372	QSMVCCSBCBCKNF-XHPQRKPJSA-N	504.638	4.978	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H]1[C@H]3C(=O)[C@H](Br)[C@H]4[C@H]3C[C@@H]1[C@H]4[C@H]2Br	587679153	FHYDHJIJZDAVFI-KBZCUKBKSA-N	548.088	4.556	50	1	KJGF	
COc1ccc([C@]2([C@H](C)Br)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1OC	962930790	WMTIXWYGHMWDEK-LHFVIUMPSA-N	528.399	4.828	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CCNCC2)O3)O1	2356543729	SGGCXOBYLNMFHV-CHTLBDDCSA-N	640.733	4.930	50	1	KJGF	
C=C(/C=C/C=C(/COCO)[C@@H]1CC[C@@]2([C@@H]3/C(=C(/C)C=O)[C@@H](C=C[C@H]3CCO)C[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	85544377	BPEAZDVOAZOACJ-ZUVVSDMBSA-N	583.810	4.556	50	1	KJGF	biogenic,in-vitro
COC(=O)Cc1ccc([C@@]2(CCl)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)s1	963853688	HKMBEEGBFYIPIL-CRICUBBOSA-N	508.036	4.891	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@H](OC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OCOC(=O)[C@@H](N)C(C)C)C(C)(C)C	1857536296	YUBNCWJQDSSNJI-RHAMUZCRSA-N	878.037	4.857	50	1	KJGF	
COc1cc2cc(c1O)CN1C[C@@](Cc3cc[nH]c(=N)c3)(CCNC(=N)NCSSCCCCC[C@H]3CC[C@@](OC(C)=O)(CC2)C[C@H]3O)CC1=O	2356299361	ANZWICDCDRQQQG-TZISMHBHSA-N	743.009	4.982	50	1	KJGF	
CCc1ccccc1C=CC[C@H](C)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@@]2(C=O)OCSSC[C@@H]1c1cc[nH]c1	2356837027	LGBBIVRQFNNGQS-WREKCOIHSA-N	916.040	4.790	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4NC5=C6C(=CCN5)[C@@]5(CCC[C@@H]5c5cccc4c56)C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356853663	RIFIRLZGYCJCHE-UGHKVTONSA-N	863.023	4.887	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)C[C@H]1C=C(CNCC)CCC1	85544431	JYXUOPKVXZCRDN-WUVXJHHSSA-N	598.869	4.539	50	1	KJGF	biogenic,in-vitro
CC(C)(/C=C(/C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)CO	224361416	FCGPRKNSMUGCDI-GRTQGXPSSA-N	555.614	4.639	50	1	KJGF	
Cc1cc(C)c2c(Cn3cc(CO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)nn3)cc(=O)oc2c1	1857575937	UPGUPXLWXQKVQC-QKEVXIHXSA-N	551.640	4.774	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OCCCO)C[C@H](C(C)(C)O)O3)O1	2356551498	HRXACMWLVREJME-PZGXJGMVSA-N	615.679	4.702	50	1	KJGF	
CCc1ccccc1/C=C/C[C@H](C)[C@H]1CN[C@@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)[c-](-c5ccc(O)cc5)c(C(N)=O)[o+]c4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2OCSSC[C@H]1C1=C[CH+]N=C1	150344000	UXCZGTWCTQSJQX-BWDVUBPASA-O	887.022	4.897	50	1	KJGF	biogenic,in-vitro
CCOC(=O)c1c(NC(=O)CCl)oc(C)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587687093	YSILWOOWQWUIPX-LADRHHBVSA-N	501.780	4.641	50	1	KJGF	
O=C(N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21)c1ccccc1OCc1ccc(Cl)cc1	653729578	GGWPXACOGNXKCV-BXVZCJGGSA-N	503.002	4.843	50	1	KJGF	
C/C(=C\[C@@]1(c2ccccc2)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C)NNC(=O)CC#N	963928534	MVFUNLPXTSAZKD-UBPRFZKSSA-N	557.058	4.511	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@H](O)N[C@@H](C)Cc2cccc(c2)C1	2356577879	VPDMYYNJXCYSSD-HJOHERDYSA-N	690.966	4.861	50	1	KJGF	
Cc1c(O)c(NN)c2c(c1O)C(=O)[C@]1(Cl)C[C@H](Cl)C(C)(C)O[C@]1(C[C@H]1C(C)(C)[C@H](Cl)CC[C@@]1(C)O)C2=O	2356852647	QRVJERJYQRDSLY-GTZMWUGMSA-N	577.933	4.778	50	1	KJGF	
CO/N=C(\Cc1ccc(OC)c(Br)c1)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(OC)c(Br)c1)=N/OC	30741126	PZTWTGQZMZZEOJ-RWRHWQIFSA-N	720.506	4.633	50	1	KJGF	
Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@@H]3C2=O)[C@@H](Br)[C@@H]4Br)c1	169302408	PKSKJABNRUWCNU-BRGLROSXSA-N	532.232	4.530	50	1	KJGF	
CCN(CC)S(=O)(=O)c1ccc([C@@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587843078	YJGKYOYWCWEANM-SPLOXXLWSA-N	548.316	4.791	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](N3CCN(C(=S)SCc4ccc(C#N)cc4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1857609078	FYSRTYLOVGBCBS-KYXLUISXSA-N	543.755	4.902	50	1	KJGF	
COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NNC(=O)c4ccc5ccccc5c4)cccc2-3)cc1	1494241	KFQUFRTZLXDXFK-UHFFFAOYSA-N	503.518	4.916	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@H](Cl)[C@H]1c1ccc(Cl)cc1	98083595	RFHULRZFGAJOMG-FGZHOGPDSA-N	513.406	4.874	50	1	KJGF	
C[C@]1(OC(=O)C(=O)N(Cc2ccccc2)Cc2ccccc2)CC[C@H]2C[C@H]1OO[C@@]2(C)CS(=O)(=O)c1ccccc1	101266168	YILSWWSTQXMWPI-RWIOMCGXSA-N	577.699	4.880	50	1	KJGF	
CCc1[nH]nc2c1[C@](c1cc(-c3ccc(S(=O)(=O)N(C)C)s3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2	1772632019	VUZXGRFDLHBDHA-DEOSSOPVSA-N	565.643	4.998	50	1	KJGF	
C[C@]1(O)CCC[C@@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@H](c3ccc(NO)cc3)CC[C@]6(O)C[C@](CO)(NC(=N)N)CSS[C@H]4CO)O[C@H]21	2356291783	AHEQQURTCKMJAS-UQDKZILESA-N	768.955	4.841	50	1	KJGF	
CC=C(C=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@@]35CC[C@]3(C)[C@@H]6[C@H](C)C[C@@H]7O[C@@]6(O[C@@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](O)[C@@H]1O	2356434040	BWRWOLPTABXRGU-APECNDFUSA-N	730.936	4.819	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@@H]([C@@](C)(O)CCCCO)C3	2356780506	XYEQCHOSKZGKQW-HBGALQGUSA-N	659.732	4.585	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4c(c3)=CCN=4)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@H]([C@](C)(O)[C@@H]2CCN(CCCOC)[C@@H](CC)C2)O3)O1	2356846934	ORZWFROTDZKFPF-JOBVMMKBSA-N	869.065	4.803	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=C(C=C(N)NC3)[C@@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356853964	RLEZFGYZVBBJBW-KMDZIHFASA-N	705.899	4.692	50	1	KJGF	
O=C1[C@H](Cl)[C@]2(CC(/C=C/c3ccccc3O)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1	6009705	FVDDWMROGCYDMW-YCPOJYAPSA-N	567.048	4.879	50	1	KJGF	
CCCOc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)sc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1OCCC	49694810	SYXSJIIJRYFVAO-DPCVLPDWSA-N	582.595	4.670	50	1	KJGF	
COc1ccc([C@@H]2C=C(c3ccc(C)cc3)N(c3ccc(OC)cc3[N+](=O)[O-])[C@H]3C(=O)OC(=O)[C@H]23)c(OC)c1	102940730	SSRFGHWUEIOHSK-GCCWUPBUSA-N	530.533	4.642	50	1	KJGF	
CC(=O)O[C@H]1CC[C@@]2(CI)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[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	587295610	ZUSINQCWBOUTJD-XFJXVGHHSA-N	872.746	4.944	50	1	KJGF	
N#CC1=C(N)n2nc(-c3ccc(Cl)cc3)cc2N[C@@]1(c1ccc(N2CCOCC2)cc1)C(F)(F)F	621477908	YTPVVGRSNVHAMG-HSZRJFAPSA-N	500.912	4.574	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@@H]6CC[C@@](CO)(C[C@H]61)[C@@H]1CC=C[C@@H](C4=O)[C@@]512)CCNC(=N)N3	2356356234	YSPQXDVBQZJHFY-ATSUKPJZSA-N	513.773	4.685	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@@]13C[C@]4(O)[C@H](O)[C@H](Oc5cccc6c5C(=O)[C@@]5(C(O)=CC(Cc7cccc(CO)c7)=C[C@@H]5C6=O)[C@H](CCCO)SS[C@H]5CC(=C[C@H]12)C1=C(NCC=C13)N5)O[C@@H](CO)[C@H]4O	2356830089	JEDNNDKMKUZXAO-HAORKEANSA-N	967.172	4.643	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)/C(O)=C3\C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4/C=C\2C)C3=O)C[C@@]1(C)[N+](=O)[O-]	299818294	UOIOMGXOFWIIRU-FTNZZKTFSA-N	824.921	4.778	50	1	KJGF	
C[C@]1(c2ccc(NC(=O)CI)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587573577	ZTQUIOGLWZVQBN-NZQKXSOJSA-N	515.303	4.643	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(CBr)c1c(-c2ccc(Br)cc2)noc1C	961790222	UATAYZCFELSZMA-IUEKTVKYSA-N	710.423	4.743	50	1	KJGF	
CC=C(C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](OC(C)=O)C[C@H](C)[C@](C)(C[C@H](OC(=O)[C@@H](C)CC)C3=CC(=O)OC3)[C@@H]12	2356345969	FSGBQFACPORIQG-ANIHVQLKSA-N	669.208	4.603	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)C[C@H]1C=C(CN[C@H](C)CCOC)CCC1	2356366860	RNTHYRRWJDWFBY-RMNCOITGSA-N	656.949	4.945	50	1	KJGF	
CNCC[C@]12O[C@@H]1CCC1=C[C@@H](NC(N)=C1)C1=C[C@@H](Cn3cc4cc[nH]c4c3)NC(N)=C1CSS[C@H]1C=C[C@@]3(Cc4c(cc5oc(C)cc(=O)c5c4O)O[C@]3(C)C1)OC2=O	2356830003	JCVQEXPLUBMSMO-PGSDQYIVSA-N	852.052	4.783	50	1	KJGF	
COc1cc2cc(c1O)CN1C[C@@](CC3=CCNC(N)=C3)(CCNC(=N)NCSSCCCCC[C@H]3CC[C@@](OC(C)=O)(CC2)C[C@H]3O)CC1=O	2356865649	VKYWFDSVNLKTJM-TZISMHBHSA-N	745.025	4.652	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2	195163316	ZLUUPZXOPGORNG-NEPMHUENSA-N	784.394	4.916	50	1	KJGF	
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@]1(O)CC=C[C@@H]2C[C@@]34CC[C@@H]5[C@](O)(CO)[C@H](O)C[C@@]6(C(=O)C=C3[C@]3(O)CC[C@@H]1[C@@]23CCc1cc(O)cc(c1)N1CC[C@]2(C1=O)[C@H](CCC[C@H]2CO)[C@H](CO)SS[C@@H]6O)[C@]54C	2356526873	NYRFIPRFWPLDHY-RQVIACRISA-N	980.296	4.815	50	1	KJGF	
Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccsc4)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	170174697	LGOFNBHNMDWVIU-FHIHWIAJSA-N	686.014	4.653	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C=O)=COc1c(CSc3nncn3C)cc(Cl)cc12	587849100	ZQCCSNOKWHFODK-DAOPMYJZSA-N	549.853	4.915	50	1	KJGF	
CC(=O)O[C@H]([C@@H]1CC[C@@]23C(=O)O[C@@](C)(CC[C@@H]2Br)[C@H]13)[C@@]1(O)CC[C@@H](Br)C(C)(C)C1	2356573026	XTBOSAGGKBKMQR-CDBJINGZSA-N	536.301	4.508	50	1	KJGF	
C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@H](/C(C)=C\CO)[C@H](O)C[C@@H]%10O[C@@H]9C[C@H](C)[C@@H]8O[C@@H]7C[C@@H]6O[C@]5(C)CC=C[C@@H]4O[C@H]3C[C@H]2O1	253915836	UJQILEWLFZXTGQ-BCGNMTLOSA-N	899.128	4.900	50	3	KJGF	
O=C1c2ccccc2-c2cc(-c3ccc(N4CCN(C(=O)CCl)CC4)c(F)c3)nc3ccc(O)c1c23	586985992	JGEYSZZSAGNSQP-UHFFFAOYSA-N	501.945	4.845	50	1	KJGF	
CCCC(=O)O[C@]1([C@@]2(CCl)Oc3cc(O[C@@H]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@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C	587290619	WLDXIVKKAYCBHV-UWOYSMFVSA-N	895.370	4.781	50	1	KJGF	
COc1ccc(N/C(C#N)=C2/C(=O)c3ccccc3[C@@]23c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cn1	962626505	JTHBXDGYUBJEQS-XQELWVLDSA-N	594.624	4.869	50	1	KJGF	
COc1ccc([C@]2([C@@H](C)Br)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1OC	962930782	WMTIXWYGHMWDEK-BUTVSGKSSA-N	528.399	4.828	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@H]2[C@@H]3Cc4c5cc(c(c4O[C@@H]3O)OCNC3(CC#C[C@@H]2NC(=N)N1)CCCCC3)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@@H](O)CC5	2356769078	WFSQGLRSPWTTNS-IMNZULDYSA-N	847.113	4.938	50	1	KJGF	
CCN(CC)C(=O)c1ccc2c(c1)[C@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@H]1[C@H](C(=O)O)N2	13144748	SUNBETZXGKUILP-FYRSZQHNSA-N	504.008	4.827	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CSSC)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2	299818436	DNVOYJNQXFVIDS-FEMJCBJUSA-N	770.367	4.526	50	1	KJGF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccc(F)cc3)[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]2OC(=O)O[C@]12C	653761907	NLESUXMYDTVCEN-TTZKFANHSA-N	981.166	4.701	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OC)[C@@H]2C=CC[C@@](C)(O)[C@@H]2O3)O1	2356589078	RYWVRHIIKGLINK-XIUGDQRXSA-N	625.674	4.923	50	1	KJGF	
CC[C@@H]1Cc2cc(O)c(O[C@@H]3C[C@H](Cc4ccc[nH]4)C4=CCNC(N)=C4CSSC[C@H](CO)[C@@H]3O)cc2[C@@H]2C[C@H](O)[C@@H]3[C@H](C#C[C@@]4(CCO)CC[C@@H](C[C@@H](O)C4)[C@H]3O)C=C12	2356816770	DEUCNLUNMCNNNX-MXYVZFPESA-N	862.168	4.668	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1C[C@H]3C[C@@H]4C[C@@]5(CO)O[C@H]6Oc7cccc8c7C(=O)[C@@]7(CSSCNC9=CC(=C3CN9)[C@@]1(C2)[C@H]4[C@@](O)([C@@H]6O)[C@H]5O)C(O)=CC(Cc1cccc(CO)c1)=C[C@@H]7C8=O	2356844269	NTAUPIGZERXGGN-WKKXPZCYSA-N	937.146	4.829	50	1	KJGF	
CC(=N\NC(=O)c1oc2ccccc2c1C)/C(=N/Nc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1	49050293	ZCYHGUVNFQFHLU-KKPLQKKJSA-N	519.539	4.655	50	1	KJGF	
C=CCNC(=O)[C@@H](NC(=O)[C@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(C=C)cc1)C(C)C	150611579	KBJKYIGEOUIOLB-NKAWTWKPSA-N	742.756	4.893	50	1	KJGF	
CCN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1=O	223573418	LMDVTYWHOZORRR-SGXRDAIWSA-N	651.747	4.563	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356292009	CJGTUHLXTZFJKR-LYPJLIDISA-N	744.936	4.534	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]23[C@H]4/C(=C(/C)C=O)[C@H](C=C[C@@]4(CCO)C=C[C@@]12O)C[C@]3(O)CCNC)CCC=C(C)C	85544424	RXEBAXIYIIEIDL-BZUBSZMESA-N	577.806	4.892	50	1	KJGF	biogenic,in-vitro
C=C/C(=C\C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)CCC1=C(C)C(=O)OC1=O)CC	238748785	JRPPQSKIGUCXKH-VDWAHYHUSA-N	590.754	4.976	50	1	KJGF	
COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2CC=C(C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(O)=C3C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4C=C2C)C3=O)C[C@]1(C)[N+](=O)[O-]	253691489	UOIOMGXOFWIIRU-JFIMZZRKSA-N	824.921	4.778	50	1	KJGF	
O=c1c(OOc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	653788984	QRMKKYIDVRIVLF-UHFFFAOYSA-N	570.462	4.840	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]34c3ccccc3OC[C@@H]4Br)c(O)c2C(=O)O1	962938041	UGSBQTORESWFFD-RKKZDDPPSA-N	612.860	4.698	50	1	KJGF	
CC1=CC[C@H]([C@H](C)[C@@H]2CC[C@]3(C)[C@@H]4CC[C@H]5[C@]6(C[C@@]4(CC[C@]23C)OO6)[C@H]2C[C@@]5(C)OC(=O)[C@H]2O)OC1=O	2356655687	KMCOQMJVISZNIZ-ZJVPIVSFSA-N	514.659	4.653	50	1	KJGF	
O=C(Oc1ccc2c(c1)[C@@H]1CN(C(=O)C3CCCCC3)CC(=O)N1CC2)C1CCC2(CC1)OOC1(CCCCC1)OO2	73198794	QJMRIUZBIBUXGK-MHZLTWQESA-N	582.694	4.897	50	1	KJGF	
CN(C)C(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	224201195	UIAAIUOKBHHXCL-ICFXLVBESA-N	568.657	4.788	50	1	KJGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(NC(=O)c3nnc(O)c4ccccc34)c1C)CC2=O	587461155	PWBVHPHRIFXQLQ-NDEPHWFRSA-N	535.000	4.895	50	1	KJGF	
COc1ccc(N/C(C#N)=C2/C(=O)c3ccccc3[C@]23c2cccc(F)c2CCN3[C@@H]2CCSC2)cn1	962701776	LNDABMXLXYORRK-NGAIOEFQSA-N	512.610	4.923	50	1	KJGF	
NC1=C(C=O)[C@]2(c3ccccc3O1)c1ccoc1C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21	963190920	RVLBTQKVMIRPFU-IEWVHIKDSA-N	548.551	4.545	50	1	KJGF	
C[C@H](CCC(=O)NN=C(c1ccccn1)c1ccccn1)[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	1857761708	IUXBXXIWOULXTO-KKMGKMDNSA-N	588.793	4.723	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@H]([C@@](O)(CCCCO)C2CCN(CCCOC)CC2)O3)O1	2356370445	QQLLDYXEUNFRHR-HNVUVNIQSA-N	931.089	4.526	50	1	KJGF	
CO[C@H]1C[C@@H](C)Cc2c(O)c(cc3c2OOC(C)(C)OC3)NC(=O)C(C)=CC=C[C@@H](OC)[C@H](OC(=N)O)C(C)=C[C@@H](C)[C@H]1O	2356570339	DWDQGFVTMMHDIO-GNCKGFGUSA-N	618.724	4.843	50	1	KJGF	
CC(=CC=CC=C[C@@H]1C(C)=C[C@@H]2[C@H](CC[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]2C(=O)OC(=O)C(C)=C3C[C@H](O)[C@H](C)C3=C21)C[C@H](C)C[C@H](O)[C@H](C)C(=O)O	2356835557	KSWWJVWRJTVGFO-XMIYGUNSSA-N	782.968	4.708	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=CN[C](N)C=C3[C@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356868846	VRBWPBWVXRNOPB-QVUKGILUSA-N	704.891	4.854	50	1	KJGF	
N#CC(C#N)=C1c2cc(S(=O)(=O)Oc3ccccc3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)Oc1ccccc1)cc2[N+](=O)[O-]	49776360	XKOJGDSEHSJLAP-UHFFFAOYSA-N	630.572	4.868	50	1	KJGF	
COc1cc(Br)c(/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)cc1OC	95809754	LJMOASPDKUNNIX-MFKUBSTISA-N	506.397	4.601	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)C/C=C\CNC(=O)[C@H](C(C)(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C	98209157	SFNMYSUIYNOTIA-HIOXXDBGSA-N	742.756	4.566	50	1	KJGF	in-vitro
C[C@@H]1CC[C@H]2[C@@H](COC[C@H]3CO[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]3[C@]64OO5)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	103105787	DQMINYVJOZXSQJ-BKYLIXADSA-N	550.689	4.727	50	1	KJGF	
CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@]2(C=C(Br)C(=O)[C@H](Br)[C@H]2O)O[C@H]1OC	139359541	ARGVSNGVHWLCCB-NBSJDVKISA-N	577.354	4.698	50	1	KJGF	
C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCO)c(=O)oc5cc1O2)[C@@H]34	150345891	DBHNBOYBZLSUIR-SVCWAIRTSA-N	815.027	4.650	50	1	KJGF	biogenic,in-vitro
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)CCCC(=O)OC(C)(C)C)c1=O	195375091	NGLMUKCVEBGSSG-RCTKOJHZSA-N	760.068	4.679	50	1	KJGF	
CC(=O)O[C@H]1CC[C@@]2(CI)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[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	587295609	ZUSINQCWBOUTJD-WEXUAWOBSA-N	872.746	4.944	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C3=C(C=O)CCC[C@@H]3C[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)CN[C@@H](C)CCOC	2356352026	LCJRIEFNLOXWQC-FHYNWVMRSA-N	656.949	4.945	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCc2c(cc[nH]c2=N)-c2cc(cc(N)n2)CC[C@@H]2O[C@]2(C)C(=O)O[C@@H]1C3	2356742982	QFUAQSSBIZDZDH-PSFRKEHKSA-N	662.790	4.940	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H]([C@@H]1CNC(=N)N[C@@H](C(C)C)CSSC1)C3)CC[C@@H](O)CC(=O)CC2	2356770616	CQBWPOGXOUJYEZ-QNYAKKFESA-N	667.894	4.600	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]2(CCCO)C(=O)O[C@H]1C3	2356840314	MPSPCYVXDNMXMT-LNWUOYSBSA-N	829.014	4.638	50	1	KJGF	
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)[C@@]2(C1)[C@H](Cl)C(=O)N2c1nc2ccccc2s1	6009767	RCKFWDXMSHBSSH-APWZRJJASA-N	531.830	4.786	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@H](Cl)[C@H]1c1cccc(Cl)c1	103199314	SIJFCEGUKDOVDI-FGZHOGPDSA-N	513.406	4.874	50	1	KJGF	
CC(C)[C@H]1CSSC[C@@H]2[C@@H](C#CCC3(CCCCC3)NCOc3c4cc(c5c3O[C@@H](O)[C@H]2C5)CC[C@@H](O)CC(=O)CCc2ccc(O)c(OCO)c2C#CC4)/N=C(\N)N1	150348346	WFSQGLRSPWTTNS-NHWQBODNSA-N	847.113	4.728	50	1	KJGF	biogenic,in-vitro
Cc1cn([C@H]2C[C@H](NC(=O)CCCCc3ccc(F)cc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)nc1O	473136899	UWOQGJOMUXAYDF-WMTXJRDZSA-N	533.717	4.604	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@@H]6CC[C@@](CO)(C[C@H]61)[C@@H]1[C@@H](CCCO)C=C[C@@H](C4=O)[C@@]512)CCNC(=N)N3	2356371323	JQLQDLMRSHPVKP-HPQMEYEYSA-N	571.853	4.683	50	1	KJGF	
CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@H](OC(=O)[C@]23CCCC[C@@H]2CCC(=O)N3)C2(Cc3ccc(O)c4c3CCCO4)CCNCC2)OC(C)=O)CC[C@H]1O	2356544118	DCRUZKQQPJEXOA-OPGNTTHUSA-N	820.128	4.974	50	1	KJGF	
C=C1[C@H](OC)CC=C[C@H](O[C@@H]2O[C@H](OC)[C@H](O)[C@H](OC)[C@@H]2O)CC(=O)O[C@H](C=C(C)CC=CC)CC=CC=CC[C@H](C)[C@H]1OO	2356746791	RFCKHGOUNFHNRF-QFVWZFABSA-N	636.779	4.570	50	1	KJGF	
C[C@@H]1CC(C)(C)N[C@H](C[C@H](O[P@](=O)(N(CCCl)CCCl)N2CCOCC2)c2ccccc2)O1	43211890	LQKJHUYQOOLBBZ-DJQZNPHHSA-N	522.454	4.857	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@@H](Cl)[C@@H]1c1ccc(Cl)cc1	98083594	RFHULRZFGAJOMG-VXKWHMMOSA-N	513.406	4.874	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@@H](O[C@H]2CC=C(C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(O)=C3C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4C=C2C)C3=O)C[C@]1(C)[N+](=O)[O-]	253691495	UOIOMGXOFWIIRU-TVSWQFEWSA-N	824.921	4.778	50	1	KJGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O	653717124	PYTIMWQORGXTCO-OALUTQOASA-N	587.153	4.915	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@@H]3CNC(=O)C3)CC[C@H]1CNC1CCCCC1)O2	2356846100	OKEJWVDVQFLUPG-GZXWIXGUSA-N	979.137	4.631	50	1	KJGF	
O=C(CCCC(=O)N1C[C@H](CCl)c2ccc([N+](=O)[O-])cc21)N1C[C@@H](CCl)c2ccc([N+](=O)[O-])cc21	1651281	YKDRKLIJZUTAAQ-GASCZTMLSA-N	521.357	4.712	50	1	KJGF	
COC(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)C[C@H]3CCl	49695539	RDHFVPXFTWSRDZ-GOSISDBHSA-N	550.999	4.939	50	1	KJGF	
C[C@]1(O)CCC[C@@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@H](c3ccc(NO)cc3)C=C[C@]6(O)C[C@](CO)(NC(=N)N)CSS[C@H]4CO)O[C@@H]21	2356766155	MLUCUBPKSJRFCH-KBQYRMSASA-N	766.939	4.617	50	1	KJGF	
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/C=C/CC1)O[C@@](OC(=O)NCCCl)([C@@H]1CSC(=O)N1)C2	29041958	CHHHDCFJTWVFPK-HYVQWIGHSA-N	527.083	4.832	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1c1ccccc1	618011793	JYKVBEBHNWLWKO-RTBURBONSA-N	542.554	4.614	50	1	KJGF	
CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)CCl	653723350	VTXBAJGBSLUGMQ-RXHFISHZSA-N	655.140	4.648	50	1	KJGF	
C=C1[C@@H](OO)[C@H](C)CC=CC=CC[C@@H](C=C(C)CC=CC)OC(=O)C[C@@H](O[C@@H]2O[C@H](OC)[C@H](O)[C@H](OC)[C@@H]2O)C=CC[C@H]1OC	2356746790	RFCKHGOUNFHNRF-LDCIEEDQSA-N	636.779	4.570	50	1	KJGF	
CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2ccc(C(=O)NN)cc2[nH]1	587057855	WACDXSOXIZAPQQ-GUYCJALGSA-N	506.390	4.603	50	1	KJGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C(Br)(Br)CBr	587538568	PNAZAOIPCGCLMK-DOMZBBRYSA-N	506.972	4.603	50	1	KJGF	
CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2ccc(C#N)cc2)c(OCc2ccccc2Cl)c1	1857555676	HGSMQONOSZJZGL-VTNSRFBWSA-N	518.017	4.517	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc5c(cn4)CC[C@@H]4CCC[C@@]54[C@@H]4CC[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356294223	SMDSBBPMBFOKKF-TURCVOCCSA-N	841.017	4.958	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)Cc3c[nH]c(=N)cc3[C@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356294700	VVAMVNUMPOLWEV-HHPWFIBSSA-N	675.829	4.557	50	1	KJGF	
COc1ccc(-c2ccc(F)cc2F)cc1C(=O)N1CCC[C@H](C(=O)NCCSSCCN(C)C)C1	618017508	RNDIOUWVUXEHHQ-IBGZPJMESA-N	537.698	4.552	50	1	KJGF	
CC(C)(O)[C@@H]1Cc2c(c3c4oc(cc(=O)c4c2OC2CCCC2)[C@@H](O)C2(CCCC2)[C@@H](NC(=N)N)CSSC3)O1	2356297634	XBOKALLORGOMGP-ISJBWFOZSA-N	589.780	4.529	50	1	KJGF	
CC(=O)O[C@H]([C@@H]1CC[C@@]23C(=O)O[C@@](C)(CC[C@@H]2Br)[C@H]13)[C@]1(O)CC[C@@H](Br)C(C)(C)C1	2356573028	XTBOSAGGKBKMQR-OHWQNESQSA-N	536.301	4.508	50	1	KJGF	
CCC(=O)N[C@@H](CO)COc1ccc([C@@H](O)CNC(=O)[C@@H](O)CCC[C@H](O)[C@@H](O)[C@H](Cl)CCCCCCC[C@H](O)CCCCCCCCCCCCOC[C@@H](N)CO)cc1	162773833	VWOJVHGDTHCYLT-WNJGBFSDSA-N	876.614	4.681	50	1	KJGF	
C=CCOC(=O)N1c2ccc(O[Si](C)(C)C(C)(C)C)cc2[C@@]23O[C@]24[C@@H](C)CC(OC)(OC)[C@@]3(O)C#C/C=C\C#C[C@H]14	195494463	ZDVISHDJBPHPMI-UUHJKSRFSA-N	577.750	4.883	50	1	KJGF	
COC(=O)N1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1	224321959	IQFLKPQSHYTFGH-SSJNPLSYSA-N	667.746	4.783	50	1	KJGF	
COc1ccc(/C(=N/NC(=O)NNC(=O)NCCC[C@@H](C)Nc2cc(OC)cc3cccnc23)c2ccccc2)cc1	299832912	XKFBGYTWFFMFHI-RKXOJWHTSA-N	569.666	4.799	50	1	KJGF	
CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3cccc(Br)c3)cc2F)ccn1	169345156	JEHYCMOMKCTLTF-WKULSOCRSA-N	567.423	4.751	50	1	KJGF	
O=C(Cn1cc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)nn1)Nc1c(C(F)(F)F)n[nH]c1-c1ccccc1	473247925	JQTBQQGTNNBWTN-VWJSQJICSA-N	574.523	4.882	50	1	KJGF	
CCN(CC)S(=O)(=O)c1ccc([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587533697	USVRPWFCBRXLEU-XMMPIXPASA-N	506.462	4.852	50	1	KJGF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)CCSC)C(C)(C)C	1857565037	PVWBOQRNYMBBIM-KYBSVACCSA-N	836.069	4.843	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4CC5=C[C@@H]6CC[C@@H]7C[C@H]8C[C@@H]9C[C@@]%10(CO)O[C@@H](O3)[C@H](O)[C@@](O)([C@@H]%10O)[C@H]9[C@@]67C3=C8CNC(=C53)N4)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356847462	OWNKNJHMVPAMQC-KDDODJGFSA-N	891.077	4.542	50	1	KJGF	
Cc1cn([C@@H]2C[C@@H](Br)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O	195517166	QMELSZUTQFHGEW-CYXNTTPDSA-N	547.449	4.905	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@@H](O[C@H]2CC=C(C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(O)=C3C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4C=C2C)C3=O)C[C@@]1(C)[N+](=O)[O-]	253691484	UOIOMGXOFWIIRU-FADGYUAASA-N	824.921	4.778	50	1	KJGF	
CC(C)/C=C(/C#N)C(=O)N1CC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	261093159	DVKXBKYPQSOGFU-XLXASQRYSA-N	511.561	4.714	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1Cc1cc(F)cc(F)c1	618017731	XAAPNWRLGTXYIH-PXNSSMCTSA-N	592.561	4.967	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@@H]6CC[C@@](CO)(C[C@H]61)[C@@H]1[C@@H](CCCO)C=C[C@H](C4=O)[C@@]512)CCNC(=N)N3	2356371324	JQLQDLMRSHPVKP-MWDAVILXSA-N	571.853	4.683	50	1	KJGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(NC(=O)c3nnc(O)c4ccccc34)c1C)CC2=O	587461154	PWBVHPHRIFXQLQ-MUUNZHRXSA-N	535.000	4.895	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	587605675	DQKZQTWLWVPONC-MVSFAKPFSA-N	609.100	4.917	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@@]12Cc1cc3cc(C[C@@H](CO)CCCO)c(=O)oc3cc1O2	2356487784	LYYDTCRTTWIFJK-JYHBNCOHSA-N	805.032	4.564	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](C(C)C)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@]2(C)C(=O)O[C@H]1C3	2356826603	HYFUTOKEILGMNK-NMDMPGGCSA-N	708.903	4.558	50	1	KJGF	
C=C(c1ccc(OC(C)(C)COC(=O)CCC(=O)O)cc1)[C@@H]1COC2(OO1)C1CC3CC(C1)CC2C3	72315510	LKAAAECAYCDCQW-JJLNNQROSA-N	500.588	4.765	50	1	KJGF	investigational
CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CC2(COC2)C1	207715309	XTBYTIMEUSLGIH-CLMUKVTESA-N	622.705	4.731	50	1	KJGF	
COc1ccccc1-c1nnc(-c2ccc(C(=O)NNS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2)o1	1911575017	YQUMUENGLFKEDT-UHFFFAOYSA-N	553.811	4.996	50	1	KJGF	
C=C(CO)[C@H](CC[C@]1(C)O[C@H]([C@](C)(O)[C@@H]2CC[C@@H]3O[C@H]([C@]4(C)CC[C@H](Br)C(C)(C)O4)CC[C@]3(C)O2)C[C@H]1O)OC	2356483242	GEFRBFJCRDBHAZ-OQNHQCGXSA-N	633.661	4.586	50	1	KJGF	
COC[C@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(C=CC[C@@H]2O[C@]3(C[C@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C=C(C)C(C)=CC=CC(C)=CC#N)OC)[C@@H](O)C3(C)C)co1)N(C)C	2356549536	FRXOVDDVHJLWBQ-RASCWQECSA-N	929.206	4.572	50	1	KJGF	
COc1cc2c(cc1OCC(=O)N1C[C@H](CCl)c3c1cc(O)c1ccccc31)N=C[C@@H]1CCCN1C2=O	26269930	DMHSLTDQBSCLCK-IRXDYDNUSA-N	519.985	4.623	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C	29134210	SBRUQWZYERBBCH-IBHRRMRLSA-N	707.872	4.881	50	1	KJGF	
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(OC(=O)c1ccoc1)C(=O)CCl	40724137	NWYQZMMKNLPECF-NOEGJUJESA-N	504.982	4.600	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@@H]([C@H]2Cc3c4cc(c(OCNC5CCCCC5)c3O[C@@H]2O)CC#Cc2c(ccc(O)c2OCO)CCC(=O)C[C@H](O)CC4)C/N=C(\N)N1	85626343	HUCDOLTYBVLQHS-FBGBLXTPSA-N	811.080	4.582	50	1	KJGF	biogenic,in-vitro
C[C@@]1(CS(=O)(=O)c2ccccc2)OO[C@H]2C[C@@H]1CC[C@@]2(C)OC(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1	169370901	YILSWWSTQXMWPI-UFOCDCPFSA-N	577.699	4.880	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@@H](C4)[C@@H]1CNC(=N)N[C@H](C(C)C)CSS[C@H]1CC[C@@H](C3)[C@@H](O)CC(=O)CC2	2356352194	OUHLPCWSTKODIP-HQTJOQMPSA-N	693.932	4.989	50	1	KJGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c1C)O2	587371542	GNDXFFQJIKEYOQ-NDEPHWFRSA-N	505.018	4.882	50	1	KJGF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/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)[C@H](C)[C@H]2OC(=O)O[C@]12C	653775564	VTXIYLMHBCUNAT-VLSRLJKUSA-N	969.205	4.623	50	1	KJGF	
CNCC[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@H]2OCSSC[C@H]1C1=CCN=C1	2356871735	YKPUCUNPKGOVDF-FPMGVRCBSA-N	845.029	4.954	50	1	KJGF	
N#CC1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)S[C@@H]2C[C@H](c3ccc(O)cc3)CC[C@@H]12	169701133	KCTIFSGJUSDERL-WLENULPWSA-N	594.542	4.884	50	1	KJGF	
CCOC(OCC)c1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)nn1	195759169	JRICRVXBKBZSOA-UXGLMHHASA-N	634.945	4.558	50	1	KJGF	
CCOC(=O)c1c(NC(=O)CCl)oc(C)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587682254	BZANLFAUEATYNV-LADRHHBVSA-N	501.780	4.641	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C[C@@H]([C@H]3CNC(=O)C34CCCC4)C1)O2	2356818823	DWUPVBBRUFWXJX-VTOZKGELSA-N	920.025	4.812	50	1	KJGF	
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN3CCC[C@@H](CCl)C3)ccc(NCCN3CCC[C@H](CCl)C3)c21	43543895	CRZUFJDCSXUOTP-BGYRXZFFSA-N	589.564	4.599	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](CCl)(c2c(C)n(C)n(-c3ccccc3)c2=O)N1C(C)=O	963299885	AMKPIUGIOVHZNU-SVWFWBBMSA-N	818.305	4.770	50	1	KJGF	
Cn1c(CO[P@](=O)(NCCCCC[N+](C)(C)Cc2ccccc2)N(CCCl)CCCl)cnc1[N+](=O)[O-]	1857537588	FBJBUSORTFEGIA-PSXMRANNSA-N	564.475	4.769	50	1	KJGF	
CC(C)(C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)OO	2356629045	PIBYHSHUZIRXDG-NWJYWEQBSA-N	508.740	4.940	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc(ccn4)C4(CCCC4)[C@@H]4C=C[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356735670	BGDVCVUPHCCORR-RQYPNVDYSA-N	812.963	4.562	50	1	KJGF	
C[C@]1(OC(=O)C(=O)N(Cc2ccccc2)Cc2ccccc2)CC[C@H]2C[C@@H]1OO[C@@]2(C)CS(=O)(=O)c1ccccc1	58596320	YILSWWSTQXMWPI-QEQHDUJYSA-N	577.699	4.880	50	1	KJGF	
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@+]3([O-])CCCC[C@@H]3CCl)ccc(NCC[N@+]3([O-])CCCC[C@H]3CCl)c21	253664643	GXYOPEPYCSBIOP-WFGBTPDLSA-N	621.562	4.909	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	299818639	ZLUUPZXOPGORNG-IQZJIIIVSA-N	784.394	4.916	50	1	KJGF	
CC(=O)c1ccc2c(c1)[C@@]1(c3ccccc3OCC[C@H]1Br)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962630477	PAEJYPGNAWYBII-UNIVCBNLSA-N	530.415	4.925	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@H]2OCSSC[C@H]1C1=CCN=C1	2356821305	FZHOZCVIHNZEOC-DRXCQYBKSA-N	817.959	4.683	50	1	KJGF	
O=C(CCl)NCc1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1O	587545283	QMFSHGZRMCWNEP-UHSQPCAPSA-N	515.949	4.858	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356292006	CJGTUHLXTZFJKR-AGGJCNSKSA-N	744.936	4.534	50	1	KJGF	
COc1cc2cc(c1O)CN1C[C@@](Cc3cc[nH]c(=N)c3)(CCNC(=N)NCSSCCCCCC[C@H](O)C[C@@H](OC(C)=O)CC2)CC1=O	2356380306	ACJIEBQRQIHNDZ-AZRGUZCDSA-N	716.971	4.592	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl	253636231	WLMKFJQKEGELLN-FCQBREAJSA-N	539.427	4.817	50	1	KJGF	
C[C@H](Oc1ccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1)C(=O)NN	587330448	BQWOAMRYMNYUDG-WPBIRLGBSA-N	512.537	4.591	50	1	KJGF	
CN(c1ccc([C@@]2(CCl)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1)S(C)(=O)=O	963832262	MOFWMNLNQRJRHZ-HHHXNRCGSA-N	510.059	4.771	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSSC[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@H](CO)[C@H](O)[C@@](O)(C[C@]41C2)[C@@H]5O)NC3	2356822334	FUIDUZYOZKUADS-DYECATJWSA-N	899.097	4.583	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=C(C=C(N)NC3)[C@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356828901	IMEMKLJYZLGNNM-IHQDLWMOSA-N	647.819	4.767	50	1	KJGF	
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/C=C\CC1)O[C@@](OC(=O)NCCBr)([C@@H]1CSC(=O)N1)C2	169364057	ZPHSMQHQJGJQEQ-JWPLYGESSA-N	571.534	4.988	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]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-c1cc(Cl)ccc1Cl	587283563	GXVMYLDEUIWYNE-LMQCMXTLSA-N	732.997	4.745	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4CC5=C[C@@H]6CCC[C@@]6(C[C@]6(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]6O)c3ccnc(c35)N4)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356293230	DYFCFBPNDYHKGP-ITDJQEGRSA-N	824.974	4.791	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC(=CCN4)C4(CCCC4)C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)C(O)=CC(CC3CCCCC3)=C[C@H]12	2356857585	SKLPMUIRIFBNGG-BGENVKLPSA-N	766.979	4.833	50	1	KJGF	
C=C(/C=C/C=C(/COCO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CC/C=C(\C)CN[C@H](C)CCOC	85544255	JPBXWYMLMHUNMH-LNOVZLRFSA-N	660.937	4.529	50	1	KJGF	biogenic,in-vitro
CC(C)c1ccc([C@]2([C@@H](C)Cl)Oc3cc(O[C@@H]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)C)c1	587288050	YTNSNAJSUJRMNO-GGBCKPCJSA-N	669.167	4.666	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@]12CC[C@@]34/C(=C(/C)C=O)[C@@H](C=C[C@H]3CCO)C[C@](O)(CCNC)[C@@]4(CC1)[C@@H]2O)CC/C=C(\C)CNCC	103574589	QKMOGRVTEZBLPA-ASJIUCJUSA-N	622.891	4.706	50	1	KJGF	biogenic,in-vitro
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CBr)c1ccc(Br)cc1F	963136334	FFGWRBURXKYUPO-AUUYWEPGSA-N	550.244	4.930	50	1	KJGF	
CCS(=O)(=O)N1CCc2cc([C@@]3(CCl)c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)ccc21	963413345	GOBSJYXYQKRZPT-YZNIXAGQSA-N	578.090	4.514	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@@](C)(CCOC)Cc2cccc(c2)C1	2356372991	PWDBFCYNMPFJDJ-XLXLGXSHSA-N	847.147	4.667	50	1	KJGF	
CCN1CCN(Cc2cc(N[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@]3(C)Br)[C@]64OO5)ccc2O)CC1	103292658	VQNRKEDSFASNPQ-GABDQKFPSA-N	580.564	4.667	50	1	KJGF	
CC(=O)Nc1ccn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C#N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n1	195044036	CWIYBDWSMFKVFG-QCFAMHMHSA-N	522.795	4.651	50	1	KJGF	
COCCN1CCN(C(C)(C)/C=C(/C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1	224285907	NIYAGZIDNIWGFF-ZXWAVCEFSA-N	667.790	4.663	50	1	KJGF	
N#CC1=C(NCCC(=O)NCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O	1857555018	KGPAYUWULZYDPQ-NDEPHWFRSA-N	777.657	4.794	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4CCC[C@@]5(C[C@@H](CCN5)Oc5cc(c(C(O)O)cc5O)C[C@@H]41)[C@H]1CC[C@@H](CN1)SSCC1(CCCCC1)NC(=N)N[C@H]2C=CC[C@H]3O	2356365057	DOGPNJBXROEFFD-HCHGBTMZSA-N	882.203	4.692	50	1	KJGF	
O=C1[C@H](Cl)[C@H](c2ccccc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccc(Br)cc2c1=O	42876534	HKNWJOVXMULYLN-RTWAWAEBSA-N	595.866	4.723	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OCCCO)C[C@@H](C(C)(C)O)O3)O1	2356551499	HRXACMWLVREJME-ZTOMLWHTSA-N	615.679	4.702	50	1	KJGF	
CC1=C(C#N)[C@@H](c2ccccc2C(F)(F)F)/C(=C(\O)OCCN2CCOCC2)C(C[S@](=O)c2ccccc2)=N1	43260474	PZOBDWCMBJHOOY-IGPXXBPSSA-N	559.610	4.967	50	1	KJGF	
C[C@@]1(CS(=O)(=O)c2ccccc2)OO[C@@H]2C[C@@H]1CC[C@@]2(C)OC(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1	101266163	YILSWWSTQXMWPI-ULUUNXIZSA-N	577.699	4.880	50	1	KJGF	
COc1ccc(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)N/N=C\c3ccc(F)cc3)cn4C3CC3)CC2)cc1	103276628	WZPASUCNXOLAKW-HQDYHJHZSA-N	557.601	4.714	50	1	KJGF	
COc1cc2c(cc1OC)[C@@]1([C@@H]3[C@H]4C(=O)[C@H](Br)[C@@H]5[C@H]4C[C@@H]3[C@H]5[C@H]1Br)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963797527	YYVWRHJRDRARGK-PTZQMSOSSA-N	668.382	4.886	50	1	KJGF	
Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccsc4)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	170174690	LGOFNBHNMDWVIU-XGORAUQPSA-N	686.014	4.653	50	1	KJGF	
CC/C=C\C/C=C\C=C\C=C\C=C/[C@@H]1OC(=O)CC[C@@H](Cl)/C=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]3CC[C@@H](O)[C@H](C)O3)[C@@H](C)O2)[C@H](C)O1	255218524	HSTVDLJXYWTSDW-JUWCJSKHSA-N	767.353	4.831	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc2c(cn1)CC[C@@H]1CCC[C@@]21C[C@]1(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]1O	2356761532	NEMXVFFVSROUNB-PKBYBHQRSA-N	873.059	4.709	50	1	KJGF	
COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)n(CCCCCCBr)c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1	27559154	XDEJQYWUCXPKMA-OVNGUIQTSA-N	671.486	4.595	50	1	KJGF	
C[C@@]1(O)CCC[C@@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@H](c3ccc(NO)cc3)C=C[C@@]6(O)C[C@](CO)(N=C(N)N)CSSC4)O[C@@H]21	85594334	JBPQQGFVLNEGTM-IXOBKXDTSA-N	736.913	4.874	50	1	KJGF	biogenic,in-vitro
COC(=O)C[C@@H]1C[C@H](C)O[C@H](c2c(O)c(CO[C@]3(C)C[C@@H]4O[C@]45C(C)(C)[C@H](Cl)CC[C@]5(C)[C@H]3C(=O)O)c(OC)c3c2[C@H](OC)OC3=O)O1	2356394805	GRTLMVCOFHTXMV-BCQOWFSLSA-N	697.174	4.923	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)CN[C@H](C)CCOC	2356779544	AIYPVFMSFNMOFI-KVPZHOENSA-N	630.911	4.554	50	1	KJGF	
CC(C)C[C@@H](NC(=O)c1cccc(F)c1)C(=O)N[C@H](C=NNC(=O)c1ccccc1)CCc1ccccc1	299854666	AWYFCDJDXMJYLZ-RRPNLBNLSA-N	516.617	4.504	50	1	KJGF	
CCOC(=O)c1c(NC(=O)CCl)oc(C)c1[C@@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962954245	JAFRUGVLGCCMBO-HSZRJFAPSA-N	528.955	4.876	50	1	KJGF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](N)CCSC)C(C)(C)C	1857539535	PVWBOQRNYMBBIM-XWRKEFJQSA-N	836.069	4.843	50	1	KJGF	
CC[C@H](C)[C@H](C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N/C=C/c2ccccc2)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	1857634435	HYHXRSJNXUIXJF-OXWOTUAYSA-N	888.255	4.944	50	1	KJGF	
COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1[C@H](CN=C=S)c1cccnc1	1911576841	SDILXMMGAIISCW-RMXYQJDTSA-N	547.633	4.851	50	1	KJGF	
C[C@H]1CC(C)(C)N[C@H](C[C@@H](O[P@@](=O)(N(CCCl)CCCl)N2CCOCC2)c2ccccc2)O1	14243577	LQKJHUYQOOLBBZ-GWUOHLNQSA-N	522.454	4.857	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(OCC(=O)O)cc2)([C@@H](C)Br)N1	587672322	ZVNXWBYVUMUTCB-HTGLOVNISA-N	501.190	4.613	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c1ccccc12	587688262	KDVCPOPZJIVDKX-BTKVJGODSA-N	532.624	4.933	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@@]2(C)O)CCC=C(C)C	2356353847	CXENLOXFSCDORT-LIIQBVBMSA-N	516.719	4.944	50	1	KJGF	
CS(=O)(=O)c1cccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587361471	USXAXQXMOLTJAM-FYYLOGMGSA-N	505.361	4.584	50	1	KJGF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@]56C[C@@]7(C[C@@H]8COC[C@](CCCO)(CSSCO4)[C@@H]85)CC4(CCCC4)C[C@@H]7NN6)[C@H](O)[C@H]3O)c2c1O	2356363757	PHSZUWUIONHFMJ-CJPMLYPCSA-N	873.100	4.832	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@]2(CSSCNc4cc5c(cn4)CC[C@@H]4CCC[C@]54[C@@H]4C=C[C@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	85592378	XHFIGIVRAKCNSK-MDSJFSAWSA-N	839.001	4.734	50	1	KJGF	biogenic,in-vitro
C=C1[C@@H](OC)CC=C[C@@H](O[C@@H]2O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]2O)CC(=O)O[C@@H](/C=C(/C)C/C=C/C)CC=CC=CC[C@H](C)[C@@H]1OO	255262248	RFCKHGOUNFHNRF-PMJJLNPISA-N	636.779	4.570	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@]1(C=C[C@H](CCO)[C@@H]2C=C[C@@H]3CN(CCCOC)CC[C@H]3[C@]21O)C4	2356737437	RPGZAMRRPJQAFM-HKXBWZMZSA-N	949.107	4.645	50	1	KJGF	
O=C(NNC(=S)Nc1ccccc1)c1ccccc1Nc1ccccc1C(=O)NNC(=S)Nc1ccccc1	5582454	VEWNGONVIQGYRF-UHFFFAOYSA-N	555.689	4.693	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21	149698713	FPHXGYHQFBCZMT-VAZXNAHHSA-N	505.582	4.719	50	1	KJGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H]1c1ccc(F)cc1	587369207	FJXZPDPOUPKYMU-AHWVRZQESA-N	560.441	4.965	50	1	KJGF	
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3cccc(Br)c3)ccc21	1857641164	REQQVSQVVBSRJU-MHZLTWQESA-N	540.433	4.779	50	1	KJGF	
CCn1cc(C(=O)N/N=C(\C)c2ccc(F)cc2)c2cc(-c3nc(CN4CCN(C)CC4)cs3)ccc21	1911573898	RAKSIZLMCTWECF-ZCTHSVRISA-N	518.662	4.825	50	1	KJGF	
C[C@]1(O)CCC[C@@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@H](c3ccc(NO)cc3)CC[C@]6(O)C[C@](CO)(NC(=N)N)CSS[C@@H]4CO)O[C@@H]21	2356291780	AHEQQURTCKMJAS-ILABPXROSA-N	768.955	4.841	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@]12Cc1cc3cc(C[C@@H](CO)CCCO)c(=O)oc3cc1O2	2356840862	WIZVQVBXVWAPIN-FBBZUHMBSA-N	762.971	4.852	50	1	KJGF	
CCOc1nn2c(=N)n(CC(=O)c3cc(OC)cc(S(F)(F)(F)(F)F)c3)nc2cc1N(CC)CC	115493959	AHMFKJAKYMDCSX-UHFFFAOYSA-N	524.516	4.804	50	1	KJGF	
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(OC(=O)CCC(=O)OC(C)(C)C)C(=O)CCl	253632708	ATRIUXCDTABZSH-DVOPIDEPSA-N	567.094	4.815	50	1	KJGF	
Cc1ccc(COc2ccc(/C=N/NC(=O)Nc3nc4ccc(N5CCOCC5)cc4s3)c(O)c2)cc1	299840561	VKAHONSLUMSLBE-LQKURTRISA-N	517.611	4.882	50	1	KJGF	
CCOC(=O)CC(=O)CSc1nnc(COc2ccccc2C2=NO[C@@H](c3ccc(Cl)cc3Cl)C2)n1NC(=O)CCl	653689013	JITDXVMJWIBEPV-JOCHJYFZSA-N	640.933	4.953	50	1	KJGF	
Cc1cc2c(cc1O)[C@](CBr)(c1cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c1)N[C@H](C(=O)O)C2	963491934	OFABUZCOGPUFTF-UGSOOPFHSA-N	584.139	4.507	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSSCc3cc(O)c(O[C@@H]4CCC[C@H](CCCO)C4)cc3CC[C@@H](OCO)C[C@@H]2O)cc(OC)c1O	2356775061	GUACWZSDWYKWTP-JNIMTHFMSA-N	682.898	4.959	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C5=C(NC3)N[C@H]3CC5=C[C@@H]2[C@]41C[C@]1(O)[C@H](O)[C@H](Oc2cccc4c2C(=O)[C@@]2(CSS3)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]2C4=O)O[C@@H](CO)[C@H]1O	2356851966	QLRBQQUYKWTXNW-NFZXALGGSA-N	935.130	4.892	50	1	KJGF	
O=C(N/N=C/c1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1	27647830	OXNFBAQEROAJOS-FMFFXOCNSA-N	541.051	4.850	50	1	KJGF	
COC(=O)C1=CC[C@H]2CCC[C@]3(CCC[C@@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N2C1=O	195200730	XNUPBJSZLQXXBQ-VJQVOXFUSA-N	531.769	4.986	50	1	KJGF	
COC(=O)[C@H](CO[Si](C)(C)C(C)(C)C)N[P@](=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1O[C@@H](n2cc(C)c(O)nc2=O)C[C@H]1N=[N+]=[N-]	299805725	XAEGJCGFOOMHCU-KNQKCMMISA-N	706.832	4.824	50	1	KJGF	
NNC(=O)c1ccc2nc([C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c2c1	587224221	QSOJCDUJIDJBHU-HHHXNRCGSA-N	503.562	4.795	50	1	KJGF	
COc1ccc(-c2ccn(CC[C@](C)(C(=O)NC[C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)S(C)(=O)=O)c(=O)c2)c(F)c1	621478360	PMVMRZDNAIDPJX-FGCGYPPPSA-N	672.816	4.990	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4CCC[C@@]5(C[C@@H](CCN5)Oc5cc(c(C(O)O)cc5O)C[C@@H]41)[C@H]1CC[C@@H](CN1)SSCC1(CCCCC1)NC(=N)N[C@@H]2C=CC[C@@H]3O	2356365056	DOGPNJBXROEFFD-FDTLTTTFSA-N	882.203	4.692	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@@]2(C)O)CCC=C(C)CNCC	2356372473	FRTAZEZKHUPGJB-YTSIGKGGSA-N	529.762	4.560	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCc2c(cc[nH]c2=N)-c2cc(cc(N)n2)CC[C@@H]2O[C@]2(C)C(=O)O[C@H]1C3	2356742979	QFUAQSSBIZDZDH-HUUCPIIISA-N	662.790	4.940	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@H]3CNC(=O)C3)CC[C@@H]1CNC1CCCCC1)O2	2356846102	OKEJWVDVQFLUPG-JTJCCCRQSA-N	979.137	4.631	50	1	KJGF	
CNC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3cccc(F)c3F)cc2F)c2c(N)ncnc21	224175654	CJCOYQRLWHQOQL-KJCUYJGMSA-N	590.610	4.724	50	1	KJGF	
COc1cccc2c3c(cnc12)CCN[C@]31/C(=C(/C)NNC(=O)COc2ccc(Cl)cc2C)C(=O)c2ccccc21	963067986	PRJVVKHGQKSOKW-VVGPUZASSA-N	569.061	4.765	50	1	KJGF	
CNC(=O)[C@@H]1Cc2ccccc2[C@@](CCl)(c2ccc(F)cn2)N1C(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO	963936973	BRLIBGKQJRFJMR-WVQOJNRZSA-N	633.211	4.840	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@@]13C[C@]4(O)[C@H](O)[C@H](Oc5cccc6c5C(=O)[C@@]5(C(O)=CC(Cc7cccc(CO)c7)=C[C@@H]5C6=O)[C@H](CCCO)SS[C@H]5CC(=C[C@@H]12)C1=C(NCC=C13)N5)O[C@@H](CO)[C@H]4O	2356830091	JEDNNDKMKUZXAO-QJMVASPBSA-N	967.172	4.643	50	1	KJGF	
C[C@H](COC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC1=NS(=O)(=O)c2cc(Cl)ccc2N1	96939908	ZEYLFZQCHCVZKN-HSZRJFAPSA-N	607.092	4.716	50	1	KJGF	
COc1ccc([C@H]2C=C(c3ccc(C)cc3)N(c3ccc(OC)cc3[N+](=O)[O-])[C@H]3C(=O)OC(=O)[C@H]23)c(OC)c1	102940727	SSRFGHWUEIOHSK-SACAOSOOSA-N	530.533	4.642	50	1	KJGF	
O=S(=O)(CCCCl)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1	1857773558	ITMMOUZUEUZRFG-FCMXBYMOSA-N	644.021	4.756	50	1	KJGF	
CC1=CS/C(=C(\C#N)C(=O)N2NC(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)N1c1ccccc1	49793486	IPVILIKDHNRYRU-CNBYTKNKSA-N	530.609	4.760	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSS[C@H](CCO)c3cc(O)c(O[C@@H]4CCC[C@H](CCCO)C4)cc3CC[C@H](OCO)C[C@@H]2O)cc(OC)c1O	2356741023	DFIXHCGHNYARBO-DFLDHVLGSA-N	726.951	4.882	50	1	KJGF	
CC(C)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCCN[C@H](C(=O)OC(C)(C)C)[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	195272927	KMDQBFPGNZUGKD-OEIVGIAISA-N	922.279	4.694	50	1	KJGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)cc1	587188366	QSMVCCSBCBCKNF-LGUFXXKBSA-N	504.638	4.978	50	1	KJGF	
CCOC(=O)c1c(NC(=O)CCl)oc(C)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587682247	BZANLFAUEATYNV-CHNSCGDPSA-N	501.780	4.641	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)c1cccc(NC(=O)C(C)(C)CCl)c1	963153328	VNNDDJJHIQVFJZ-XDHUDOTRSA-N	508.040	4.857	50	1	KJGF	
CSCC[C@H](N)CSSC[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1	13891034	XHWYFTNNIZGHRW-PMOQBDJRSA-N	506.759	4.555	50	1	KJGF	
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)COc1c(C)cccc1C	28106415	GJDLVJZBHBLGQK-VBTAUBHQSA-N	623.750	4.526	50	1	KJGF	
C/C1=C\[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O	49615011	IOPJCAMLFOCAHK-XIIYGJEQSA-N	675.763	4.508	50	1	KJGF	
C=C(/C=C/C=C(/COCO)[C@@H]1CC[C@@]2([C@@H]3/C(=C(/C)C=O)[C@@H](C=C[C@H]3CCO)C[C@@]2(C)O)[C@@H]1O)CCC=C(C)C	85544537	IOXQIKVIMPBKFV-GBKOEVDVSA-N	540.741	4.966	50	1	KJGF	biogenic,in-vitro
C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCCN(C)C)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C[C@H](C)C1	95604419	PCLSPEQRBKLPMJ-WGXBSESZSA-N	560.776	4.656	50	1	KJGF	
CCOC(=O)[C@@]1(C(C)=O)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-]	100057170	YKCKMQKNCVPZNN-YCRPNKLZSA-N	605.695	4.560	50	1	KJGF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@@H]3[C@](C)(C(=O)[C@H](OC(=O)CCSSC)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	169359144	PQNIQMKEJLHFNU-ZAQOVZNKSA-N	980.161	4.823	50	1	KJGF	
Cc1onc(-c2ccccc2)c1[C@]1(CBr)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962650177	YKKXAYROCVYTHI-UIOOFZCWSA-N	506.400	4.935	50	1	KJGF	
C[C@]1(c2cccc(NC(=O)CBr)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963421528	ZMXBCQBBILMBMR-FIPFOOKPSA-N	546.421	4.917	50	1	KJGF	
CO[C@@H]1[C@H]2C(=O)c3c(O)c(CC=C(C)C)c4c(c3O[C@@]23[C@H]2C[C@@]1(OC)C(=O)[C@@]3(CC=C(C)C=O)OC2(C)C)C(C)(C)[C@@H](C)O4	2356582033	UMRUGVMKZFBRLT-FKYKLTLASA-N	608.728	4.975	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@@H]3CNC(=O)C34CCCCC4)C=C[C@H]1CNC)O2	2356827656	INYNKHCCDLVJFM-BENBTHAUSA-N	977.121	4.648	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)[C@H](CO)C=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)CC3=C(C=C(N)NC3)[C@H]2[C@]12Cc1cc3cc(C4(CCO)CCCCC4)c(=O)oc3cc1O2	2356872280	YRBBVKXMNSDNDU-BMFQOHRKSA-N	955.209	4.642	50	1	KJGF	
NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N(N)C(=O)[C@H](CCCc1ccccc1)C[P@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)CNc1ccccc1	26576256	BVONHINTCXADCU-XCVMMIJESA-N	708.800	4.973	50	1	KJGF	
O=C(CBr)OC[C@H]1O[C@H](Br)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	28771250	AQVJPQFZBPWMPF-MQNYBYKRSA-N	676.310	4.721	50	1	KJGF	
C[C@H](CCC(=O)N/N=C/c1cc2ccccc2[nH]1)[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	52956373	NKSWLMUZSRWUAR-PKKXBNDTSA-N	549.756	4.996	50	1	KJGF	
CC[C@H]1C[C@H](NC[C@H](C)O)C[C@@]12CC[C@H](Oc1cc3c(cc1O)[C@H](CCO)SSC[C@H](O)[C@@H](Cc1cc(OC)c(O)c(OCO)c1)[C@H](O)C[C@@H](OCO)CC3)C2	85595570	UXPFELRKTGGOCZ-SGCHORFDSA-N	826.084	4.569	50	1	KJGF	biogenic,in-vitro
C[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@@]2(C=O)OCSSC[C@H]1c1cc[nH]c1	2356811664	BFVBXUYYOWWIEY-BENOJQFKSA-N	871.987	4.909	50	1	KJGF	
CCOC(=O)C[C@@H](O[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]42OO3)c1ccc([N+](=O)[O-])cc1	53296164	RNFYZAVKSVZRQU-HICGGURHSA-N	505.564	4.814	50	1	KJGF	
COc1cc2c3c(c1)O[C@](CCl)([C@@]1(O)[C@@H](C)C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O	587424915	XUVOHBZMXCTAFR-MQHSTSKQSA-N	571.085	4.768	50	1	KJGF	
Cc1cc2c(cc1O)[C@@](CBr)(c1scc(Br)c1Br)N[C@H](C(=O)O)C2	963523287	GXACPQIDHLNEDO-ZBEGNZNMSA-N	540.071	4.525	50	1	KJGF	
CNC(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O	1857582938	UYPDTLHHKDBIQU-UHFFFAOYSA-N	527.287	4.678	50	1	KJGF	
CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@@]2(CSSCNc2cc(ccn2)[C@]2(CCC3(CCCC3)C2)C[C@]2(O)[C@H](O)[C@H](O4)O[C@@H](CO)[C@H]2O)C(O)=C1	2356741653	GGJRUOPQENRKFV-XAHIVXLTSA-N	736.909	4.851	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSSC[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@@]6(CO)CC[C@H]([C@@]41C2)[C@@](O)([C@@H]5O)[C@H]6O)NC3	2356862984	VDDQLUQODQCBLD-DUAJLKETSA-N	925.135	4.973	50	1	KJGF	
COC(=O)[C@@H](CSSC[C@@H](NCCC(=O)c1ccc(Br)s1)C(=O)OC)NCCC(=O)c1ccc(Br)s1	72115276	OWBQZPFOANIVAY-ZIAGYGMSSA-N	702.534	4.824	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(\C)C2	299818630	ZLUUPZXOPGORNG-GCXOAICASA-N	784.394	4.916	50	1	KJGF	
CO[C@]12OOC3(C=C1C(=O)C(C)(C)C(=O)C2(C)C)CCN(C(=O)CC[C@H]1O[C@@H]2O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]1C)[C@]52OO4)CC3	1911581008	ZSBGBOXJLKJAGF-DZGZYEKBSA-N	645.790	4.813	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(C)O)[C@@H]1O)CCC=C(C)C	2356440287	VKSJCXDXTGBFCF-VYDZHMBASA-N	530.746	4.987	50	1	KJGF	
CC(=O)O[C@@H]1CCc2cc(c(O)c(OC3CCCC3)c2)CN2C[C@@H](CC2=O)[C@@H](CCNC(=N)N)CNC(=N)NCSSCCCCCC[C@@H](O)C1	2356529906	VZXYTVMJBQRUIM-DGEPZWHSSA-N	750.045	4.584	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)CC3=CN[C](N)C=C3[C@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356816059	YXFDEMWIHUOOAV-HNLPHNEMSA-N	826.030	4.564	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3NC(=O)NCc3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	195167427	HVJMPMCPAMUYIE-UDOQEVGASA-N	737.037	4.605	50	1	KJGF	
CC(=O)O[C@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@](Cc3cc[nH]c(=N)c3)(CCNC(=N)NCSSCCCCCC[C@@H](O)C1)CC2=O	2356293451	HLHGISDNONUUSK-WNSQYSPKSA-N	743.009	4.909	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@H]2CCN(CCCOC)[C@@H](CC)[C@H]2C[C@@H](CO)[C@H]1CCCO)C4	2356540387	WLNGDYMQSBIJOR-LFFPPGITSA-N	985.181	4.700	50	1	KJGF	
C[C@@H](NC(=O)N(CC1CC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)[C@H]3CC[C@H](C3)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C)c1ccccc1	96887218	CFGQHOYXHMEVGV-ZLOPADTOSA-N	747.982	4.597	50	1	KJGF	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1ncnc(N=C=S)c1[C@H]2c1ccc(F)cc1	103280528	AKYQUIIXHGBZMI-NRFANRHFSA-N	535.626	4.924	50	1	KJGF	
CC(C)[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCCN[C@H](C(=O)OC(C)(C)C)[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	195272915	KMDQBFPGNZUGKD-DLOLZBAZSA-N	922.279	4.694	50	1	KJGF	
CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](NC(=O)Nc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N	195377227	PQWSKILKAIAIKF-FYBXHKAZSA-N	599.899	4.844	50	1	KJGF	
COc1c(Br)c(C[C@H](Br)CBr)c(Br)c2c1OCO2	238771187	ANABQXMYIBYASY-YFKPBYRVSA-N	509.814	4.650	50	1	KJGF	
NC(=O)[C@H](Cc1c[nH]c2ccccc12)N(N)C(=O)[C@H](CCCc1ccccc1)C[P@](=O)(O)[C@H](Cc1ccccc1)NC(=O)CNc1ccccc1	253635745	BVONHINTCXADCU-SWZBMXRRSA-N	708.800	4.973	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H]1[C@H]3C(=O)[C@H](Br)[C@H]4[C@H]3C[C@@H]1[C@H]4[C@H]2Br	587679158	FHYDHJIJZDAVFI-YZEMOKANSA-N	548.088	4.556	50	1	KJGF	
CC(=O)[C@]1(CBr)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	962399844	DWVLEWOCKCMFGC-YIXXDRMTSA-N	535.394	4.521	50	1	KJGF	
O=C1CCc2cc([C@]3(CBr)NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)ccc2N1	962951337	GNHWCVMMFZUJSW-QHCPKHFHSA-N	509.366	4.880	50	1	KJGF	
Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1/C=N/NC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C	1857769811	RUZHRQRKFGSNON-OGLMXYFKSA-N	522.525	4.534	50	1	KJGF	
C=CC1=C(C)C2=NC1=CC1=NC(=CC3=NC4=C(C5=NC(=C2)[C@H](C)[C@@H]5CCC(=O)O)[C@@H](C(=O)OC)C(=O)C4=C3C)C(CC)=C1C=O	2356738144	ZYDAMFBEHVESKV-FVAKTVKYSA-N	604.663	4.938	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CBr)c1ccccc1OC(F)(F)F	963138469	HWUGLKGSUKBDNV-DJJJIMSYSA-N	537.354	4.927	50	1	KJGF	
CC(C)CCc1c2oc3c(c4c(c(OC5CCCC5)c3c1=O)C[C@H](C(C)(C)O)O4)CSSC[C@H](NC(=N)N)C[C@H]2O	2356419512	VPKKPSYKJAXYGA-NPFVIJTESA-N	605.823	4.948	50	1	KJGF	
CO[C@H]1C[C@@H](C)Cc2c(O)c(cc3c2OOC(C)(C)OC3)NC(=O)C(C)=CC=C[C@@H](OC)[C@H](OC(=N)O)C(C)=C[C@H](C)[C@H]1O	2356570338	DWDQGFVTMMHDIO-FJFDMGFISA-N	618.724	4.843	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)[C@H](CO)C=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C6(CCO)CCCCC6)c(=O)oc5cc1O2)[C@@H]43	2356697655	XZYLFEOHFGSYIP-VDWWHSOMSA-N	929.171	4.761	50	1	KJGF	
Cc1c(O)c(NN)c2c(c1O)C(=O)[C@]1(Cl)C[C@H](Cl)C(C)(C)O[C@]1(C[C@H]1C(C)(C)[C@H](Cl)CC[C@]1(C)O)C2=O	2356852649	QRVJERJYQRDSLY-SDKHKIBSSA-N	577.933	4.778	50	1	KJGF	
COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(C)(=O)=O)ccc43)[nH]c2c(OC)c1OC	49694392	AOBBYGQDEDVVJT-CQSZACIVSA-N	574.011	4.641	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CBr)(c2c(Cl)cc(C(F)(F)F)cc2Cl)[C@H]1[C@@H](c1ccc(O)cc1)O3	587288959	MTDPBZAFDGJICT-AOEFNPHTSA-N	752.316	4.512	50	1	KJGF	
C[C@H](Oc1ccc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1)C(=O)NN	587330434	BQWOAMRYMNYUDG-GJABKNSGSA-N	512.537	4.591	50	1	KJGF	
O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@](CBr)(C(=O)CBr)N1C(=O)c1ccc(Cl)cc1	963016804	MQELMPKRSGKZIS-VGOFRKELSA-N	568.649	4.527	50	1	KJGF	
CC(=O)Oc1ccc(C[C@@]2(CCl)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1	963414163	JFFARZKGGCKYKM-ABYGYWHVSA-N	516.981	4.922	50	1	KJGF	
CC(C)(C)[Si](C)(C)OCCC[C@@]1(C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963706073	TZOXMNMJUSPZMD-QEMZJVQQSA-N	526.750	4.817	50	1	KJGF	
C=C(C=CC=C(CO)[C@@]12CC[C@@]34C(=C(C)C=O)[C@@H](C=C[C@@H]3CCO)C[C@@](O)(CCNC)[C@@]4(CC1)[C@H]2O)CCC=C(C)CNCC	2356396634	QKMOGRVTEZBLPA-UETZVXKXSA-N	622.891	4.706	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C3=C(C=O)CCC[C@@]3(C=C[C@H]1CCO)C[C@]2(O)CCNC)CCC=C(C)CNCC	2356642325	CULPWGNPSNCXOR-PZPNOGPGSA-N	622.891	4.706	50	1	KJGF	
CCN(CC)c1cc(/C=C/C(=O)N2C[C@@H](CBr)[C@@H]3C2=C[C@@H](OC(=O)N2CCN(C)CC2)c2[nH]c(C)c(C(=O)OC)c23)ccc1OC	28107459	DHOCGCOMUBJWMH-CJVYNUDTSA-N	698.659	4.937	50	1	KJGF	
CCC(CC)Oc1cc(C)c2nn(CC(=O)c3cc(OCCO)cc(S(F)(F)(F)(F)F)c3)c(=N)n2n1	115496527	WJKPFDKNFQMZEN-UHFFFAOYSA-N	539.527	4.797	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C[C@H]([C@H]3CNC(=O)C34CCCCC4)C1)O2	2356856800	SDMWLCFLGFVADQ-GMJIDQGGSA-N	934.052	4.819	50	1	KJGF	
COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3cc(S(C)(=O)=O)ccc43)[nH]c2c(OC)c1OC	49694391	AOBBYGQDEDVVJT-AWEZNQCLSA-N	574.011	4.641	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@@H]([C@H]2Cc3c4cc(c(OCNCCCc5ccccc5)c3O[C@@H]2O)CC#Cc2c(ccc(O)c2OCO)CCC(=O)C[C@H](O)CC4)C/N=C(\N)N1	85626354	LXVDUICLYYKLFA-FCSAYKMBSA-N	847.113	4.882	50	1	KJGF	biogenic,in-vitro
CCS(=O)(=O)c1ccc([C@]2(CBr)CC(=O)c3cc(C)cc(N)c3O2)c(Cl)c1Cl	587408502	HBFBPRZIUKZJTH-LJQANCHMSA-N	507.233	4.933	50	1	KJGF	
CC(C)(C)OC(=O)N1CC[C@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)[C@H](CO[Si](C)(C)C(C)(C)C)C1	962919681	KLFQEEJXLQAYCO-GCOVDLRRSA-N	508.707	4.899	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@]12Cc1cc5cc(C[C@@H](CO)CCCO)c(=O)oc5cc1O2)[C@H]43	2356852414	JKAFPFNRPYLRRF-WVNDEOMPSA-N	832.078	4.829	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C3=C(C=O)CCC[C@@H]3C[C@@]2(O)CCNC)[C@@H]1O)CCC=C(C)CNCC	2356427147	QAMCPTKAFMIBNV-YVNIHZSHSA-N	598.869	4.539	50	1	KJGF	
O[C@@H](CNCCCCCCNCCSSCCNCCCCCCNC[C@H](O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	28218441	FWKLIWSBAVTDDT-KYJUHHDHSA-N	678.962	4.772	50	1	KJGF	
COc1cc2ncnc(Nc3ccc(N(CCCl)CCCl)cc3)c2cc1OCCCN1CCOCC1	96922010	MSUONNWMZOWHCJ-UHFFFAOYSA-N	534.488	4.767	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H]1[C@H]3C(=O)[C@H](Br)[C@@H]4[C@H]3C[C@@H]1[C@H]4[C@H]2Br	587683297	OKFKECULRGSCEP-WXFBVTMISA-N	548.088	4.556	50	1	KJGF	
COc1ccc2c(c1OC)[C@](CCl)(c1ccc(C(F)(F)F)cn1)N(C(=O)c1ccccc1N)CC2	963142410	PNUOBPGDLDGCKD-DEOSSOPVSA-N	505.924	4.881	50	1	KJGF	
CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2ccc(C)cc2)c(OCc2ccccc2Cl)c1	1857596279	HMKZUVPCEYOILM-KBVAKVRCSA-N	507.034	4.954	50	1	KJGF	
CC(C=O)=CCC[C@H](C)[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	2356408516	HSPLIGHIUTWLFK-UZGVMMJFSA-N	616.836	4.517	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCCC1)C3	2356494555	HOSFYZCHIRBQRB-HAKHWEDRSA-N	729.823	4.583	50	1	KJGF	
CN[C@@H]1CSSC[C@@](C)(O)CC[C@@H]([C@H](C[C@@H](OC(=O)[C@]23CCCC[C@H]2CCC(=O)N3)C2(Cc3ccc(O)c(OC)c3)CCNCC2)OC(C)=O)CC[C@H]1O	85596706	XZGZLIZEALOUKY-CNHRHNRBSA-N	794.090	4.657	50	1	KJGF	biogenic,in-vitro
Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@H](Cl)[C@@H]4c4ccccc4Cl)c[nH]c3c12	103211619	PSFVNRKCRXLXFJ-QUCCMNQESA-N	501.757	4.527	50	1	KJGF	
CCCCOC(=O)CN(CCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O)CC(=O)OCCCC	170071148	PXBIRKGRLFUOMW-BWUIMVGXSA-N	875.244	4.906	50	1	KJGF	
CCOC(=O)c1cc(Br)c2[nH]c([C@H](Cc3c[nH]c4ccccc34)NC(=O)CCl)nc2c1	587010028	ZROTZJKNYUVGSV-SFHVURJKSA-N	503.784	4.622	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](CBr)(CNC(=O)OC(C)(C)C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963729638	KDFXUPMGKNXAOZ-MUUNZHRXSA-N	586.483	4.568	50	1	KJGF	
COc1cc(/C=N/NC(=O)c2cn(C3CC3)c3cc(N/N=C/c4cc(OC)c(OC)c(OC)c4)c(F)cc3c2=O)cc(OC)c1OC	1857620293	VNEHDBBXUBGZDI-KTGRAOHMSA-N	647.660	4.737	50	1	KJGF	
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@](C)(OC=C(C)C=O)[C@](C)(O)[C@@H](C)C2	2356531307	VNJBCABAVWKCJS-RCQLXUNHSA-N	530.614	4.683	50	1	KJGF	
COc1cc(C[C@@H]2[C@@H](O)CSSCc3cc(O)c(OC4CCCCC4)cc3CC[C@H](OCO)C[C@H]2O)cc(OC)c1O	85595648	YYMPOOYCXLBNNR-CLPFNFTISA-N	624.818	4.960	50	1	KJGF	biogenic,in-vitro
Cc1cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)/C(=C\C#N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O	195525432	SQJCSVASMHMSKO-VKAPRCIRSA-N	507.780	4.605	50	1	KJGF	
CN1C(=O)[C@@]23C[C@@H]4C(C)(C)[C@]5(C[C@]41CN2CC[C@@]3(C)O[Si](C)(C)C)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	196501978	CBODMSZVZPBUCU-TYKZQMRWSA-N	565.787	4.655	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(/C(C#N)=C(/c2ccc(F)cc2)N2CCOCC2)N1	587732900	KWLJXJBOIWQDCU-GKUGSLNRSA-N	522.821	4.963	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)[C@@H]1C=C[C@@]2(CO)O[C@@H](O3)[C@H](O)[C@@]1(O)[C@@H]2O	2356471580	ZLWGHMHYLKBJKX-BRWIPYIASA-N	871.043	4.703	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSS[C@H](CCCO)[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@H]2O[C@@]3(CO)CC[C@@H]1[C@@](O)([C@@H]2O)[C@@H]3O	2356856602	SBWRNKLZKQZQBB-URYXRBDDSA-N	957.177	4.724	50	1	KJGF	
O=C(Cl)CCOCC(COCCC(=O)Cl)(COCCC(=O)Cl)COCCC(=O)c1coc2ccccc12	587280722	VFNZANFAKSJUKU-UHFFFAOYSA-N	579.857	4.525	50	1	KJGF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)[C@H]2Br	587369779	ORMZIOKVZFFUDM-FAXGQEBTSA-N	539.419	4.717	50	1	KJGF	
C=CCOC(=O)[C@@H]1Cc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2[C@@](CCl)(c2c(N)n(Cc3ccccc3)c(=O)n(CC(=O)OC)c2=O)N1	963167616	AVLHIDDLIBXBCC-NDRYZEJLSA-N	785.301	4.576	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@H]([C@]2(O)CC=C[C@@H]4CN(CCCOC)CC[C@H]42)O3)O1	2356390699	ISUDLTNSSZBLCN-VUJDOOPKSA-N	897.031	4.549	50	1	KJGF	
CCc1ccccc1C=CC[C@H](C)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)O[C@H](C(N)=O)C(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@H]2OCSSC[C@@H]1C1=CCN=C1	2356839532	LVJNIFNCCVTUQE-QISFKCJMSA-N	873.039	4.781	50	1	KJGF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCC(=O)N/N=C(\C)c2ccc(Br)cc2)cc1	103283742	CFFRQNRZLRTRPR-VTNSRFBWSA-N	598.494	4.729	50	1	KJGF	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCC(=O)N/N=C(\C)c2ccc(Cl)cc2)cc1	103283755	QIWFVBCJDONZLW-VTNSRFBWSA-N	554.043	4.620	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	162195504	ZLUUPZXOPGORNG-OYMJKXGQSA-N	784.394	4.916	50	1	KJGF	
Cc1cc(/C=N/NC(=O)Nc2ccc(-c3nc(NCCCN4CCOCC4)c4sccc4n3)cc2)cc(C)c1O	299832969	HAMVEHGOJCKICS-FDAWAROLSA-N	559.696	4.971	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587545671	SCTAYLCFWYGZMZ-FKAPRUDGSA-N	585.016	4.537	50	1	KJGF	
Cc1cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587545687	SCTAYLCFWYGZMZ-OOWIMERYSA-N	585.016	4.537	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@H]3CNC(=O)C3)CC[C@H]1CNC1CCCCC1)O2	2356846101	OKEJWVDVQFLUPG-HNAWMDCISA-N	979.137	4.631	50	1	KJGF	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/NC(=O)CN5CCN(c6ccc(C#N)cc6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C	1857626956	BQHXUUFUEUFBDI-GNYKYAHQSA-N	967.086	4.898	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]2([C@H](CCCO)C3=C(C=O)CCC[C@@H]3C[C@@]2(C)O)[C@@H]1O)CCC=C(C)C	2356364652	WDDSKNJLIPTUNI-QHCJHGFCSA-N	586.810	4.738	50	1	KJGF	
CC(C)CCc1c2oc3c(c4c(c(OC5CCCC5)c3c1=O)C[C@H](C(C)(C)O)O4)CSSC[C@@H](NC(=N)N)C[C@@H]2O	2356419514	VPKKPSYKJAXYGA-WQTXXOFMSA-N	605.823	4.948	50	1	KJGF	
O=C(CCc1ccc(S(=O)(=O)N2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)cc1)NCCCCNc1ccc([N+](=O)[O-])c2nonc12	49952405	UFWICJAVKLVLQH-UHFFFAOYSA-N	726.809	4.615	50	1	KJGF	
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O	150560827	DQAYLDZTKBLPGF-RJBDQUNGSA-N	875.895	4.865	50	1	KJGF	
Cc1cc([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1-c1ccc(S(N)(=O)=O)cc1	587842306	UFHXNDLFWNNGRL-NPMABZOXSA-N	540.886	4.660	50	1	KJGF	
BrC[C@]1(c2cnc(Br)cn2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962630600	FGPNANXDFBKAHF-AUSIDOKSSA-N	514.265	4.625	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)[C@H]1CCN(CCCOC)[C@@H](CC)C1)C3	2356351031	OIRXHEKOEVOYMF-SIIMKWKZSA-N	844.999	4.920	50	1	KJGF	
CCN(CC)C(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@@H](C(=O)O)N2	169297941	SUNBETZXGKUILP-MBDOPNELSA-N	504.008	4.827	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)OCc2ccccc2)c1=O	170071008	CKUQHNYRMSJWSE-NEZSZOIJSA-N	781.090	4.843	50	1	KJGF	
CCOC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(F)cc1	1857748784	UZWPZSQIWRCKEQ-UHFFFAOYSA-N	511.513	4.519	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]23[C@H](C(=C(C)C=O)CC[C@]2(C)O)[C@H](CCO)CC[C@]13O)CCC=C(C)C	2356712535	FUMXMYVRKJLHII-GVLBJPLGSA-N	586.810	4.738	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1[C@@H]1CCS(=O)(=O)C1	587378488	VQQQMTWNCCKSNK-OXTYCOSGSA-N	518.006	4.802	50	1	KJGF	
CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]34C(C=O)=COc3cc(F)ccc34)nc(Cl)nc21	963918261	XYSSEKPRAQAPGB-AREMUKBSSA-N	505.937	4.687	50	1	KJGF	
N#C/C(=C\c1ccccc1)C(=O)N1Cc2c(cc(I)c(OCCCCl)c2I)C[C@H]1C(=O)O	49925378	RLWXIUHKINZLME-HVRVZBDQSA-N	676.676	4.849	50	1	KJGF	
CCNC(=O)N(CCCN(C)C)[P@](=O)(Cc1ccc(NC(=O)C(F)(F)F)cc1)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](CO)NC(=O)C(Cl)Cl	98208753	SITLNJAUKLVJOA-CTQJRONWSA-N	743.504	4.811	50	1	KJGF	in-vitro
COc1cnc(Cl)cc1C(=O)NNC(=O)c1c(OC)cc(OC)c2c(-c3ccc(Cl)cc3)c[nH]c12	653705996	JKMNWMHMUHBFQJ-UHFFFAOYSA-N	515.353	4.637	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1cc(S(F)(F)(F)(F)F)ccc1O	962048811	YRZNPWODGHGZEZ-LSQMVHIFSA-N	599.578	4.831	50	1	KJGF	
CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3cccc(I)c3)ccc21	1857755874	XVHXRIVFXWUHOG-HHHXNRCGSA-N	587.433	4.621	50	1	KJGF	
COC(=O)[C@]1(C)[C@@H](O)C[C@H](O)[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@H](C=O)CC=CC(C)(C)OO)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356681130	HUVRHCCQIRLNBX-JCHPVRBOSA-N	532.718	4.940	50	1	KJGF	
CCS(=O)(=O)N1CCc2cc([C@@]3(CCl)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)ccc21	587370364	VPXMCXZOZCPWTI-AOYPEHQESA-N	515.990	4.737	50	1	KJGF	
Cc1cc(N2CCC[C@H](Br)C2=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890882	FNURXAPNWHTFMZ-FQEVSTJZSA-N	508.243	4.903	50	1	KJGF	
Cc1onc(-c2ccccc2)c1[C@@]1(CBr)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962650174	YKKXAYROCVYTHI-CLJLJLNGSA-N	506.400	4.935	50	1	KJGF	
O=C(N/N=C1/C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccc(-n2cc(-c3ccccc3)nn2)cc1O	1857754017	RPHNUTQYFWGWCN-PJJLUWSFSA-N	548.990	4.974	50	1	KJGF	
C=C(C=CC=C(CO)[C@@]12CC[C@]3(CCCO)C(=C(C)C=O)CC[C@@](O)(CCNC)[C@@]3(CC1)[C@H]2O)CCC=C(C)CNCC	2356356004	XSKPGEISLREDPD-UJXAMPMZSA-N	598.869	4.684	50	1	KJGF	
CCOC(=O)C[C@@H](O[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3)c1ccc([N+](=O)[O-])cc1	102097749	RNFYZAVKSVZRQU-IPLQWIFKSA-N	505.564	4.814	50	1	KJGF	
CCN(CC)C(=O)c1ccc2c(c1)[C@H]1[C@H](Cl)[C@@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@@H](C(=O)O)N2	169297943	SUNBETZXGKUILP-RMGTVLPZSA-N	504.008	4.827	50	1	KJGF	
CC1=CC(=O)O[C@@H]2C[C@@H](CC[C@H](C)C=CC=CCC1)O[C@@](OC(=O)NCCCl)([C@@H]1CSC(=O)N1)C2	253666533	CHHHDCFJTWVFPK-VQMCVSMBSA-N	527.083	4.832	50	1	KJGF	
CC/C=C\C/C=C\C=C\C=C\C=C/[C@@H]1OC(=O)CC[C@@H](Cl)C=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]3CC[C@@H](O)[C@H](C)O3)[C@@H](C)O2)[C@H](C)O1	255218519	HSTVDLJXYWTSDW-HSWSEDORSA-N	767.353	4.831	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1NC(=O)c1nnc(O)c2ccccc12	587546845	YCPUATWJPLGNQD-NGQVCNFZSA-N	570.989	4.939	50	1	KJGF	
COc1cccc2cc([C@@]3(CBr)N[C@H](C)Cc4ccc(F)c(Br)c43)c(=O)oc12	587674660	YQIWLDWQKKSJPZ-WSVYEEACSA-N	511.185	4.876	50	1	KJGF	
C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(=O)[C@@H](C)CC)C3=CC(=O)OC3)[C@@H]12	72113108	FSGBQFACPORIQG-FKSBINAYSA-N	669.208	4.603	50	1	KJGF	in-vitro
CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CCl)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CCl)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169365223	LVRGJMXFWISSOI-IXAWQVNXSA-N	964.845	4.744	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](CBr)(C(C)=O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2	962669288	CWIOHOIVFHVALL-OAQYLSRUSA-N	500.311	4.600	50	1	KJGF	
COC(=O)c1ccc([C@@]2(CBr)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)s1	963067725	RQILPNWWEQGGQL-XWXLMPLOSA-N	593.496	4.652	50	1	KJGF	
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)[C@]1(CCl)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1	963089747	RBPAFGHAEZHIRH-JFMWHJDFSA-N	864.440	4.882	50	1	KJGF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H](n2nnc(-c3ccccc3)c2I)[C@H]1Br	1772636053	ISGUHTKNASHATN-LAUBAEHRSA-N	590.215	4.840	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)Cc3c[nH]c(=N)cc3[C@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356292843	JRCCCMGOXSKFHK-HNLPHNEMSA-N	825.022	4.830	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSS[C@H](CCO)c3cc(O)c(OC4CCCCC4)cc3CC[C@H](OCO)C[C@@H]2O)cc(OC)c1O	2356506919	RXNNUHNYCKDZKB-HUDAXLMLSA-N	668.871	4.883	50	1	KJGF	
COC(=O)[C@]1(C)[C@@H](O)C[C@H](O)[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@H](CC=CC(C)(C)OO)C(=O)O)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356655828	MDZACYBINFCJBT-HYJJBIOQSA-N	548.717	4.826	50	1	KJGF	
COc1ccc(Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957227	SLHVITVJXVEXSG-UHFFFAOYSA-N	513.510	4.841	50	1	KJGF	
CCOc1ccc([C@@]2(c3c(NC(=O)CCl)sc4c3CC[C@H](C)C4)Oc3cc(O[C@@H]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	587318736	KANQYMKIQLACIL-FZMAVDIRSA-N	808.302	4.602	50	1	KJGF	
O=C1C[C@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)Oc2c1ccc1c2CCCC1	587531741	IYNZIVFJMXOGFT-VWLOTQADSA-N	518.473	4.996	50	1	KJGF	
CO[P@@](=O)(F)CCCn1cc(CNS(=O)(=O)c2ccc3ccc4cccc5ccc2c3c45)nn1	49757470	FGKASPMUPSMNQZ-MGBGTMOVSA-N	500.492	4.853	50	1	KJGF	
N#CC1=C(N)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=C(c2nc3ccccc3[nH]2)[C@H]1c1ccc(Cl)cc1	50704614	SGSUYLGXULISEK-UWYGHVLSSA-N	542.451	4.569	50	1	KJGF	
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)c3ccc(Cl)cc3)[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]2OC(=O)O[C@]12C	253731557	AHXSTVVCFJDLHS-PMIKYGOASA-N	971.583	4.815	50	1	KJGF	
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CBr)(C(=O)CBr)N1C(=O)c1ccc(Cl)cc1	963016801	MQELMPKRSGKZIS-HTAPYJJXSA-N	568.649	4.527	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CBr)c1ccccc1OCC(F)(F)F	963141840	JUIAKHKNHAJOFO-VBKZILBWSA-N	551.381	4.969	50	1	KJGF	
CC(=O)O[C@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@](Cc3cc[nH]c(=N)c3)(CCNC(=N)NCSSCCCCCC[C@H](O)C1)CC2=O	2356293448	HLHGISDNONUUSK-ARXPFEJDSA-N	743.009	4.909	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSS[C@H](CCCO)[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@@]6(CO)C=C[C@H]([C@@]41C2)[C@@](O)([C@H]5O)[C@H]6O)NC3	2356817713	DMTVLTFBBCCEDX-NUYLQSLISA-N	981.199	4.890	50	1	KJGF	
C/C(=N\NC(=O)c1ccc(Cn2cc(Br)cn2)o1)c1ccc(NC(=O)c2ccoc2C)cc1	15905758	RQJCGWBQTJRDLP-MZJWZYIUSA-N	510.348	4.595	50	3	KJGF	
COCCNC(=O)/C(C#N)=C/c1ccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)c(OC)c1	1857613579	QTLCJIYXXVIWFF-CXUHLZMHSA-N	502.411	4.981	50	1	KJGF	
CC(C)[C@H]1OC(=O)[C@H](C)[C@H](CCC[C@H](C)Cl)OC(=O)c2csc(n2)[C@H](O)COC(=O)c2csc1n2	2356501757	MBWMZYZBCQWQOJ-JCQOCUOUSA-N	545.079	4.703	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(cc2)CC=CCNC(=O)[C@H](C(C)(C)C)NC1=O)Cc1ccc(Br)cc1)C(C)(C)C	1857742754	SFNMYSUIYNOTIA-GKQJUULYSA-N	742.756	4.566	50	1	KJGF	
C[C@@H]1O[C@H](C=C=CBr)C[C@H]2O[C@@]3(C[C@@H]2Cl)O[C@@H](C[C@@H]3Br)[C@H]1Br	2356313003	PVIUYMGCQVXTIT-IVCOQCJYSA-N	521.471	4.636	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]43	2356850742	WRKMUAPGYDXCMV-YHSWYINKSA-N	771.982	4.606	50	1	KJGF	
CN(C)CCOc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3ccc(S(C)(=O)=O)cc43)cc2c1	49678846	CNKSSIIIWWYHBN-QGZVFWFLSA-N	571.055	4.556	50	1	KJGF	
O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@](CBr)(c2ccc(F)c(F)c2Br)N1	962628911	GGHWHHSZFNZBFG-CXAGYDPISA-N	545.096	4.863	50	1	KJGF	
CN[C@H]1[C@@H](O)[C@H]2C=C[C@H]1SSC[C@](C)(O)CC[C@@H]([C@H](C[C@H](OC(=O)[C@]13CCCC[C@@H]1CCC(=O)N3)C1(Cc3ccc(O)c4c3C[C@H](CCO)CO4)CCNCC1)OC(C)=O)C2	2356349432	FHLURCLFOZKWEL-BRMVUVAASA-N	888.203	4.747	50	1	KJGF	
CC1(C)[C@@H]2C[C@@H]1C[C@H]1OB([C@@H](CCCl)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)O[C@@]21C	169979032	XDOCLNUXJQEBKF-OOUCAWOPSA-N	650.025	4.896	50	1	KJGF	
COc1c([N+](=O)[O-])cc(F)cc1[C@]1(CBr)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587569909	SKLSRGPUECWICR-GCJKJVERSA-N	504.264	4.700	50	1	KJGF	
CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]34C(C=O)=COc3cc(F)ccc34)nc(Cl)nc21	963918266	XYSSEKPRAQAPGB-SANMLTNESA-N	505.937	4.687	50	1	KJGF	
CC(C)[C@@H](C)C=C[C@H](C)[C@H]1CC[C@@H]2[C@@]1(C)CC[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@@]34CC[C@@]21OO4	2356517810	VOCXDRSORWGXMU-CJLWYBNFSA-N	592.814	4.522	50	1	KJGF	
CCN(CC)c1cc(/C=C/C(=O)N2C[C@@H](CBr)[C@H]3C2=C[C@@H](OC(=O)N2CCN(C)CC2)c2[nH]c(C)c(C(=O)OC)c23)ccc1OC	28107466	DHOCGCOMUBJWMH-VNTIWWRXSA-N	698.659	4.937	50	1	KJGF	
O=C(CCl)NNC(=O)CSc1nnc(Cc2c(NC(=O)c3ccccc3)sc3c2CCCC3)n1NC(=O)c1ccc(Cl)cc1	72173431	AMRDFGREILHODF-UHFFFAOYSA-N	672.620	4.577	50	1	KJGF	
COc1ccc(OC)c(C(=O)O[C@H]2[C@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)CCSSC)C3=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)C3(C)C)c1	169359143	PQNIQMKEJLHFNU-MSKWBVMBSA-N	980.161	4.823	50	1	KJGF	
CN1C(=O)[C@@]23C[C@@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O[Si](C)(C)C)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	195322021	CBODMSZVZPBUCU-UQWSKINBSA-N	565.787	4.655	50	1	KJGF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](Br)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[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	587283149	QYLLTTSRLIWWBB-VCAKZZPYSA-N	781.693	4.540	50	1	KJGF	
Cc1cc(C)c2c(NC(=O)CCl)c([C@]3(C)N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)sc2n1	962982186	WLAGMNAVCYBVHE-MCMMXHMISA-N	514.381	4.884	50	1	KJGF	
Cc1cccc2c1[C@@](CCl)([C@@H](C#N)c1nnc3n1CCCCC3)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963863212	QRFRFJAIRKZQMJ-IOKPGSKQSA-N	528.053	4.691	50	1	KJGF	
CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccccc3I)ccc21	1857641827	RTJXZDSSMAYJQX-HHHXNRCGSA-N	587.433	4.621	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	2356773408	YRUHMKOPEBZAFG-HBEMUUHUSA-N	559.788	4.534	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@H](O)N[C@](CCNC)(CCOC)Cc2cccc(c2)C1	2356774939	FRNPQHDUMRSXRQ-QINUBQTDSA-N	792.115	4.858	50	1	KJGF	
BrCCn1nc2c(Br)c(Br)c(Br)c(Br)c2n1	44358968	GZADGYUOQOPOFQ-UHFFFAOYSA-N	541.661	4.876	50	1	KJGF	
COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccccc4)cc3F)ccnc2cc1OCCCN1CCOCC1	221046058	RUEPFGSLNFJPIU-FADJLKOXSA-N	572.637	4.969	50	1	KJGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(S(=O)(=O)N3CCCCC3)cc1)CC2=O	587485888	JXSASEAAGMLNIL-DEOSSOPVSA-N	522.461	4.775	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](c1ccccc1)(c1ccc(O[C@H](C)C(=O)NN)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963775073	IRBOFPNIELVNGL-BUFIKQNTSA-N	618.690	4.502	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CC=C[C@@H]2CN(CCCOC)CC[C@@H]21)C3	2356371147	WPPVWTVHVBWZDN-BZIFCNNOSA-N	796.914	4.555	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC(=CCN4)C4(CCCC4)C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)C(O)=CC(CC3CCCCC3)=C[C@@H]12	2356857587	SKLPMUIRIFBNGG-XKVQFJCCSA-N	766.979	4.833	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]43	2356861643	ULEMCIWDJWRTCZ-CEEXTCFRSA-N	775.006	4.668	50	1	KJGF	
CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](SC(C)(C)C)CN1C(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc2ccccc2c1)B(O)O	1857540982	GLVXNBZSZHEHQO-GKQHHHCTSA-N	609.642	4.563	50	1	KJGF	
COC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C2=CC=C2)C1=O	43273761	RLTFVJDVGGFUJD-XMMPIXPASA-N	587.544	4.868	50	1	KJGF	
CNCCCc1ccccc1/C=C/C[C@H](C)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(=O)[c-](-c5ccc(O)cc5)c(C(N)=O)[o+]c4c3)O[C@H](C(=O)O)[C@@H](O)[C@]2(C=O)OCSSC[C@@H]1C1=C[CH+]N=C1	150343990	REOYWWQUHXQVNU-YQLSRFGRSA-O	942.102	4.738	50	1	KJGF	biogenic,in-vitro
CCC[C@H](C=NN(C)C(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)c1cc2cccc(OC)c2o1	299859590	IIBLJWSCNACHNC-WOJBJXKFSA-N	516.639	4.724	50	1	KJGF	
O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](CCl)(c2cn(-c3cccc(C(F)(F)F)c3)nn2)N1	962722509	XPTFNJAAUZGNMK-VQIMIIECSA-N	522.808	4.525	50	1	KJGF	
C[C@@H]1CC[C@H]2C[C@@H](OC[C@@H](O)CO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	49898402	WMQKSJCXJIBIIT-WDXOAQORSA-N	610.741	4.551	50	1	KJGF	
COc1cccc2cc([C@]3(CBr)N[C@H](C)Cc4cc(Br)c(F)cc43)c(=O)oc12	587672768	HOBVROSAJOCTLF-WSVYEEACSA-N	511.185	4.876	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSS[C@H](CCCO)[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@H]2O[C@@]3(CO)CC[C@@H]1[C@](O)([C@@H]3O)[C@H]2O	2356856603	SBWRNKLZKQZQBB-WTFMFNRQSA-N	957.177	4.724	50	1	KJGF	
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(OC(=O)c1ccco1)C(=O)CCl	253975201	MCMFCFJBMGDFKH-APFGWNSXSA-N	504.982	4.600	50	1	KJGF	
C=C[C@H](OC(=O)c1ccccc1)[C@@]12CO[C@@H]([C@H](CNC(=O)c3ccccc3)O1)[C@H]2O[Si](C)(C)C(C)(C)C	2356501957	SFFNTDDBVLZQIH-ABJYOQOBSA-N	523.702	4.755	50	1	KJGF	
CC(=CC=CC=C[C@@H]1C(C)=C[C@@H]2[C@H](CC[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)C(=O)[C@@H]2O)[C@@H]2C(=O)OC(=O)C(C)=C3C[C@H](O)[C@H](C)C3=C21)C[C@H](C)C[C@H](O)[C@H](C)C(=O)O	2356692178	MPPYMLNQFAPEHU-XNHGBSOYSA-N	780.952	4.916	50	1	KJGF	
Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@]1(CCC[C@H]([C@@H]2CNC(=O)C24CCCCC4)C1)[C@H](OOC[C@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@H](O)[C@H](O)[C@H](O)CO)C3	2356859525	SVSFDMSTULQFEL-HVEXGMMTSA-N	908.014	4.864	50	1	KJGF	
CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(CCl)c3ccc4c(c3)oc(=O)n4C)nc(Cl)nc21	963915114	LIIHZMBPZPKMGC-AREMUKBSSA-N	539.423	4.756	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)OC[C@@H](CO)COC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	299846343	KWMMZWZIIDCGBM-VPMYHZQLSA-N	838.941	4.744	50	1	KJGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Br)cc1)(c1ccc(CNC(=O)CCl)o1)O2	587373247	SOUNCGUIJGYQNX-HSZRJFAPSA-N	503.780	4.697	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)C(I)=CN(CC(=O)OCCCl)C=C2I	587736111	YXXINCGXWANXRN-JTQLQIEISA-N	681.509	4.968	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@@H]1CCCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)C1	618008392	ZQZVCZFZJWKZOW-JOCHJYFZSA-N	522.740	4.813	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CC=C[C@H]2CN(CCCOC)CC[C@H]21)C3	2356371150	WPPVWTVHVBWZDN-ZXSXQOESSA-N	796.914	4.555	50	1	KJGF	
C=C(/C=C/C=C(/COCO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	85544526	YRUHMKOPEBZAFG-NAFOXVHCSA-N	559.788	4.534	50	1	KJGF	biogenic,in-vitro
CN(C(=O)NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(C(F)(F)F)c(C(=O)N/N=C/c2ccccc2C(F)(F)F)s1	653897402	BYXKIPXJETYYOJ-VYVUJPJFSA-N	588.446	4.839	50	1	KJGF	
O=C(O)C[C@H](Br)[C@@]1(c2ccc(Br)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962669060	PHMRNINNNBTTEH-WDJPJFJCSA-N	562.258	4.578	50	1	KJGF	
COc1cc2nccc(Oc3ccc(NC(=O)N/N=C/c4cn(-c5cccc(F)c5)nn4)cc3)c2cc1OC	1857556318	FFZLHHSCAPHRBD-FJEPWZHXSA-N	527.516	4.920	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43	2356836504	LBKGZGGDKAGIJW-HXTGKINSSA-N	729.921	4.856	50	1	KJGF	
COc1cc(/C=N/NC(=O)C[C@@H]2CSC(N3N=C(c4ccccc4)C[C@H]3c3c(F)cccc3F)=N2)ccc1O	98082881	LZYANADLCNZFJG-BCNKUAJJSA-N	549.603	4.842	50	1	KJGF	
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN3CCCC[C@H]3CCl)ccc(NCCN3CCCC[C@H]3CCl)c21	299806069	APJXCLQLWZEDNJ-PMACEKPBSA-N	589.564	4.884	50	1	KJGF	
CCn1c(-c2ccccc2)c([C@]2(CCl)Oc3cc(O[C@@H]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	587283383	FKQFWRJUDGPPEM-IFFAIOOQSA-N	714.167	4.672	50	1	KJGF	
Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]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-c1cc(Cl)ccc1Cl	587283572	GXVMYLDEUIWYNE-XJSBJYOESA-N	732.997	4.745	50	1	KJGF	
O=C(COc1ccc(N2C(=O)[C@H](Cl)[C@@H]2c2ccccc2)c2cccnc12)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21	1911572108	RKZLHAHEDYSXML-QZROSBQLSA-N	623.113	4.619	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356292845	JRCCCMGOXSKFHK-JIEFPICMSA-N	825.022	4.830	50	1	KJGF	
CC[C@@H]1C[C@H](NC[C@H](C)O)C[C@]12CC[C@H](Oc1cc3c(cc1O)[C@H](CCO)SSC[C@H](O)[C@H](Cc1cc(OC)c(O)c(OCO)c1)[C@H](O)C[C@@H](OCO)CC3)C2	2356698922	UXPFELRKTGGOCZ-ZTJUCPLMSA-N	826.084	4.569	50	1	KJGF	
CN1C(=C(C#N)[C@]2(CCC(=O)O)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)N(C)c2ccccc21	963082070	WFJBQRHZXSEVKK-RROHFTNDSA-N	615.687	4.547	50	1	KJGF	
COc1ccccc1N1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\NC(=O)c1cc2ccccc2oc1=O	1857563450	PJYJNEZKIXYQCC-XRRXZQNGSA-N	515.522	4.763	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CC=C[C@@H]2CNCC[C@H]21)C3	2356358688	UTIRHNIOUOXFQP-LOLARQPASA-N	694.781	4.588	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C[C@@H]([C@@H]3CNC(=O)C34CCCC4)C1)O2	2356818822	DWUPVBBRUFWXJX-LINXQGEYSA-N	920.025	4.812	50	1	KJGF	
CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@H](C)CCC(N)=O)[C@@]13C)[C@H](OC(C)=O)C[C@@H]1CC3(CC[C@]21C)OOC(C)(C)OO3	42850885	XZWZBIBSLJGZBY-VZDSLEPXSA-N	579.731	4.973	50	1	KJGF	
CCS(=O)(=O)c1ccc([C@]2(CBr)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(Cl)c1Cl	587448347	IKOSNPUKQYKJBD-XCLFUZPHSA-N	520.228	4.833	50	1	KJGF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)(C)C	1857601072	JOFQASHOJZNENS-MGTGDHFRSA-N	903.135	4.887	50	1	KJGF	
CC=C(C=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]5[C@H](C)C[C@@H]6O[C@@]5(O[C@@H]6C(C)(C)OC(C)=O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]3C1(C)C	2356452335	MPNANMSQFJADEE-XSHBKRSOSA-N	730.936	4.819	50	1	KJGF	
C=C1[C@H](OC)CC=C[C@H](O[C@@H]2O[C@H](OC)[C@H](O)[C@H](OC)[C@@H]2O)CC(=O)O[C@H](C=C(C)CC=CC)CC=CC=CC[C@@H](C)[C@H]1OO	2356746792	RFCKHGOUNFHNRF-ZPJDYYIGSA-N	636.779	4.570	50	1	KJGF	
CC[C@H]1O[C@@H]2C[C@@H](C=C=CBr)O[C@@H]2C[C@@H](OC(C)=O)[C@@H](Br)C[C@@H]1Br	136397310	FYRQGGOPSMOHIG-OSLSYOADSA-N	531.079	4.624	50	1	KJGF	
CCOC(=O)[C@@]1(C(=O)CBr)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-]	150361985	BCGBBBROOVRFLZ-YCRPNKLZSA-N	684.591	4.935	50	1	KJGF	
CC(C)(O)[C@@H]1Cc2c(c3c4oc5c(c(=O)c4c2OC2CCCC2)[C@H](c2ccc(NO)cc2)CC[C@]5(O)C[C@@](CO)(NC(=N)N)CSSC3)O1	2356292657	ITQOQHROPONAAU-RFVCMRCNSA-N	712.891	4.602	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@H](Cl)[C@@H]1c1ccccc1Cl	98083600	AUYFIGJFYHRYFC-YADHBBJMSA-N	513.406	4.874	50	1	KJGF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n(CCCCCCCn2c(=O)c(C)cn([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]4(OS(=O)(=O)C=C4N)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)c1=O	195764455	OPORLRBRQYXOIT-YLWPQRINSA-N	953.278	4.768	50	1	KJGF	
COc1ccccc1C(=O)[C@@H](Br)[C@]1(c2ccccc2OC)c2ccsc2CCN1C(N)=O	962697197	FQBFGTFNCVVZID-VWNXMTODSA-N	515.429	4.592	50	1	KJGF	
Cc1cc([C@@]2(CBr)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)c(F)cc1Cl	963701816	JEVQHOQJOBPIHC-NLJOTIRTSA-N	575.862	4.540	50	1	KJGF	
CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=CC=CCC1)O[C@](OC(=O)NCCBr)([C@@H]1CSC(=O)N1)C2	2356334021	ZPHSMQHQJGJQEQ-QETBPOTPSA-N	571.534	4.988	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@]12CC[C@]3(CCCO)C(=C(C)C=O)CC[C@@](C)(O)[C@@]3(CC1)[C@H]2O)CCC=C(C)C	2356363834	MRCGJLIWTBKXCB-OHTNSHBZSA-N	586.810	4.882	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C5=C(NC3)N[C@H]3CC5=C[C@@H]2[C@]41C[C@@]1(O)[C@H](O)[C@H](CO)O[C@@H](Oc2cccc4c2C(=O)[C@@]2(CSS3)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]2C4=O)[C@@H]1O	2356851965	QLRBQQUYKWTXNW-NEEURXFUSA-N	935.130	4.892	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@@H]3CNC(=O)C3)CC[C@@H]1CNC1CCCC1)O2	2356865588	WCPWWNUKBIBPCW-CDYKHJSFSA-N	965.110	4.624	50	1	KJGF	
C[C@]1(CS(=O)(=O)c2ccccc2)OO[C@@H]2C[C@@H]1CC[C@]2(C)OC(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1	100834050	YILSWWSTQXMWPI-SLSHZBHQSA-N	577.699	4.880	50	1	KJGF	
C=CCOC(=O)[C@@H]1Cc2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2[C@](C(=O)OCC)(/C(C#N)=C/N(C)C)N1	963166584	XTHJPUCDMJGVNK-QXFAZENXSA-N	615.734	4.694	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4NC5=C6C7=C4CC=C7[C@@H]4CC[C@@H]7CCC(=C6[C@]74C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)CN5)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356846414	ONTSRKBJDIKACV-UISMTLMRSA-N	877.050	4.607	50	1	KJGF	
N[C@@H](CCc1ccccc1)C(=O)NNc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1	1857554450	PUXBRTPTSSVXFL-CDZUIXILSA-N	589.696	4.656	50	1	KJGF	
CCCCCC[C@@H]1Cc2cc(O)c3c(C)c2[C@H](O1)[C@@H]1[C@H](O)C=C(CO)[C@@H]2CC(C)(C)[C@]2(O)CC[C@]1(C)OOC3=O	2356717799	FESKCHKMYDJROC-NIFGCVRTSA-N	558.712	4.981	50	1	KJGF	
CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(CSC#N)c3ccc(S(C)(=O)=O)cc3)nc(Cl)nc21	963928783	OPUYRMGZPDGRHH-AREMUKBSSA-N	569.112	4.690	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CCC[C@H]2CNCC[C@@H]21)C3	2356362386	CIOLYMLDEWYIHP-CKGKQWHYSA-N	696.797	4.812	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@H](Cl)[C@@H]1/C=C/c1ccccc1	98082183	CVEIOKXTVKKUGM-MCHGIPKMSA-N	504.999	4.562	50	1	KJGF	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(/C=N/NC(=O)Nc2ccc(Br)cc2)c(O)c(C(C)(C)C)c1	1857762289	JQODCADRVKNPFZ-PXHAWYGPSA-N	572.460	4.799	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1	587839522	HMPDSVGFTIEHGK-QRQCRPRQSA-N	560.327	4.936	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356868844	VRBWPBWVXRNOPB-KMDZIHFASA-N	704.891	4.854	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@H]3c3ccc(CCl)o3)c(O)c2C(=O)O1	962960823	BNBYTDCDLWUMFK-VCZCTPPBSA-N	530.360	4.720	50	1	KJGF	
N#CC1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@@]12C(=O)N(Cc1cnnn1-c1cccc(C(F)(F)F)c1)c1ccccc12	1772602480	HUHWMPKBRATGHS-YTTGMZPUSA-N	631.578	4.884	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OCCCO)[C@@H]2CCC[C@@](C)(O)[C@H]2O3)O1	2356367989	HWLCGRUCMKLQME-ZGDHKNGGSA-N	671.743	4.900	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@](CCNC)(CCOC)Cc2cccc(c2)C1	2356770848	JNRXTBNARMZGIF-ZFHINHETSA-N	816.137	4.880	50	1	KJGF	
Cl[C@H](Cn1ncc2c(NCCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1	71317155	IAZQVBIIMHOAKK-XMMPIXPASA-N	523.106	4.885	50	1	KJGF	
C[C@@]1(O)CCC[C@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@@H](c3ccc(NO)cc3)C=C[C@]6(O)C3(CCCC3)[C@@](CO)(N=C(N)N)CSS[C@@H]4C(O)O)O[C@@H]21	85594323	KQNHDYCFVCTSBL-RLTMWSBZSA-N	837.030	4.896	50	1	KJGF	biogenic,in-vitro
Cc1ccc(Cc2nnc(NC(=O)/C(C#N)=C/c3ccccc3OS(=O)(=O)c3ccccc3[N+](=O)[O-])s2)cc1	1911584223	RUSGZOXSYFJPHD-HMMYKYKNSA-N	561.601	4.659	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCN[C]4C=C(C=CN4)[C@]4(CCC5(CCCC5)C4)C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356839953	WIUZILIMPXXKNV-DEOBVBIDSA-N	844.041	4.930	50	1	KJGF	
O=C(Nc1ccc(N(CCCl)CCCl)cc1)Nc1cccc(C(=O)NCCN2CCCCC2)c1	66100976	WNQPPMLRWGKDDP-UHFFFAOYSA-N	506.478	4.830	50	1	KJGF	
Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1=O	195326975	CWBUROGNGKXBBO-XEOMBDMWSA-N	977.340	4.975	50	1	KJGF	
CCOC(=O)O[C@@H](C)OC(=O)CNC(=O)[C@@H](CSSC[C@H](CCSC)NC(=O)O[C@H](C)OC(=O)C(C)C)Cc1ccccc1	473156884	TXIULPDGSSUSCN-SCDRESIJSA-N	676.876	4.798	50	1	KJGF	
CCS(=O)(=O)c1ccc([C@@]2(CBr)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(Cl)c1Cl	587448351	IKOSNPUKQYKJBD-ZUOKHONESA-N	520.228	4.833	50	1	KJGF	
Cc1ncsc1[C@@]1(CNC(=O)CCCl)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963013271	JOGNGUVWRRAPRM-JIPXPUAJSA-N	571.486	4.727	50	1	KJGF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@H]5CC6(CCCC6)C[C@@H]6COC[C@](CCO)(CSSCO4)[C@@H]65)[C@@H](O)[C@H]3O)c2c1O	2356358459	ZSYHPIYQUVSSNG-YYZGAUSESA-N	792.966	4.768	50	1	KJGF	
C/C(C=O)=C\CC[C@@H](C)[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	255218502	HSPLIGHIUTWLFK-BPACAZBYSA-N	616.836	4.517	50	1	KJGF	
Cc1cc(C)c(-n2nncc2CN2C(=O)[C@@]3(C(C#N)=C(N)Oc4c(N)cc5nc6ccccc6nc5c43)c3ccccc32)c(C)c1	1772571001	UQWUXPNGGKXOSH-PGUFJCEWSA-N	605.662	4.790	50	1	KJGF	
CC(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)[C@H](O)C[C@H](O)C(C)(C)[C@H]3CC[C@@]12C)OO	2356453896	PXTMVQBFYBHORD-AODNEYRWSA-N	508.740	4.940	50	1	KJGF	
CO[C@@H]1C[C@H](C)CCc2nc(co2)C(C)=C[C@H](O)[C@H](C)C=CC(=O)O[C@@H]2[C@@H]1O[C@](C)(CC=CC[C@](C)(O)C(=O)O)[C@@H]2Br	2356459466	MTFNSTNGXZZZNU-YLZGNJEOSA-N	654.595	4.623	50	1	KJGF	
CC(=O)O[C@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@](CC3=CCNC(N)=C3)(CCNC(=N)NCSSCCCCCC[C@@H](O)C1)CC2=O	2356822647	FXOXENLZNTYAJU-WNSQYSPKSA-N	745.025	4.578	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@H](O[C@@H]2CC=C(C)[C@@H]3C=C[C@H]4[C@H]([C@@H](C)C[C@@H](C)[C@H]4O[C@@H]4C[C@H](O)[C@H](OC(C)=O)[C@H](C)O4)[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@H]4C=C2C)OC3=O)C[C@]1(C)[N+](=O)[O-]	2356825300	AXDVMCQCQFROHR-RKIFFQRVSA-N	955.064	4.659	50	1	KJGF	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)N1CCN(C(=O)CCCC[C@H]3CCSS3)CC1)O2	27425752	ZFIKZJZTPRZXLN-RXFWQSSRSA-N	506.734	4.786	50	1	KJGF	
CC(C)(C)OC(=O)N1CC[C@@H]1[C@]1(CCl)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963420270	VSCPHDOYKTWVHU-PFPZSTESSA-N	524.017	4.763	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(C)O)CCC=C(C)CNCC	2356422514	OIUOLDYFMIZCJQ-IMDIYHSTSA-N	553.784	4.582	50	1	KJGF	
CC[C@@]12C#C[C@@H]3C=C[C@H](c4ccc(O)c(O[C@@H]5C[C@H](Cc6ccc[nH]6)C6=CCNC(N)=C6CSSC[C@H](CO)[C@@H]5O)c4)C[C@H](O)[C@@H]3[C@H](O)[C@@H](CC1)C[C@H](NC[C@H](C)O)C2	2356812054	BHWKXEWIDIXPRX-NCIRYIAOSA-N	849.173	4.721	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@H]1c1cc2ccccc2o1	618017389	PKHKOCYGNISXBY-RTBURBONSA-N	618.630	4.909	50	1	KJGF	
N#CC1=C(NC(=O)CN2CCN(c3ccccc3)CC2)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(Cl)cc1	1772576851	WPTNPVCIRQAMFJ-MHZLTWQESA-N	553.018	4.644	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSSC[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@@]23CC[C@@H]4C[C@@H]1[C@@](O)([C@@H]2O)[C@H](O)[C@@]4(CO)O3	2356811790	BGCTXHLFIZDEIV-QPMJHDTASA-N	925.135	4.973	50	1	KJGF	
CCN(NC(=O)c1cc(F)cc(C(F)(F)F)c1)C(=O)N[C@H](C)c1ncc(C(=O)N2[C@@H](C)CC[C@H]2C)cc1F	49757199	KUCVMYOUSWTLEQ-QLFBSQMISA-N	541.521	4.829	50	1	KJGF	
CC(C)(C)[C@@]1(CNC(=O)CBr)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963013005	HUPVNQMDKHUKIK-RXFWQSSRSA-N	560.876	4.726	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(O)CCNC)CCC=C(C)C	2356778198	ORQJCJRNAXOFFO-YFRQEOJZSA-N	553.784	4.582	50	1	KJGF	
CN(C)CCCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=O)NC2c3ccccc3CCc3ccccc32)c(Cl)c1	95559744	SJLKTXVGAFIHFQ-UHFFFAOYSA-N	692.286	4.506	50	1	KJGF	
C[C@H](Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O	587897328	XNIMTUQRRHXTDF-NDEHRDRXSA-N	580.497	4.917	50	1	KJGF	
Cc1ccc([C@H]2C[C@@H](C(=O)NCCSSCCN(C)C)CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C2)cc1	618017685	VNLRRTUTJMRPIY-VQTJNVASSA-N	606.663	4.861	50	1	KJGF	
O=S(=O)(c1ccc([C@@]2(CBr)NCCc3cc(-c4ccccc4)ccc32)cc1)N1CCCC1	962673081	ZOIWTIKENYMXSX-AREMUKBSSA-N	511.485	4.922	50	1	KJGF	
COc1ccc([C@@]2([C@H](C)Br)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1OC	962930786	WMTIXWYGHMWDEK-CGLDCDAWSA-N	528.399	4.828	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)CCC=C(C)C	2356773410	YRUHMKOPEBZAFG-WUXKFAKNSA-N	559.788	4.534	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CC)CN3C(=O)CC3=C(C=C(N)NC3)[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356858347	SZCYYMFQNCEGRL-MHXHARTQSA-N	705.899	4.766	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5cc(C6([C@@H](CO)CCO)CCCC6)c(=O)oc5cc1O2)[C@H]43	2356868628	XDWVJIJENBUZQM-PMHVHYBNSA-N	901.161	4.971	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(NC(=O)CI)cc2)N1	587738131	KFQNHZUKIYEMEX-NSPYISDASA-N	517.180	4.759	50	1	KJGF	
CCOc1ccc(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)C(=O)[C@H](C)C[C@]3(C)O)O[C@H](C)C[C@H]2N(C)C)n1-c1ccnc(CCl)n1	587940502	PCQQKPJKEHBGDO-XPIPNJAOSA-N	969.611	4.591	50	1	KJGF	
COc1cc([C@@H]2c3cc4c(cc3C=C(C=O)[C@H]2C(=O)OCCCCCCn2cnc3cncnc32)OCO4)cc(OC)c1OC	95574777	QSJZGDVIZSVYKY-LOYHVIPDSA-N	614.655	4.729	50	1	KJGF	
COc1c([N+](=O)[O-])cc(F)cc1[C@]1(CBr)N[C@H](C)Cc2ccc(F)c(Br)c21	587725985	HCRJXZBEVYXADH-LZVRBXCZSA-N	506.141	4.817	50	1	KJGF	
CCN(CC)S(=O)(=O)c1ccc([C@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587840336	KJHXHXPBTBFAEM-QKKBWIMNSA-N	548.316	4.791	50	1	KJGF	
CN1C(=O)CCc2cc([C@]3(CBr)c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)ccc21	962628509	AZWDRYXNVPBOGH-VAVYLYDRSA-N	516.483	4.981	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)[C@H](CCCO)CC[C@H]2CN(CCCOC)CC[C@H]21)C4	2356395302	OOKLGGQCVYQDBJ-IGKSZFKKSA-N	927.101	4.703	50	1	KJGF	
CC(C)(O)C=CC[C@](C)(O)[C@@H]1CC[C@](C)([C@@H]2CC[C@H]([C@]3(C)CC[C@@H]([C@@](C)(O)CC=CC(C)(C)OO)O3)O2)O1	2356635025	QLFRXAKUUDRERJ-FGEFHESFSA-N	540.738	4.843	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CCC[C@H]([C@H]3CNC(=O)C34CCCC4)C1)O2	2356811175	BEXUDGXMJBFPBH-UANLFIRXSA-N	922.041	4.653	50	1	KJGF	
COC(=O)[C@H](CSSC[C@H](NCCC(=O)c1ccc(I)s1)C(=O)OC)NCCC(=O)c1ccc(I)s1	95546961	SOCLPHJDJUNPTG-KBPBESRZSA-N	796.534	4.508	50	1	KJGF	
CCOc1ccc2c(=O)cc([C@H](C)Br)oc2c1COC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C	169329485	GKXJWAIHYXCSCV-PXGUBVFCSA-N	507.377	4.813	50	1	KJGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCCl)c1ccn(S(=O)(=O)c2ccccc2)c1	587608136	PFHTWSZCWZAWLC-BVAGGSTKSA-N	509.967	4.917	50	1	KJGF	
O=C(CBr)OCCn1c(=O)oc2cc3ncnc(Nc4ccc(N5CCCCC5)c(Cl)c4)c3cc21	1772617630	KRZUYDHNTSGCKX-UHFFFAOYSA-N	560.836	4.863	50	1	KJGF	
COc1cc(Nc2nc(C(F)(F)F)ccc2C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	1772620950	JGBBQSMCHFAFOM-KKMKTNMSSA-N	519.436	4.542	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OCCCO)[C@@H]2CCC[C@@](C)(O)[C@@H]2O3)O1	2356367987	HWLCGRUCMKLQME-DKTYPGGOSA-N	671.743	4.900	50	1	KJGF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCNC=C3C(=O)C[C@@H](Cl)C3=O)cc1Br)[C@H]2O	2356399545	YNMCLVMISHJRBL-JRLVAEJTSA-N	875.587	4.615	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H]([C@@H]1CSSC[C@H](C(C)C)NC4=NCC[C@H]1N4)C3)CC[C@H](O)CC(=O)CC2	2356402994	XBVRUEWCPKGCMX-GAFFYMCOSA-N	693.932	4.794	50	1	KJGF	
CC[C@H](C)[C@H](C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N/C=C\c2ccccc2)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	1857629967	HYHXRSJNXUIXJF-GDURTJPFSA-N	888.255	4.944	50	1	KJGF	
C#CCOC(=O)[C@@H]1CCC[C@H]1[C@@H]1CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O1	1857742279	AJANTIZONOIPFL-LVMJEYPOSA-N	527.702	4.727	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1	2356774327	VNKCDIZGMDQHRG-DCFHFQCYSA-N	571.626	4.950	50	1	KJGF	
CCC[C@H](OC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	29244311	IGUQQQGEAGTSCE-AHWVRZQESA-N	627.521	4.899	50	1	KJGF	
CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@H](Cl)c1ccccc1	238750259	NIECBBCGLQEPKI-CCXKUTDRSA-N	513.458	4.640	50	1	KJGF	
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H](Cc3c[nH]c4ccccc34)NC(=O)CCl)nc1-2	587009527	JWERHSHEVCSCPJ-QFIPXVFZSA-N	595.042	4.606	50	1	KJGF	
N#C/C(=C(\c1ccc(F)cc1)N1CCOCC1)[C@@]1(CCl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587574071	YQUCATMMPIDIOZ-PIJLPJPFSA-N	520.944	4.738	50	1	KJGF	
Cn1c(=O)c([C@@]2(CCl)c3ccccc3C[C@@H](C(=O)O)N2C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(N)n(Cc2ccccc2)c1=O	962719512	WZFCJNWAQLZXAF-NYQVQDRLSA-N	769.249	4.777	50	1	KJGF	
CC(C)OC(=O)c1ccc([C@@]2(CBr)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)cc1	962926993	OYZNBVGWWSZMHA-RPLLCQBOSA-N	540.410	4.987	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356293836	QGEXEVVTIJIPQY-HMVNFUPRSA-N	746.952	4.565	50	1	KJGF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(CBr)c1sc2ccc(C)cc2c1C	961783426	IYDPNTJZOFXBBY-IUEKTVKYSA-N	634.596	4.848	50	1	KJGF	
CN1C(=O)CCc2cc([C@]3(CBr)c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)ccc21	963449648	RGVADFWLEDKXSD-SETSBSEESA-N	572.459	4.867	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@@]12Cc1cc3cc(C[C@@H](CO)CCO)c(=O)oc3cc1O2	2356294264	AUYIDYILIDGIFE-SULFYUIUSA-N	747.936	4.728	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNC1=CC2=C(CC[C@@H]4CCC[C@]24[C@@H]2CC[C@@]4(CO)O[C@@H](O3)[C@H](O)[C@@]2(O)[C@H]4O)CN1	2356831153	JMOYEARWCBDQHX-WQSJQBKRSA-N	901.113	4.519	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCN[C]4C=C5C(=CN4)CC[C@@H]4CCC[C@@]54[C@@H]4CC[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356849478	MTKREBYSQWCZKY-QONVQQOISA-N	842.025	4.540	50	1	KJGF	
O=C1c2ccccc2C(=O)N1CCc1c(CBr)[nH]c2c1c(Br)cc1n[nH]cc12	587621040	NTHMHMBRHQVDRB-UHFFFAOYSA-N	502.166	4.540	50	1	KJGF	
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@]45C[C@H](O)[C@](O)(CO)C[C@]4(C)[C@H]3CC[C@@]12CCc1cc(O)cc(c1)N1CC[C@@]2(C1=O)[C@H](CO)CCC[C@H]2CSS[C@@H]5O	2356368027	KMSZXKYBPTVDNC-DYBUPKBYSA-N	900.210	4.898	50	1	KJGF	
NC(=O)[C@@H]1Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@]4(C=O)OCSSC[C@H](C5=CCN=C5)[C@H]([C@H]5CC#CCC[C@H]6C=CC(=CC5)c5ccccc56)CNC[C@@]34O)ccc2C(=O)C1=C1C=CC(O)=C[CH-]1	2356815961	CXEXSENIUUJRTO-PGKNIBLDSA-N	961.104	4.979	50	1	KJGF	
CC[C@@H]1CCC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2CC2=CN[C@@H](N)C(=C2)[C@@H](Cn2ccnc2)SSC1	2356869158	XITWRNXFBKZJHC-QXVHYRRESA-N	568.765	4.650	50	1	KJGF	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(NC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	49888923	MNYMTCMRAFWZJL-CYWWGENVSA-N	685.573	4.800	50	1	KJGF	
COc1cc(OC)c2c(-c3ccc(Br)cc3)c[nH]c2c1C(=O)NNC(=O)c1ccnc(Cl)c1	653700771	DEVPPZFBQYAJBX-UHFFFAOYSA-N	529.778	4.738	50	1	KJGF	
O=C(Cc1ccccc1)O[C@H]1C=CCC=C2C[C@]34SS[C@]5(CC6=CC=C[C@@H](OC(=O)Cc7ccccc7)[C@H]6N5C3=O)C(=O)N4[C@@H]21	2356829489	IYVOVHWWNMKOOI-WKCSFRBRSA-N	638.767	4.681	50	1	KJGF	
COC(=O)[C@@H](CSSC[C@H](NCCC(=O)c1ccc(Br)s1)C(=O)OC)NCCC(=O)c1ccc(Br)s1	72115274	OWBQZPFOANIVAY-OKILXGFUSA-N	702.534	4.824	50	1	KJGF	
O=C(NNC1=C[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccc21)c1ccccc1	962949958	DOYURIYNXGTYAQ-MUUNZHRXSA-N	505.540	4.890	50	1	KJGF	
CCS(=O)(=O)N1CCc2cc([C@@]3(CCl)c4ccc(C)cc4C[C@H](CC(=O)O)N3C(=O)OC(C)(C)C)ccc21	963841923	SWJHBCJEVPHTAO-DFHRPNOPSA-N	563.116	4.826	50	1	KJGF	
COC(=O)[C@]12CCCC(C)(C)[C@@H]1[C@H](Br)C(=O)c1cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c12	1857576229	LBQYRAPMKLCDSR-MOADCYBESA-N	523.420	4.858	50	1	KJGF	
COc1ccc(-n2cc(/C=N/NC(=O)Nc3ccc(Oc4ccnc5cc(OC)c(OC)cc45)cc3)nn2)cc1	1857612236	CVLUOKFYCCPXMA-OKCVXOCRSA-N	539.552	4.789	50	1	KJGF	
CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O[Si](C)(C)C(C)(C)C)[C@]3(CC[C@H]12)CO3	1857633012	KHPKUNRFOODLLZ-HGYQLGRQSA-N	520.739	4.984	50	1	KJGF	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](N)CCCCCCC(Cl)Cl)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O	195968004	OTFWURFIRFWLHX-FGOVDBOFSA-N	806.829	4.663	50	1	KJGF	
O=C(COc1ccc2ccccc2c1)NN/C=C(\NNC(=O)COc1ccc2ccccc2c1)c1cc2ccccc2oc1=O	73198364	ZVPKMSUALSXBNN-GTWSWNCMSA-N	600.631	4.797	50	1	KJGF	
COc1ccccc1C(=O)[C@H](Br)[C@@]1(c2ccccc2OC)c2ccsc2CCN1C(N)=O	962697195	FQBFGTFNCVVZID-LADGPHEKSA-N	515.429	4.592	50	1	KJGF	
N#C/C(=C\c1cccc(OS(=O)(=O)c2cccs2)c1)C(=O)Nc1nnc(-c2cccs2)s1	1911574592	GWQURMLRQKYVOH-GXDHUFHOSA-N	500.608	4.641	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@@H](O)N[C@@H](C)Cc2cccc(c2)C1	2356770737	GSUHCZMNAZFXCE-RTNGKRSLSA-N	720.992	4.835	50	1	KJGF	
O=C(CC[C@@]1(CCOC(=O)Nc2cc(Cl)ccc2Cl)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1	68207340	CDJAMDSQDQABAY-QKEIUVGZSA-N	612.551	4.988	50	1	KJGF	
CC(=O)N1CCN(C(C)(C)/C=C(/C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1	207731001	YLPIYCASFDJXFO-RLDXSPPBSA-N	651.747	4.563	50	1	KJGF	
CCOC(=O)CSc1nnc(COc2ccccc2C2=NO[C@@H](c3ccc(Cl)cc3Cl)C2)n1NC(=O)CCl	653696849	JRPCJSAJNVGJEM-HXUWFJFHSA-N	598.896	4.994	50	1	KJGF	
C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@H]3C[C@H]4C(C)(C)O[C@@](CC=C(C)C=O)(C3=O)[C@@]14O2	2356643761	FAGBSUBPJIOUSP-JNLXPSGQSA-N	562.659	4.628	50	1	KJGF	
CC[C@@]12C#C[C@@H]3C=C[C@H](c4ccc(O)c(O[C@@H]5C[C@H](Cc6ccc[nH]6)C6=CCNC(N)=C6CSSC[C@H](CO)[C@@H]5O)c4)C[C@H](O)[C@@H]3[C@H](O)[C@@H](CC1)C[C@H](NC[C@@H](C)O)C2	2356812055	BHWKXEWIDIXPRX-XYALOIPKSA-N	849.173	4.721	50	1	KJGF	
C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]34	85594546	PRAKZDJEXRWSAD-HURQNMNNSA-N	742.920	4.766	50	1	KJGF	biogenic,in-vitro
Cc1ccnc([C@@]2(CBr)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)c1	963070042	KRZKTYSQQYWWBS-DYLHXGEVSA-N	544.446	4.507	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356875233	WUKSNHJEQLBOIC-RDPBFAOESA-N	715.918	4.905	50	1	KJGF	
COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CCl)nc(N)c2cc1OC	13782112	FPMVZQFETOYUKV-UHFFFAOYSA-N	500.043	4.737	50	1	KJGF	
CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@@H](Cl)[C@H](Cl)c1ccccc1	84602272	NIECBBCGLQEPKI-LMUITSTGSA-N	513.458	4.640	50	1	KJGF	
C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@H]3CCN3C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3cc(C[C@H](CO)CCO)c(=O)oc3cc1O2	85594591	AUYIDYILIDGIFE-SMWPWBFDSA-N	747.936	4.898	50	1	KJGF	biogenic,in-vitro
CCC[C@H](OC(C)=O)C1=C(Br)[C@@]2(OC1=O)[C@@H](Br)[C@H](Br)[C@@]21OC(=O)C([C@@H](CCC)OC(C)=O)=C1Br	162951783	KTVHZSRPYOOBAY-UURZJEHFSA-N	736.042	4.880	50	1	KJGF	
C=CC(=C)[C@@H](C[C@]1(C)[C@H](C)[C@@H](O)[C@H](OC(=O)/C=C\C=C\CCCCC)[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O)OO	255220499	IXYXKSAIWQZQMQ-GFOBOEFZSA-N	632.747	4.701	50	1	KJGF	
CN1C(=O)CCc2cc([C@@]3(CCl)c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)ccc21	963413526	IPMYQYHLTIMUBO-QCDSWUKFSA-N	528.008	4.711	50	1	KJGF	
C=CC(=CC(=O)C[C@H](C)C[C@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@H](O)[C@H](C)[C@@H](C)OC(=O)CCC1=C(C)C(=O)OC1=O)CC	2356399896	JRPPQSKIGUCXKH-UYWOOWOZSA-N	590.754	4.976	50	1	KJGF	
CCCOc1c(C(=O)N/N=C\c2cc(OC)c(OC)c(OC)c2)sc(C(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)c1OCCC	49708885	XOJQSLPRCBFILM-ZAYSQSOWSA-N	672.757	4.905	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3NC(=O)Nc3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	195185400	YTRTYLNZIFUHET-HGSZRXBLSA-N	723.010	4.927	50	1	KJGF	
CCOC(=O)O[C@H](C)OC(=O)CNC(=O)[C@@H](CSSC[C@H](CCSC)NC(=O)O[C@@H](C)OC(=O)C(C)C)Cc1ccccc1	473156853	TXIULPDGSSUSCN-JSRBNTPPSA-N	676.876	4.798	50	1	KJGF	
COC(=O)CCC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](Cl)[C@]5(O)[C@@H](OC(=O)CCC(=O)OC)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)OC1=O	1857644358	MVLPOINFRUUBCH-PZWAHZLHSA-N	735.267	4.562	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CC/C=C(\C)CN[C@H](C)CCOC	85544304	AIYPVFMSFNMOFI-PGXGWBABSA-N	630.911	4.554	50	1	KJGF	biogenic,in-vitro
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]12c1ccccc1C[C@H]2Br	963077484	QOHYTXMZIJIRLQ-FEEANGJJSA-N	541.442	4.729	50	1	KJGF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCNC=C3C(=O)C[C@H](Cl)C3=O)cc1Br)[C@@H]2O	2356399544	YNMCLVMISHJRBL-BYGVMDBSSA-N	875.587	4.615	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@H]43	2356836505	LBKGZGGDKAGIJW-LHMLFBIQSA-N	729.921	4.856	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl	253700388	WOFMFGQZHJDGCX-HDTLSCSRSA-N	521.437	4.869	50	1	KJGF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(CCl)c1ccc(CCNS(C)(=O)=O)cc1	962989135	OLEMSWWNTDFXCK-PMERELPUSA-N	619.567	4.589	50	1	KJGF	
COC(=O)C[C@@H]1C[C@H](C)O[C@H](c2c(O)c(CO[C@]3(C)C[C@@H]4O[C@]45C(C)(C)[C@H](Cl)CC[C@]5(C)[C@@H]3C(=O)O)c(OC)c3c2[C@H](OC)OC3=O)O1	2356394806	GRTLMVCOFHTXMV-HKRQBIICSA-N	697.174	4.923	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]23[C@H]4C(=C(C)C=O)[C@@H](C=C[C@]4(CCO)C=C[C@]12O)C[C@]3(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@@](C)(CCOC)Cc2cccc(c2)C1	2356747395	PNHPQWGCQWDVKS-IKUXALHRSA-N	871.169	4.978	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSS[C@H](CCCO)[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@H](CO)[C@H](O)[C@@](O)(C[C@@]41C2)[C@@H]5O)NC3	2356811692	BQBCZLMMHNWFOL-DSFHBTOBSA-N	957.177	4.724	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@H](Cl)[C@H]1/C=C/c1ccccc1	98082182	CVEIOKXTVKKUGM-WCJODFEXSA-N	504.999	4.562	50	1	KJGF	
COc1ccc(/C=C/C(=O)N2C[C@H](CCl)c3c2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CBr)C(C)C)c2ccccc32)cc1	253636323	XXORXPZWNPAORV-XVGRBFFWSA-N	988.418	4.892	50	1	KJGF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)[C@H]1[C@H]3C(=O)[C@H](Br)[C@@H]4[C@H]3C[C@@H]1[C@H]4[C@H]2Br	587497984	NKZPBQWDBUOZQN-HGXIKKTESA-N	506.234	4.507	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(O)n3-c3nn(-c4ncccn4)cc3Br)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	587941326	VEMILDLKHLCAIH-CGUQXHACSA-N	588.459	4.508	50	1	KJGF	
CC(C)Cc1c2c(cc3c1O[C@@H]1c4cc(OO[C@@H]5[C@@H](OCCN)O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@H]5O)c(Cc5cc(O)cc(CC6CCCCC6)c5)cc4OC[C@@H]31)OCO2	2356570562	NLVAEMICVMDKKU-YCBWDYKSSA-N	849.927	4.762	50	1	KJGF	
COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCNC(=O)CCCc1ccc(N(CCCl)CCCl)cc1	64560412	HJTVJIVHCIZPGW-MHZLTWQESA-N	594.580	4.576	50	1	KJGF	
CC(C)(O)[C@@H]1Cc2c(c3c4oc5c(c(=O)c4c2OC2CCCC2)[C@H](c2ccc(NO)cc2)C=C[C@@]5(O)C[C@@H](N=C(N)N)CSSC3)O1	85594360	NABLKLNXVOBRAQ-KRZKKLIYSA-N	680.849	4.806	50	1	KJGF	biogenic,in-vitro
CCCCCCCCCCCCCCCCNC(=O)[C@H](CC1CCCC1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)CC[C@@H](O)CBr)[C@@H](C)O	95543200	LCJGRRBKKGCJPR-LLASVLJYSA-N	788.910	4.801	50	1	KJGF	
CCO/C=N/C1=C(C#N)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1c1ccc(S(N)(=O)=O)cc1	103280619	DOHRLXSVOQKWQC-ZOWVIHBMSA-N	522.602	4.520	50	1	KJGF	
C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)NN)cc4)CC3)cc2)O1	1857542154	IOWOXOWWWSDVKI-UFHPHHKVSA-N	572.493	4.982	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)CCC[C@@H]2CN(CCCOC)CC[C@H]21)C4	2356375524	GDDKITRLIFSTJG-QQRCLKHESA-N	869.021	4.704	50	1	KJGF	
CC(C)CCc1c2oc3c(c4c(c(OC5CCCC5)c3c1=O)C[C@H](C(C)(C)O)O4)CSSC[C@H](NC(=N)N)C[C@@H]2O	2356419513	VPKKPSYKJAXYGA-URZJWIJPSA-N	605.823	4.948	50	1	KJGF	
COC(=O)C[C@@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@@H]1C(CCl)=C2[C@H](O)C[C@H](c3ccoc3)[C@]2(C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2356483258	GPBIXXJZJVXGOC-YZWSVYIOSA-N	591.097	4.513	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C3C#CCC4CCC5(CC4)C(=O)NC[C@H]5[C@@H]3C1)O2	2356853447	RGMCLTIRWRVZPF-SYOKXRIOSA-N	970.085	4.822	50	1	KJGF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)c1ccccc1[C@@H](Br)[C@@H]3Br)C(=O)C2	100043918	OBSODVFXWXEQLQ-IXHQSITISA-N	559.364	4.959	50	1	KJGF	
CNCC[C@@H]1C=CC(=CC[C@H](C)[C@@H]2CNC[C@]3(O)[C@H](Oc4ccc5c(c4)O[C@H](C(N)=O)C(=C4C=CC(O)=C[CH-]4)C5=O)O[C@H](C(=O)O)[C@H](O)[C@@H]3OCSSC[C@@H]2C2=CCN=C2)c2ccccc21	2356812955	CBMZVYUYVFLQPT-DLFYNVSBSA-N	940.130	4.852	50	1	KJGF	
CC(C)(C)[Si](C)(C)OCCCC[C@H]1C[C@@]2(S(=O)(=O)C3=CC=C=C=C3)ON1C[C@@H]2S(=O)(=O)c1ccccc1	195426742	XZHHZKLYFMZKBE-LNBJVWSJSA-N	563.814	4.916	50	1	KJGF	
COc1ccc(Cl)cc1C#Cc1ccc(O)c(/C=N/NC(=O)[C@H](C)Sc2nc3ccccc3[nH]2)c1	587919822	YIGCMCXBSBZVCP-SSVJFZKPSA-N	504.999	4.961	50	1	KJGF	
O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](CBr)(c2ccc(F)c(F)c2Br)N1	962628930	GGHWHHSZFNZBFG-GUYCJALGSA-N	545.096	4.863	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C3=C(C=O)CCC[C@@H]3C[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)CNCC	2356427145	QAMCPTKAFMIBNV-CDAAZWAPSA-N	598.869	4.539	50	1	KJGF	
O=C(Cc1ccccc1)O[C@H]1C=CCC=C2C[C@]34SS[C@]5(CC6=CC=C[C@@H](OC(=O)Cc7ccccc7)[C@@H]6N5C3=O)C(=O)N4[C@@H]21	2356829488	IYVOVHWWNMKOOI-JQXAHAJCSA-N	638.767	4.681	50	1	KJGF	
CC1(C)O[C@H](C[C@]2(C#N)C[C@H](CCl)OC(C)(C)O2)C[C@@H](C[C@]2(C#N)C[C@H](CCl)OC(C)(C)O2)O1	73258763	QRQJMYPKSQCRNW-HVXJLBDLSA-N	519.466	4.762	50	1	KJGF	
CCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)CN4CCN(CCC[C@H]5O[C@@H]6O[C@@]7(C)CC[C@H]8[C@H](C)CC[C@@H]([C@H]5C)[C@]86OO7)CC4)CC3)c(=O)oc2c1	207756088	ZCQRKXOVECFTKV-BDVOCUBESA-N	763.977	4.572	50	1	KJGF	
COC[C@@]1(CCOCCI)C[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	473124750	WWRIVEXNBFLAKY-XDOJKHARSA-N	616.489	4.543	50	1	KJGF	
CS(=O)(=O)c1cc(S(F)(F)(F)(F)F)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O	1857600933	PUYSPWVTNKPCJD-UHFFFAOYSA-N	548.327	4.722	50	1	KJGF	
CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@H](OC(=O)[C@]23CCCC[C@H]2CCC(=O)N3)C2(Cc3ccc(O)c(OC)c3)CCNCC2)OC(C)=O)CC[C@H]1O	2356630011	XZGZLIZEALOUKY-WLDJLRNCSA-N	794.090	4.657	50	1	KJGF	
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@+]3([O-])CCCC[C@@H]3CCl)ccc(NCC[N@@+]3([O-])CCCC[C@H]3CCl)c21	253664632	GXYOPEPYCSBIOP-FTOOOKMSSA-N	621.562	4.909	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1=O	253849701	CWBUROGNGKXBBO-UYQLQWKQSA-N	977.340	4.975	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@](c2ccc(F)cc2)([C@@H](Br)[C@@H](Br)c2ccc(F)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587294710	PJXRXRUJXWJCFA-DLQPMJHQSA-N	820.430	4.969	50	1	KJGF	
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@]31N[C@H](C)Cc2cc(Br)c(F)cc21)C4(C)C	587849378	LBSBTLDVFWROFS-CCNIFNGLSA-N	560.504	4.555	50	1	KJGF	
Cc1ncsc1[C@]1(CNC(=O)CCCl)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963013280	JOGNGUVWRRAPRM-ZBLYBZFDSA-N	571.486	4.727	50	1	KJGF	
C=C(CO)[C@H](CC[C@]1(C)O[C@H]([C@](C)(O)[C@@H]2CC[C@@H]3O[C@H]([C@]4(C)CC[C@H](Br)C(C)(C)O4)CC[C@@]3(C)O2)C[C@H]1O)OC	2356483243	GEFRBFJCRDBHAZ-PDLMLBDJSA-N	633.661	4.586	50	1	KJGF	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)c1ccccc1[C@@H](Br)[C@@H]3Br)C(=O)C2	36348404	OBSODVFXWXEQLQ-VFFGQJHTSA-N	559.364	4.959	50	1	KJGF	
Cn1c(COP(=O)(N(CCBr)CCBr)N(CCBr)CCBr)ccc1[N+](=O)[O-]	49672509	OKJAJRBADWQNRC-UHFFFAOYSA-N	661.952	4.742	50	1	KJGF	
COc1cc(C[C@H]2[C@@H](O)CSSCc3cc(O)c(O[C@H]4CCC[C@@H](CCCO)C4)cc3CC[C@H](OCO)C[C@H]2O)cc(OC)c1O	85595644	GUACWZSDWYKWTP-NUYQIIPDSA-N	682.898	4.959	50	1	KJGF	biogenic,in-vitro
Cc1cc(-n2c(C)cc([C@]3(CCl)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)c2C)ccc1Br	587282523	OJVAHIOZPHWNMX-CBECFOCPSA-N	757.030	4.509	50	1	KJGF	
O=C(CCl)NCc1cc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1O	587545285	QMFSHGZRMCWNEP-WNJJXGMVSA-N	515.949	4.858	50	1	KJGF	
C[C@@H]1Oc2ccc([C@@]3(CBr)c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)cc2NC1=O	963442657	FQJSFJPHXQMOAM-HGUQOZNYSA-N	574.431	4.678	50	1	KJGF	
C[C@@H]1C=C(C=O)C[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](c2ccc(O)cc2)CC(=O)O[C@@H](C)C1	2356672662	SBOUVKPLPSBCNP-UMCGZXNBSA-N	723.665	4.881	50	1	KJGF	
CN(C(=O)OCc1ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1ccc(N(CCI)CCI)cc1	95615365	HAPDRUPERQMHDZ-NRFANRHFSA-N	753.328	4.542	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@H](C)Cc2cccc(c2)C1	2356465297	NDNIIEPVKBIGRS-ISBLDOMYSA-N	745.014	4.857	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C3=C(C=O)CCC[C@@]3(C=C[C@@H]1CCO)C[C@]2(O)CCNC)CCC=C(C)CNCC	2356642324	CULPWGNPSNCXOR-DLAJOLNUSA-N	622.891	4.706	50	1	KJGF	
CC(C)[C@]12C[C@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@H](Cl)c1ccccc1	2356768198	NIECBBCGLQEPKI-YMKQFRMDSA-N	513.458	4.640	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@H]3CNC(=O)C3)C=C[C@H]1CNC1CCCCC1)O2	2356823296	GKZLIQWKQIKIRC-ATDQALTLSA-N	977.121	4.790	50	1	KJGF	
Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C\c2cn(Cc3ccccc3)c3ccccc23)s1	33345941	DCVQTLICMACMOB-MWLSYYOVSA-N	508.607	4.795	50	1	KJGF	
CNCC[C@H](C/C=C/c1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(=O)[c-](-c5ccc(O)cc5)c(C(N)=O)[o+]c4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2OCSSC[C@@H]1C1=C[CH+]N=C1	150344027	NCRHQOPOTZDLMQ-GHVYYFFHSA-O	886.038	4.606	50	1	KJGF	biogenic,in-vitro
Cc1cc([C@]2(CCl)Oc3cc(O[C@@H]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)n1NC(=O)c1sc2ccccc2c1Cl	587320465	PIFRQUXAWGLGCT-FNZLAGSFSA-N	797.666	4.701	50	1	KJGF	
COC(=O)[C@@H]1CS[C@H]([C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)N1	2356405611	YWEGZWCSYLPCGN-OMQSBVIBSA-N	556.035	4.702	50	1	KJGF	
CC(C)(C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@H]1[C@]2(C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]21C)OO	2356629043	PIBYHSHUZIRXDG-CQPBARLSSA-N	508.740	4.940	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCC(CO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)OS(C)(=O)=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	49775001	LSIXATBLNJXDSV-DTFVTYHBSA-N	702.860	4.780	50	1	KJGF	
C=C(/C=C/C=C(/COCCO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CC/C=C(\C)CN[C@H](C)CCOC	85544242	JAJHQXDCMLHLCF-KGPBGWKDSA-N	674.964	4.571	50	1	KJGF	biogenic,in-vitro
CCN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1=O	224358454	LMDVTYWHOZORRR-WLUIYZDRSA-N	651.747	4.563	50	1	KJGF	
O=C1C[C@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)Oc2c1ccc1c2CCCC1	587530062	ATWSQCPWGVOYQA-DEOSSOPVSA-N	504.446	4.606	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)C[C@@]1(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]1O	2356640510	FOVYGIQCWNASMN-ZBSCWIERSA-N	847.021	4.537	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)[C@H](CO)C=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C6(CCO)CCCCC6)c(=O)oc5cc1O2)[C@H]43	2356697650	XZYLFEOHFGSYIP-IAAQBISXSA-N	929.171	4.761	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@@H]([C@@](C)(O)C1CCCC1)C3	2356777796	DLKOYKDVFMQAEX-HVMMMPQJSA-N	685.770	4.831	50	1	KJGF	
COc1cc(CCC(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC	14953205	HZEYALYZZKPABJ-UHFFFAOYSA-N	548.684	4.892	50	1	KJGF	
O=C(CC(=O)Nc1ccccc1)NN[C@H](c1cc(/N=N/c2ccc(Br)cc2)ccc1O)P(O)O	102956999	QHDLUUUQPFUOKO-OZSVZHKOSA-N	546.318	4.515	50	1	KJGF	
COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)C(C)C)cc2c1)C(C)C)C(C)C	150580637	PZNQVYNNPGQNCM-HVWIWKRUSA-N	962.155	4.712	50	1	KJGF	
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](Cl)C[C@@]2(C)[C@]1(OC(=O)c1ccoc1)C(=O)CO	253633847	OFXRSNHEVGWGIR-AQDYWKPDSA-N	521.437	4.869	50	1	KJGF	
C=CC(=C)[C@@H](C[C@]1(C)[C@H](C)[C@@H](O)[C@H](O)[C@@]23C(=C[C@H](OC(=O)/C=C\C=C\CCCCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O)OO	255264512	SHPSAYQITLDCQK-GFOBOEFZSA-N	632.747	4.701	50	1	KJGF	
CCOC(=O)O[C@@H](C)OC(=O)CNC(=O)[C@@H](CSSC[C@H](CCSC)NC(=O)O[C@@H](C)OC(=O)C(C)C)Cc1ccccc1	473156887	TXIULPDGSSUSCN-ZQRMPTRQSA-N	676.876	4.798	50	1	KJGF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H](Br)C(C)(C)F)[nH]c4c3)cc2)CC1	587086622	FPBNCGCVLVBXAP-NRFANRHFSA-N	502.432	4.747	50	1	KJGF	
CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@]3(C[C@@]21C)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	587289549	OGLOWUGZLYPEBK-USYHBTCBSA-N	895.370	4.781	50	1	KJGF	
Cc1cc(C)cc(P(c2cc(C)cc(C)c2)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	587314255	DYGNQUYARZKNPP-UFSROOTISA-N	762.792	4.629	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@](C)(CCOC)Cc2cccc(c2)C1	2356372988	PWDBFCYNMPFJDJ-CGWWJIDTSA-N	847.147	4.667	50	1	KJGF	
COc1ccc(N/C(C#N)=C2/C(=O)c3ccccc3[C@]23c2cccc(F)c2CCN3[C@H]2CCSC2)cn1	962701801	LNDABMXLXYORRK-YYOHHMRDSA-N	512.610	4.923	50	1	KJGF	
CNCOc1c2cc(c3c1OC[C@H]([C@@H]1CSSC[C@H](C(C)C)NC4=NCC[C@H]1N4)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	2356572514	CVSOQJQVNDHHBN-NIWSRTEZSA-N	737.001	4.644	50	1	KJGF	
COCCOc1cc2ncnc(Nc3ccc(N(CCCl)CCCl)cc3)c2cc1OCCOC	96921927	BCDJOTZWWMBRSQ-UHFFFAOYSA-N	509.434	4.708	50	1	KJGF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1sc(=NS(=O)(=O)c3ccccc3)n(CCCCl)c1Cl)O2	587410321	QKMBIEMPHXLWHE-GOSISDBHSA-N	526.467	4.719	50	1	KJGF	
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccccc3I)ccc21	1857641828	RTJXZDSSMAYJQX-MHZLTWQESA-N	587.433	4.621	50	1	KJGF	
O=[N+]([O-])c1c(CNCCCCCCNCCSSCCNCCCCCCNCc2ccc(O)c(O)c2[N+](=O)[O-])ccc(O)c1O	29397691	LYVBQXJQAOYWCI-UHFFFAOYSA-N	684.882	4.886	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2c(C)noc2C)cc1)C(C)(C)C	49723122	FMVJLWYDEAUVJG-ZCRNRGLPSA-N	711.860	4.701	50	1	KJGF	
C[C@]1(CS(=O)(=O)c2ccccc2)OO[C@H]2C[C@@H]1CC[C@@]2(C)OC(=O)C(=O)N(Cc1ccccc1)Cc1ccccc1	58668635	YILSWWSTQXMWPI-PNQKXDKOSA-N	577.699	4.880	50	1	KJGF	
CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CCl)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@@H](OC(=O)CCl)[C@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C	169365222	LVRGJMXFWISSOI-WUFNGDAYSA-N	964.845	4.744	50	1	KJGF	
O=C(N/N=C/c1ccc(O)cc1O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1	1772655233	NZJKEUMCFOXGDB-MQYFIDTDSA-N	552.950	4.900	50	1	KJGF	
O=C(N/N=C/c1ccc2c(ccc[n+]2Cc2ccccc2)c1)c1cc(C(=O)N/N=C/c2ccc3c(ccc[n+]3Cc3ccccc3)c2)ncn1	1857583691	PWXZULQDZGKJCB-MICLJCTQSA-P	656.750	4.982	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CC)CN3C(=O)CC3=CN[C](N)C=C3[C@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356310982	YYFWDXQJULWZLS-ZXKHFXPOSA-N	704.891	4.927	50	1	KJGF	
CO[P@](=O)(F)CCCn1cc(CNS(=O)(=O)c2ccc3ccc4cccc5ccc2c3c45)nn1	49757469	FGKASPMUPSMNQZ-XIFFEERXSA-N	500.492	4.853	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)C[C@@]1(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]1O	150344719	FOVYGIQCWNASMN-LEPOPZLCSA-N	847.021	4.537	50	1	KJGF	biogenic,in-vitro
Cc1cc([C@]2(CBr)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)ccc1Br	962970997	RZEFSGDJMKYQOS-KSSFIOAISA-N	509.572	4.927	50	1	KJGF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)C(C)C)C(C)(C)C	1857536730	VDBKOOGLFKOROO-YQYWCZHNSA-N	804.002	4.746	50	1	KJGF	
COc1cccc(-n2cc(/C=N/NC(=O)Nc3ccc(Oc4ccnc5cc(OC)c(OC)cc45)cc3)nn2)c1	1857544423	CJOVPJBJVBMKAQ-OKCVXOCRSA-N	539.552	4.789	50	1	KJGF	
CC(=CC=CC=C[C@@H]1C(C)=C[C@@H]2[C@H](CC[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)C(=O)[C@@H]2O)[C@@H]2C(=O)OC(=O)C=C3C[C@H](O)[C@H](C)C3=C21)C[C@H](C)C[C@@H](O)[C@H](C)C(=O)O	2356833779	KJYKCPYZYBKZAR-AZYCWNOOSA-N	766.925	4.526	50	1	KJGF	
CNCC[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@@H]2OCSSC[C@H]1c1cc[nH]c1	2356859383	STYYTWDTMRYVMH-BZLINJFUSA-N	887.046	4.929	50	1	KJGF	
CCCCc1nc(Cl)c(COC)n1Cc1ccc(-c2ccccc2C(=O)NNS(=O)(=O)C(F)(F)F)cc1	26572163	DTMSECKOZVHJRF-UHFFFAOYSA-N	559.010	4.825	50	1	KJGF	
CC(C)(C)OC(=O)N[C@@H](C(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)/C(O)=C(\C#N)c1ccc([N+](=O)[O-])cc1	101493482	WCENIQUWWYMLBZ-SUFPMFEPSA-N	572.618	4.999	50	1	KJGF	
Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](Br)[C@H](Br)C[C@H]4C3=O)cc2)cc1C	169350488	RWNKZXIVQDDFMT-FXELSEDVSA-N	577.269	4.770	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(C)O)CCC=C(C)C	2356440286	VKSJCXDXTGBFCF-RTMXLORFSA-N	530.746	4.987	50	1	KJGF	
COC(=O)[C@H](CCSC)NC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@]13C=C(C(C)C)[C@H](C[C@H]21)[C@H]1C(=O)OC(=O)[C@H]13	473248913	QZGOKVJVMIWHON-QZBHBGALSA-N	545.742	4.538	50	1	KJGF	
C[C@H](Br)[C@@]1(c2ccc(OCC(=O)O)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587672324	ZVNXWBYVUMUTCB-JGRMJRGVSA-N	501.190	4.613	50	1	KJGF	
COc1ccc2c(c1OC)[C@](CBr)(C(C)=O)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2	962669285	CWIOHOIVFHVALL-NRFANRHFSA-N	500.311	4.600	50	1	KJGF	
Cc1cc([C@@]2(CCCCCCCl)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccc1Br	963225114	UBTPNCOTFOICGT-WATLYSKOSA-N	533.898	4.671	50	1	KJGF	
CO[C@H](CO)CC[C@@H]1CCCC[C@]12CC#C[C@@H]1NC(=N)N[C@H](C(C)C)CSSC[C@@H]1[C@H]1Cc3c4cc(c(c3O[C@@H]1O)OCN2)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@@H](O)CC4	2356368610	QQJJRPRITUDXIA-TVFHBCJOSA-N	949.246	4.951	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]2([C@H](C)O)C#C[C@H]3C[C@H]4CC[C@@H](NCCSSCC5(CCCCC5)NC(=N)NC2)[C@@]2(C4)C[C@@H](CCN2)Oc2cc(c(CO)cc2O)C[C@H]31	2356774311	VBJYPJZQYPBYDJ-IEPJYJSWSA-N	842.182	4.750	50	1	KJGF	
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccc(CCl)cc1)CC2	38456662	MUQDMBJIMOQUKR-NRFANRHFSA-N	509.986	4.904	50	1	KJGF	
O=C(Nc1ccc2c(c1)[C@H]1CN(C(=O)C3CCCCC3)CC(=O)N1CC2)C1CCC2(CC1)OOC1(CCCCC1)OO2	73198793	CQMQSCIGQQKZSD-HHHXNRCGSA-N	581.710	4.930	50	1	KJGF	
CC(C)c1csc(-c2nnc(SCC(=O)N/N=C/c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)n1	103185006	WRHOHLAOESPRKV-WYMPLXKRSA-N	507.601	4.665	50	1	KJGF	
C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2c2nc3c(N)ncnc3[nH]2)CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C1	587190117	JTRNGZZJQRUBNP-XPJLVOMASA-N	578.758	4.967	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356294507	PRAKZDJEXRWSAD-UXXKTMGCSA-N	742.920	4.596	50	1	KJGF	
C[C@@H]1C=C(C=O)C[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O[C@H](C)C1	2356672660	SBOUVKPLPSBCNP-LKJMWFHMSA-N	723.665	4.881	50	1	KJGF	
COC(=O)N1CCN(C(C)(C)/C=C(/C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1	207715707	IQFLKPQSHYTFGH-MPMADDBASA-N	667.746	4.783	50	1	KJGF	
CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C/C(c2ccccc2)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	1772647388	FBYHABBVWSVRQC-FUGGPRTCSA-N	569.618	4.822	50	1	KJGF	
C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]12C)OO	2356606112	DEGGBVXNRVBSRR-LZTHZBHNSA-N	508.740	4.940	50	1	KJGF	
O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2c(c1)Cc1ccccc1-2	40951986	XUIQHQAYNMKXCZ-YSURURNPSA-N	502.162	4.958	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(CCl)c1cc2c(cc1Br)NC(=O)CO2	963061227	AJDQRDZHNLRKCC-CZBREUMFSA-N	634.911	4.741	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@]12Cc1cc5cc(C[C@@H](CO)CCCO)c(=O)oc5cc1O2)[C@@H]43	2356852411	JKAFPFNRPYLRRF-CUJQGWIKSA-N	832.078	4.829	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCCO)c(=O)oc5cc1O2)[C@@H]43	2356875672	ZSSCOYAGINOFDI-MGZVILPSSA-N	833.086	4.667	50	1	KJGF	
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O	98082187	UUCHOMGSDIVUMG-RPPGKUMJSA-N	588.285	4.802	50	1	KJGF	
CS(=O)(=O)[C@H](Br)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587359544	IBDJRVDAKUESTO-ACIOBRDBSA-N	505.361	4.551	50	1	KJGF	
BrC[C@]1(c2cnc(Br)cn2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962630610	FGPNANXDFBKAHF-WMZHIEFXSA-N	514.265	4.625	50	1	KJGF	
C[C@]1(c2ccc(F)cc2F)C[C@H](COc2ccc(N3CCN(c4ccc(NC(=O)NN)cc4)CC3)cc2)CO1	1857604532	WBAQHJUEPRAKNL-ACSYHNTCSA-N	537.611	4.617	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3CCC(=O)[C@@H](C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@@H]([C@@](C)(O)CCCCO)C4	2356484236	NIPGXURJXBXZLW-WPIYMMBASA-N	729.823	4.510	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@]23[C@H](/C(=C(/C)C=O)CC[C@]2(O)CCNC)[C@@H](CCO)CC[C@@]13O)CCC=C(C)C	85544519	HNSVVUJIJHNZDR-TYEFCKSSSA-N	555.800	4.950	50	1	KJGF	biogenic,in-vitro
Cc1ccccc1NC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	169302406	PKSKJABNRUWCNU-DISKZWMNSA-N	532.232	4.530	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSSC[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@H]2O[C@@]3(CO)CC[C@@H]1[C@@](O)([C@H]2O)[C@H]3O	2356840758	MUEPZOGAFLUOHS-IZNMROIJSA-N	899.097	4.583	50	1	KJGF	
CS(=O)(=O)N1CCCc2cc([C@]3(CCl)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc21	587369487	JIXSQZWBQIRZGT-AHWVRZQESA-N	515.990	4.737	50	1	KJGF	
CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@H](OC(=O)[C@]23CCCC[C@@H]2CCC(=O)N3)C2(Cc3ccc(O)c4c3C[C@@H](CCO)CO4)CCNCC2)OC(C)=O)CC[C@H]1O	2356779189	NXOGJQCEKHWTPE-FCVBPMAJSA-N	864.181	4.582	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=C(C=C(N)NC3)[C@H]2[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356853965	RLEZFGYZVBBJBW-MFUYVSDASA-N	705.899	4.692	50	1	KJGF	
Cc1cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1NC(=O)c1nnc(O)c2ccccc12	587546839	YCPUATWJPLGNQD-AYWVHJORSA-N	570.989	4.939	50	1	KJGF	
COC(=O)[C@H](C)N[P@@](=O)(OC[C@@H]1C=C[C@H](n2cc(C)c(O)nc2=O)O1)Oc1cccc(S(F)(F)(F)(F)F)c1	1857613711	MSQZRZXNIJQFRP-JSHWPOIVSA-N	591.448	4.723	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@@]2(C)O)CCC=C(C)CNCC	2356422517	OIUOLDYFMIZCJQ-YLYMHRKWSA-N	553.784	4.582	50	1	KJGF	
CCNC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	208126859	VKBHKMKUFODMAW-ICFXLVBESA-N	568.657	4.836	50	1	KJGF	
CCS(=O)(=O)N1CCc2cc([C@]3(CCl)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)ccc21	587370361	VPXMCXZOZCPWTI-AHWVRZQESA-N	515.990	4.737	50	1	KJGF	
CCCCC1(CCCC)C[C@@H](COCc2cn(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)[C@@](C)(OC)OO1	1857546828	PZROJBMXMARWQZ-NVLPUFGLSA-N	592.688	4.702	50	1	KJGF	
CC(C)(C)[Si](OC[C@@]1(C)[C@H]2CC[C@@]3(CO3)[C@@H](C/C=C3/C(=O)OC[C@H]3O)[C@]2(C)CC[C@H]1O)(c1ccccc1)c1ccccc1	1857594356	FZWGASFAISTFMO-LPRIYUKESA-N	604.860	4.760	50	1	KJGF	
CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)c(OCc2ccccc2Cl)c1	1857602553	IQLUMICJUDJUJU-WCMJOSRZSA-N	510.997	4.784	50	1	KJGF	
CC(=CC=CC=C[C@@H]1C(C)=C[C@@H]2[C@H](CC[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)C(=O)[C@@H]2O)[C@@H]2C(=O)OC(=O)C=C3C[C@H](O)[C@H](C)C3=C21)C[C@H](C)C[C@H](O)[C@@H](C)C(=O)O	2356833782	KJYKCPYZYBKZAR-ZEOKXNGOSA-N	766.925	4.526	50	1	KJGF	
CNC[C@@H]1Oc2ccc(NC(=O)NC(C)C)cc2C(=O)N([C@H](C)CO[Si](C)(C)C(C)(C)C)C[C@H]1C	200345765	LYPZBGFRFKIQKY-PWHSHALESA-N	506.764	4.686	50	3	KJGF	
COc1c([N+](=O)[O-])cc(F)cc1[C@@]1(CBr)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587569911	SKLSRGPUECWICR-XMSQKQJNSA-N	504.264	4.700	50	1	KJGF	
Cc1nc(Nc2ncc(-c3nnc(-c4c(C)cccc4Cl)o3)s2)cc(N2CCN(CCN=C=S)CC2)n1	1857762296	MDCIUPINPAUXNT-UHFFFAOYSA-N	554.105	4.889	50	1	KJGF	
C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1C(=O)N[C@H](Cc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)C(=O)N1C	205718484	LRWSLUUWOFMBIS-BSYBQUOLSA-N	679.915	4.711	50	3	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@@H]1O)Cc1ccc(Br)cc1)C(C)(C)C	84757252	CQXJTSYFQUPNEK-UWTXSIQYSA-N	721.693	4.534	50	1	KJGF	
O=C1[C@H]2[C@@H]3C[C@H]4[C@H]([C@H](Br)[C@]5(Oc6cc(O)ccc6C(=O)[C@@H]5c5ccc(F)cc5)[C@H]24)[C@@H]3[C@H]1Br	587322810	IAGMFLKIXOWNSO-QLMYRCPISA-N	562.229	4.867	50	1	KJGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c1C)O2	587371541	GNDXFFQJIKEYOQ-MUUNZHRXSA-N	505.018	4.882	50	1	KJGF	
CC(C)(C)OC(=O)C1=C(COC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CS(=O)(=O)[C@@H]2[C@@H](Cl)C(=O)N12	27982558	BFILPZSSXHBCFP-GBXCKJPGSA-N	615.919	4.623	50	1	KJGF	
CC(C)(O)/C=C/C[C@](C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@H]([C@]3(C)CC[C@H]([C@@](C)(O)C/C=C/C(C)(C)OO)O3)O2)O1	43226748	QLFRXAKUUDRERJ-BOWISWASSA-N	540.738	4.843	50	1	KJGF	
Cc1cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)/C(=C\C#N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O	195525429	SQJCSVASMHMSKO-XRFKSQHCSA-N	507.780	4.605	50	1	KJGF	
C[C@@]1(c2ccc(NC(=O)CI)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587573579	ZTQUIOGLWZVQBN-REWPJTCUSA-N	515.303	4.643	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(CC(=O)N4CCN(c5ccccn5)CC4)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	653692132	PBVZRNBWKKXSLO-HIXGOKCXSA-N	563.695	4.560	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@@]2(O)CCNC)CCC=C(C)C	2356359034	BPEAZDVOAZOACJ-OXRJXGDNSA-N	583.810	4.556	50	1	KJGF	
O=C(Cc1ccccc1)O[C@H]1CCC[C@H]2C[C@@H]3C(=O)N4[C@@H]5C(=COC=C[C@H]5OC(=O)Cc5ccccc5)C[C@]45SS[N@@+]3(C5=O)[C@@H]21	2356826476	HXOOOADLZZZVBR-NVDXWBBSSA-N	645.779	4.628	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=C(C=C(N)NC3)[C@@H]2[C@]12Cc1cc3cc(C[C@H](CO)CCCO)c(=O)oc3cc1O2	2356872884	YDRUXKRCWSZJOW-KKCRIECVSA-N	763.979	4.691	50	1	KJGF	
C=CC[C@@H]1/C=C(\C)CCOC(=O)OC(=O)CCCCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O	34799818	VQXGXTUALPRKQA-WQXHVNJNSA-N	724.804	4.714	50	1	KJGF	
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@H](Cl)C[C@]2(C)[C@]1(OC(=O)c1ccoc1)C(=O)CO	253633852	OFXRSNHEVGWGIR-PMNLEWJLSA-N	521.437	4.869	50	1	KJGF	
N#C/C(=C\c1ccccc1OS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1nnc(Cc2cccc(F)c2)s1	1911570706	LSNXEOCAUPGJCZ-NBVRZTHBSA-N	538.557	4.720	50	1	KJGF	
CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@H]5CC6(CCCC6)C[C@@H]6COC[C@](CCO)(CSSCO4)[C@@H]65)[C@H](O)[C@H]3O)c2c1O	2356358458	ZSYHPIYQUVSSNG-OLZATXFWSA-N	792.966	4.768	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(/C(C#N)=C(/c2ccc(F)cc2)N2CCOCC2)N1	587732903	KWLJXJBOIWQDCU-XRZBTXQXSA-N	522.821	4.963	50	1	KJGF	
Cc1cc([C@@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(S(N)(=O)=O)cc1	587838653	CZVBYCRUSLLTBH-JCQPUDPBSA-N	540.886	4.660	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@H]2CCN(CCCOC)C[C@H]2C[C@@H](CCCO)[C@H]1CCCO)C4	2356369629	SKKYVODOTBDSFF-KYXSFJFUSA-N	985.181	4.701	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@@]2(C)O)CCC=C(C)C	2356440288	VKSJCXDXTGBFCF-YTSIGKGGSA-N	530.746	4.987	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)NCC=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]24CCCC[C@H]3[C@H]1OC4=O	2356873712	YHXGRIMONXRSKS-MTAXTWDWSA-N	706.887	4.629	50	1	KJGF	
O=C(N/N=C/c1ccc(O)c(Br)c1)Nc1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1	299818699	AEMGWYFCESUTCL-VULFUBBASA-N	553.442	4.819	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CCC[C@@H]2CNCC[C@@H]21)C3	2356362390	CIOLYMLDEWYIHP-UPTZHQEKSA-N	696.797	4.812	50	1	KJGF	
CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]2(C)[C@H](CC(=O)C(C)=CC(=O)O)C(C=O)=CC[C@H]2C1(C)C	2356786127	ZBCQOBMZJYHEPP-UBIUDFOGSA-N	528.642	4.930	50	1	KJGF	
CN1C(=O)[C@@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O[Si](C)(C)C)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	195322044	CBODMSZVZPBUCU-SGZJIPBGSA-N	565.787	4.655	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356294505	PRAKZDJEXRWSAD-SGHMCQIBSA-N	742.920	4.596	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3CCC(=O)[C@@H](C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@@](C)(O)CCCCO)C4	2356484235	NIPGXURJXBXZLW-SDESGHSTSA-N	729.823	4.510	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@@](C)(O)C1CCN(CCCOC)CC1)C3	2356638835	SHPOOSRPHYMNBY-KZIDEBSZSA-N	786.919	4.923	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@@](CCNC)(CCOC)Cc2cccc(c2)C1	2356742458	VAUOFUJEIWKBPI-AGHVAEONSA-N	846.163	4.854	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@@]2(O)CCNC)CCC=C(C)C	2356778143	NLQJXHCOZNLZJD-BJGVSMQZSA-N	573.815	4.576	50	1	KJGF	
CCCCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)nn1	195759190	KSWRNWJKPNMQGD-WTEVXDJOSA-N	588.920	4.829	50	1	KJGF	
CC=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@H](CC(=O)C(C)=CC(=O)O)C(C=O)=CC[C@H]2C(C)(C)[C@H]1OC(=O)C(C)=CC	2356786126	ZBCQOBMZJYHEPP-MIKHQPTOSA-N	528.642	4.930	50	1	KJGF	
COc1cc2cc(C(=O)N3C[C@H](CCl)c4c3cc(NCCN)c3ccccc43)[nH]c2c(OC)c1OC	1654943	UWHROINBNRNEPL-INIZCTEOSA-N	509.006	4.700	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@]2(CSSCNc4cc(ccn4)C4(CCCC4)[C@H]4C=C[C@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	150344732	BGDVCVUPHCCORR-MZVFBCNJSA-N	812.963	4.562	50	1	KJGF	biogenic,in-vitro
CO[C@]12OO[C@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C1C(=O)C(C)(C)C(=O)C2(C)C	195254292	KMWRGFLHLJJULY-CONSDPRKSA-N	536.741	4.757	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]23[C@H]4C(=C(C)C=O)[C@@H](C=C[C@]4(CCO)C=C[C@]12O)C[C@@]3(O)CCNC)CCC=C(C)C	2356404602	RXEBAXIYIIEIDL-HALRKINNSA-N	577.806	4.892	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356816807	JFOXACFCHKFWRW-LZXVGVFPSA-N	646.811	4.929	50	1	KJGF	
Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@]1(CCC[C@H]([C@@H]2CNC(=O)C24CCCCC4)C1)[C@H](OOC[C@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@H](O)[C@H](O)[C@@H](O)CO)C3	2356859527	SVSFDMSTULQFEL-SYPHBGHKSA-N	908.014	4.864	50	1	KJGF	
CCC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1	28529323	ICWWEAORXDWNNY-UHFFFAOYSA-N	539.057	4.696	50	1	KJGF	
CC[C@H](OC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	29248774	MGSPHMBCRRLIQE-ZCYQVOJMSA-N	613.494	4.509	50	1	KJGF	
NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1	43020984	KKTKQIXIUXYEEW-QSMSYYNHSA-N	507.638	4.515	50	1	KJGF	
CS/C(Nc1ccccc1)=C(/C#N)C(=O)N1N=C(O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	45319013	IEOGXJBYZJCOMK-TTYRWBPCSA-N	506.587	4.960	50	1	KJGF	
N#CC1=C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1Cl	150556138	PWVXAGUGCRVRKP-AREMUKBSSA-N	674.544	4.874	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(NC(=O)C(Cl)Cl)=C(Cl)C(=O)c1ccccc12	587688946	OKDDCPHPHSWZFY-AOUSDQRYSA-N	532.624	4.933	50	1	KJGF	
COc1cc2c(cc1OC)[C@@]1([C@H]3[C@H]4C(=O)[C@H](Br)[C@@H]5[C@H]4C[C@@H]3[C@H]5[C@H]1Br)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963797531	YYVWRHJRDRARGK-VBLFJWEASA-N	668.382	4.886	50	1	KJGF	
CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/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)[C@@H](C)[C@@H]2OC(=O)O[C@]21C	1857743305	VTXIYLMHBCUNAT-JKHWSDBRSA-N	969.205	4.623	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2	195156407	ZLUUPZXOPGORNG-USOOMIEHSA-N	784.394	4.916	50	1	KJGF	
CC(C)Oc1ccc(/C=N/NC(=O)[C@H](CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	8386150	ZZKJKSIVYUCQBO-SXFMOBQTSA-N	520.611	4.564	50	3	KJGF	
CC(C)/C=C(\C#N)C(=O)N1CC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21	224115279	DVKXBKYPQSOGFU-TVNWYLLRSA-N	511.561	4.714	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1	587841499	QUVGTEBSPKSUJB-LHSJRXKWSA-N	546.300	4.545	50	1	KJGF	
CC(=O)N(CC1CCCCC1)C[C@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1C(=O)NCCSSCCN(C)C	618017213	JJVYXRAKMNBQIR-GOTSBHOMSA-N	633.708	4.875	50	1	KJGF	
O=C1c2ccccc2C(=O)c2c(NCCN3CCC[C@@H]3CCl)ccc(NCCN3CCC[C@@H]3CCl)c21	43532464	JNZQPCCVUTUACY-WOJBJXKFSA-N	529.512	4.692	50	1	KJGF	
CC(=O)Nc1ccc2cc3ccc(NC(=O)Cn4cc(CNC(=O)CCCC[C@H]5CCSS5)nn4)cc3nc2c1	71316319	VOEYJNAQVUUCQZ-DEOSSOPVSA-N	577.736	4.907	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21	149698935	FPHXGYHQFBCZMT-ONQWYEKWSA-N	505.582	4.719	50	1	KJGF	
CC(=O)N1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1	207710123	YLPIYCASFDJXFO-POQGPQTDSA-N	651.747	4.563	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSS[C@H](CCO)c3cc(O)c(O[C@@H]4CCC5(CCCC5)C4)cc3CC[C@@H](OCO)C[C@@H]2O)cc(OCO)c1O	2356375141	SCBLCDLJILPHEV-FLIYVQQVSA-N	724.935	4.984	50	1	KJGF	
O=C1[C@@H](Cl)[C@]2(CC(/C=C/c3ccccc3O)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1	6009703	FVDDWMROGCYDMW-NDTKEOHJSA-N	567.048	4.879	50	1	KJGF	
CCCCOC[C@@H]1CN(C(=S)SSC(=S)N2CCCO[C@@H](COCCCC)C2)CCCO1	1772602680	SBGBQCAAGGIFQX-BGYRXZFFSA-N	524.840	4.753	50	1	KJGF	
C[C@@H]1N[C@@H](C(=O)NNC(=O)CCCCCNc2ccnc3cc(Cl)ccc23)Cc2c1[nH]c1ccccc21	1911577190	KJHQDEGOMBHQJZ-SSOJOUAXSA-N	519.049	4.765	50	1	KJGF	
CCOC(=O)CCc1cc2ccoc2c2c1O[C@@]13C=C[C@H]4SSC5(CCCC5)[C@@H](CC[C@H](C)CCC[C@H](O)[C@@]4(O1)[C@@]1(O)C[C@@H]4C=C[C@H](O)[C@H](CO)[C@@H]4[C@@]3(O)[C@@H]1O)NCCO2	2356359817	SXETYULRCHAYJJ-CAYWJZNFSA-N	872.112	4.715	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@H]([C@]2(O)CC=C[C@H]4CN(CCCOC)CC[C@@H]42)O3)O1	2356390696	ISUDLTNSSZBLCN-GPCRDEONSA-N	897.031	4.549	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCCO)c(=O)oc5cc1O2)[C@H]43	2356852413	JKAFPFNRPYLRRF-RHZSDYPTSA-N	832.078	4.829	50	1	KJGF	
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587272277	MAGIUQYCGCVPLP-KBPBESRZSA-N	547.256	4.924	50	1	KJGF	
Cc1cc([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587686246	BYSCZGVHJZDKRL-PWFNWSNSSA-N	586.893	4.654	50	1	KJGF	
N#CC1=C(N)OC2=C(OC(CO)=C[C@]23N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)[C@H]1c1cccc2ccccc12	962929149	RQLOOTQCIBLWGH-FHFPRHJOSA-N	601.615	4.758	50	1	KJGF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@](CCl)(c2cc(Cl)sc2Cl)N1	963668039	QSOCLZLORQIQKX-AXHZCLLHSA-N	539.868	4.569	50	1	KJGF	
COc1ccc(-c2nnc(NC(=O)/C(C#N)=C/c3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)s2)cc1	1911576195	XZDJCMYFBMZXHR-XSFVSMFZSA-N	532.603	4.836	50	1	KJGF	
CC(C)(O)[C@@H]1Cc2c(c3c4oc(c(Cc5ccc(NO)cc5)c(=O)c4c2OC2CCCC2)[C@H](O)C[C@H](NC(=N)N)CSSC3)O1	2356292004	CIEYXJBPYPMRRK-GLYQVZKVSA-N	656.827	4.751	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@](CCNC)(CCOC)Cc2cccc(c2)C1	2356742459	VAUOFUJEIWKBPI-JKHPVPCQSA-N	846.163	4.854	50	1	KJGF	
NC(=O)[C@@H]1Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@]4(C=O)OCSSC[C@H](C5=CCN=C5)[C@H]([C@@H]5CC#CCC[C@H]6C=CC(=CC5)c5ccccc56)CNC[C@@]34O)ccc2C(=O)C1=C1C=CC(O)=C[CH-]1	2356815960	CXEXSENIUUJRTO-IYUAVGRESA-N	961.104	4.979	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1C[C@H]3C[C@@H]4C[C@@]5(CO)O[C@H]6Oc7cccc8c7C(=O)[C@@]7(CSSCNC9=CC(=C3CN9)[C@@]1(C2)[C@H]4[C@@](O)([C@@H]6O)[C@@H]5O)C(O)=CC(Cc1cccc(CO)c1)=C[C@@H]7C8=O	2356844266	NTAUPIGZERXGGN-FWSZVUCNSA-N	937.146	4.829	50	1	KJGF	
NS(=O)(=O)c1ccc([C@]2(CBr)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1	963243087	ZKEOBNSKFHALRC-XYFQYJLHSA-N	753.540	4.755	50	1	KJGF	
CCn1c(SCC(=O)NN=Cc2cccc(OCc3ccccc3)c2)nnc1-c1ccc(OC)c(OC)c1	263590411	AICDCACJXXUMJA-UHFFFAOYSA-N	531.638	4.804	50	3	KJGF	
CCNC(=O)C(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C(C)C	28562917	BRULNONFQKNYDS-LSQMVHIFSA-N	563.830	4.572	50	1	KJGF	
CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CCl)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	169357194	GRFILZZJKYTLQZ-NLXGSHGJSA-N	944.427	4.916	50	1	KJGF	
C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/C=C\CC1)O[C@@](OC(=O)NCCCl)([C@@H]1CSC(=O)N1)C2	169364066	CHHHDCFJTWVFPK-JWPLYGESSA-N	527.083	4.832	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccccc1)[C@H](Cl)C(=O)Nc1ccc(Cl)cc1	961948073	GCJFBNIYJCTARQ-ZPNDBRHUSA-N	659.570	4.521	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@](C)(CCOC)Cc2cccc(c2)C1	2356372990	PWDBFCYNMPFJDJ-WSEFOGEESA-N	847.147	4.667	50	1	KJGF	
CCOc1cc([C@@H]2C(C#N)=C(N)N(c3cc(OC)c(OC)c(OC)c3)C3=C2C(=O)CC(C)(C)C3)ccc1O	45262069	LSRGCDADAMVRFB-RUZDIDTESA-N	519.598	4.758	50	1	KJGF	
COc1ccccc1C(=O)N(SN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-])N(C(=O)c1ccccc1OC)C(C)(C)C	150585695	KEKBXRZNWMEBTJ-BLCKFSMSSA-N	642.138	4.979	50	1	KJGF	
COc1cc2c3c(c1)O[C@](c1ccc(Br)cc1)(c1ccc(CNC(=O)CCl)o1)[C@@H](C2)C3=O	587419063	RYWLYZYBDBVECL-UUOWRZLLSA-N	516.775	4.597	50	1	KJGF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(CCl)c1ccc(CO)cc1	962992132	XZZPMEPWMJQMSU-MUUNZHRXSA-N	528.432	4.990	50	1	KJGF	
C[C@@]1(c2sc(B(O)O)cc2Br)c2cc(F)c(F)cc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	963029563	DLINBNCHYGKTIP-RNAHPLFWSA-N	654.294	4.993	50	1	KJGF	
CC(=O)O[C@H]1CCc2cc(c(O)c3c2CCCO3)CN2C[C@@](CC3=C[C](N)NC=C3)(CCNC(=N)NCSSCCCCCC[C@H](O)C1)CC2=O	2356825310	GOZFOZOBLWISPA-ARXPFEJDSA-N	744.017	4.740	50	1	KJGF	
N#CC1=C(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)S[C@H]2C[C@H](c3ccc(O)cc3)CC[C@@H]12	169701134	KCTIFSGJUSDERL-QSAZIKIQSA-N	594.542	4.884	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(NC(=O)C(Cl)Cl)=C(Cl)C(=O)c1ccccc12	587689323	RTPUUZZGVDTFLL-AOUSDQRYSA-N	532.624	4.933	50	1	KJGF	
C=CC(=C)[C@H](C[C@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@H](OC(=O)C=CC=CCCCCC)C[C@H]12)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O)OO	2356747724	SHPSAYQITLDCQK-DDNFARDUSA-N	632.747	4.701	50	1	KJGF	
CC[C@@H]1C#C[C@@H]2C=C3CCc4cc(O)c(O[C@@H]5C[C@H](Cc6ccc[nH]6)C6=CCNC(N)=C6CSSC[C@H](CO)[C@@H]5O)cc4[C@@H]3C[C@H](O)[C@@H]2[C@H](OCCO)CC[C@H](NC[C@H](C)O)C1	2356815112	COWFMZCCJNWEMS-LVXRVJLVSA-N	893.226	4.664	50	1	KJGF	
C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1NC(=O)[C@@H]2C[C@]3(Br)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C1=O	205718512	ZIWSFYVUWJDYSZ-TYNLNKOESA-N	744.784	4.876	50	3	KJGF	
CCNC(=O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC[C@H]1CCSS1)C(C)C)C(c1ccccc1)c1ccccc1	28562953	JDMQDKXQLIRHSY-WIRXVTQYSA-N	583.820	4.863	50	1	KJGF	
O=C1[C@@H](Cl)[C@@H](c2ccccc2)N1n1c(CSc2nnc(-c3ccncc3)o2)nc2ccc(Br)cc2c1=O	42876521	HKNWJOVXMULYLN-LEWJYISDSA-N	595.866	4.723	50	1	KJGF	
C/C1=C\C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](OC(=O)NCCCl)([C@@H]1CSC(=O)N1)C2	195080336	CHHHDCFJTWVFPK-POYMWHBQSA-N	527.083	4.832	50	1	KJGF	
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@H](Cl)C[C@]2(C)[C@]1(OC(=O)c1ccco1)C(=O)CO	253633344	KYYRPEWARYYNPS-QFAXRGCWSA-N	521.437	4.869	50	1	KJGF	
CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(CCl)c1ccc(NS(C)(=O)=O)cc1	962993425	ZWOIIUKIYZMMBI-NDEPHWFRSA-N	591.513	4.869	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	169312607	GWZXSHFTAUXKGJ-IITDUETBSA-N	641.737	4.520	50	1	KJGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)([C@@]1(O)[C@@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]31C)O2	587383653	UWFAPTPBPUBMJO-DKNRRJKVSA-N	558.090	4.868	50	1	KJGF	
CN1C(=O)CCc2cc([C@]3(CCl)c4[nH]c5ccccc5c4C[C@@H]([C@@H](O)CC(=O)O)N3C(=O)OC(C)(C)C)ccc21	963064243	GVCNRGPDJOGUMS-FOUYOVOOSA-N	568.070	4.557	50	1	KJGF	
O=C(CCCC(=O)N1C[C@@H](CCl)c2ccc([N+](=O)[O-])cc21)N1C[C@@H](CCl)c2ccc([N+](=O)[O-])cc21	1651280	YKDRKLIJZUTAAQ-HUUCEWRRSA-N	521.357	4.712	50	1	KJGF	
CN1C(=O)[C@@]23C[C@@H]4C(C)(C)[C@@]5(C[C@]41CN2CC[C@@]3(C)O[Si](C)(C)C)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2	196501964	CBODMSZVZPBUCU-KYDWNHBBSA-N	565.787	4.655	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(CBr)c1cccc(Br)n1	963064062	JUPMBQCDNHDJBT-DPOKWSEZSA-N	609.315	4.961	50	1	KJGF	
CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3cc4oc(-c5ccc(OC)cc5OC)cc(=O)c4c(O)c32)c2cc(Br)ccc21	1857579459	OJIWWGYPYGUNSG-SSEXGKCCSA-N	616.424	4.684	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]23[C@H]4C(=C(C)C=O)[C@@H](C=C[C@]4(CCO)C=C[C@]12O)C[C@]3(O)CCNC)CCC=C(C)C	2356404604	RXEBAXIYIIEIDL-VUODQIPQSA-N	577.806	4.892	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(C)O)CCC=C(C)CNCC	2356422515	OIUOLDYFMIZCJQ-NTUMTVFPSA-N	553.784	4.582	50	1	KJGF	
CCOP(=O)(OCC)C(F)(F)[C@]1(C(F)(F)F)C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1	82053420	PFTGSRDAYNRPEC-GOSISDBHSA-N	506.368	4.926	50	1	KJGF	
CC(C)C[C@@H](C(=O)NCC(=O)OCc1ccccc1)N(Cc1ccccc1)C(=O)C(CI)CI	84615803	IACRMHOARBRZSV-QHCPKHFHSA-N	690.360	4.776	50	1	KJGF	
Cc1ccc(-n2nncc2CN2C(=O)[C@@]3(C(C#N)=C(N)Oc4c(N)cc5nc6ccccc6nc5c43)c3ccccc32)cc1Cl	1772602636	QKYJSLIEUFGKHG-MGBGTMOVSA-N	612.053	4.827	50	1	KJGF	
COc1cccc(N2C(=O)/C(=C/c3ccc(F)cc3)S/C2=N\NC(=O)c2cc3ccccc3oc2=O)c1	1857568227	BLDCCWFGEGBZCI-HRKJWMQXSA-N	515.522	4.763	50	1	KJGF	
CO/C(O)=C1\C(C)=NC(C)=C(C#N)[C@H]1c1cccc(NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)c1	36351446	YSQXKOBFHRYYRE-WGGXKBPPSA-N	558.683	4.801	50	1	KJGF	
C=CC(=C)[C@@H](C[C@]1(C)[C@H](C)[C@@H](O)[C@@H](O)[C@@]23C(=C[C@H](OC(=O)/C=C\C=C\CCCCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O)OO	72126758	SHPSAYQITLDCQK-FMYGESEKSA-N	632.747	4.701	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CCNC(=O)CC[C@H](N)C(=O)NCC[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]64OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]23OO4	95543792	RKSAZUUVCGZRNE-SGYVWVTLSA-N	733.944	4.608	50	1	KJGF	
C=C1/C=C/C=C(\[C@H]2CC[C@@]3([C@H](CCCO)/C(=C(\C)C=O)CC[C@@]3(C)O)[C@@H]2O)COCC#CC/C(C)=C/C[C@@H]1NCC	103525562	KBPHHQNEGAKPRT-YLZWJJSASA-N	565.795	4.970	50	1	KJGF	biogenic,in-vitro
COC(=O)c1ccc(-n2c(O)ccc2O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)c(O[C@@H]2CCOC2)c1	587926749	NLBCGTOOLHMFQZ-QVTSRMCBSA-N	585.650	4.724	50	1	KJGF	
CCn1c(=O)c([C@@]2(CCl)c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(N)n(Cc2ccccc2)c1=O	962471350	DBVOZSQDDAWDLC-KLFBTDGFSA-N	692.172	4.798	50	1	KJGF	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C(\C#N)C(=O)Nc2nnc(Cc3cccc(F)c3)s2)cc1	1911584643	DNKYOALDEDSWEP-HMMYKYKNSA-N	534.594	4.890	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4CCC[C@@]5(CNCCSSCC6(CCCCC6)NC(=N)N[C@@H]2C=CC[C@H]3O)C[C@@H](CCN5)Oc2cc(c(CO)cc2O)C[C@H]41	2356372279	AZGDSRUGPQJXHV-YRIIEKIJSA-N	840.166	4.670	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSS[C@H](CCO)c3cc(O)c(O[C@@H]4CCC[C@H](CCCO)C4)cc3CC[C@H](OCO)C[C@H]2O)cc(OC)c1O	2356741024	DFIXHCGHNYARBO-ICHJDWDPSA-N	726.951	4.882	50	1	KJGF	
Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@]1(CC=C[C@H]([C@@H]2CNC(=O)C24CCCCC4)C1)[C@H](OOC[C@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@H](O)[C@H](O)[C@H](O)CO)C3	2356831882	JSNXEAWJVVCIOC-HVEXGMMTSA-N	905.998	4.640	50	1	KJGF	
COc1cc([C@@]2(CCl)N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c(O)cc1Br	962929261	SRVGRSHEBWOUFG-RDPSFJRHSA-N	534.790	4.743	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(C)O)CCC=C(C)C	2356419906	IOXQIKVIMPBKFV-IEVQMMRFSA-N	540.741	4.966	50	1	KJGF	
CC(=CC=CC=C[C@@H]1C(C)=C[C@@H]2[C@H](CC[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)C(=O)[C@@H]2O)[C@@H]2C(=O)OC(=O)C=C3C[C@H](O)[C@H](C)C3=C21)C[C@H](C)C[C@@H](O)[C@@H](C)C(=O)O	2356833781	KJYKCPYZYBKZAR-WWNZELHNSA-N	766.925	4.526	50	1	KJGF	
CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)c1ccccc1[C@H](Br)[C@@H]3Br)C(=O)C2	100043914	OBSODVFXWXEQLQ-RHKKYNMWSA-N	559.364	4.959	50	1	KJGF	
CCOC(=O)c1c(NC(=O)CCl)oc(C)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587682256	BZANLFAUEATYNV-UZJPJQLHSA-N	501.780	4.641	50	1	KJGF	
C[C@H](NC(=O)/C(C#N)=C/c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1)c1ccccc1	587890147	RRERCIBLOGODJN-OMNSNBSWSA-N	517.416	4.883	50	1	KJGF	
C[C@H](CC(=O)N(C)[C@@H]1C[C@H](C(Cl)Cl)[C@@H]2[C@H](C)C[C@H](c3nccs3)N2C1=O)C(Cl)Cl	2356793956	KUWJDEHSVNDTKO-CPZNCEPXSA-N	501.307	4.902	50	1	KJGF	
CC/C=C\C/C=C\C=C\C=C\C=C/[C@@H]1OC(=O)CC[C@@H](Cl)/C=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]3CC[C@@H](O)[C@H](C)O3)[C@@H](C)O2)[C@H](C)O1	255218522	HSTVDLJXYWTSDW-IOLRRUFHSA-N	767.353	4.831	50	1	KJGF	
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCNC(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(NC(=O)CCl)cc54)c3C)=[N+]1[B-]2(F)F	1857564997	ZWZBZXABHCFXII-QQXSKIMKSA-N	689.960	4.647	50	1	KJGF	
COc1cccc2c3c(cnc12)CCN[C@]31/C(=C(\C)NNC(=O)COc2ccc(Cl)cc2C)C(=O)c2ccccc21	963067983	PRJVVKHGQKSOKW-BJYVYPIYSA-N	569.061	4.765	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(C)O)CCC=C(C)C	2356457745	BBRSMPWBTYRUPL-DMRNTTLUSA-N	510.715	4.992	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	2356659880	WXNMFMQSQBFMRM-ILNWVHSXSA-N	529.762	4.560	50	1	KJGF	
CC=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@H](CC(=O)C(C)=CC(=O)O)C(C=O)=CC[C@@H]2C(C)(C)[C@H]1OC(=O)C(C)=CC	2356786124	ZBCQOBMZJYHEPP-JETIHKDFSA-N	528.642	4.930	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@H](Cl)[C@@H]1c1cccc(Cl)c1	103199316	SIJFCEGUKDOVDI-YADHBBJMSA-N	513.406	4.874	50	1	KJGF	
COC(=O)[C@@H]1C[C@@H]([C@@H](C[N+](=O)[O-])c2ccc(O[Si](C)(C)C(C)(C)C)cc2)C(=O)N1C(=O)OC(C)(C)C	195498894	VYYXNFIMASURES-UFYCRDLUSA-N	522.671	4.756	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356848514	PFTYZTYAJQNBMJ-HWWMVBTPSA-N	714.910	4.520	50	1	KJGF	
C/C(=C/[C@]1(c2ccccc2)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C)NNC(=O)CC#N	963928535	MVFUNLPXTSAZKD-VNJOJQIKSA-N	557.058	4.511	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=CN[C](N)C=C3[C@@H]2[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356868847	VRBWPBWVXRNOPB-ZXYFEMALSA-N	704.891	4.854	50	1	KJGF	
O=C(CSc1nnnn1-c1ccccc1)N/N=c1/scc(-c2ccc(Br)cc2)n1-c1ccccc1	103238643	KJHUPPFZGGRCEP-SLEBQGDGSA-N	564.494	4.668	50	1	KJGF	
CN[C@@H]1[C@H]2C=C[C@@H](C[C@H]([C@H](C[C@H](OC(=O)[C@]34CCCC[C@@H]3CCC(=O)N4)C3(Cc4ccc(O)c(OC)c4)CCNCC3)OC(C)=O)CC[C@](C)(O)CSS2)[C@H]1O	2356748821	TZXMBCFYGWMMLU-SANLHFTASA-N	818.112	4.822	50	1	KJGF	
Cc1ccc(S(=O)(=O)C[C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587360692	PAKAINOEMJDUGC-VWNXMTODSA-N	519.388	4.806	50	1	KJGF	
C[C@]1(O)CCC[C@@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@H](c3ccc(NO)cc3)C=C[C@]6(O)C[C@](CO)(NC(=N)N)CSS[C@H]4CO)O[C@H]21	2356766157	MLUCUBPKSJRFCH-UQDKZILESA-N	766.939	4.617	50	1	KJGF	
CS(=O)(=O)c1cccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587361475	USXAXQXMOLTJAM-GMAHTHKFSA-N	505.361	4.584	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(/C(C#N)=C(/c2ccc(F)cc2)N2CCOCC2)N1	587731679	HYZNGBRILLUIKH-LFISDPJVSA-N	522.821	4.963	50	1	KJGF	
CC(C)(O)[C@@H]1Cc2c(c3c4oc5c(c(=O)c4c2OC2CCCC2)[C@H](c2ccc(NO)cc2)CC[C@]5(O)C[C@](CO)(NC(=N)N)CSSC3)O1	2356292658	ITQOQHROPONAAU-WLDGNBMDSA-N	712.891	4.602	50	1	KJGF	
CC(C)(C)[Si](C)(C)OCCCC[C@H]1C[C@]2(S(=O)(=O)C3=CC=C=C=C3)ON1C[C@@H]2S(=O)(=O)c1ccccc1	195426755	XZHHZKLYFMZKBE-RIACCQAKSA-N	563.814	4.916	50	1	KJGF	
COc1c([N+](=O)[O-])cc(F)cc1[C@]1(CBr)N[C@H](C)Cc2cc(Br)c(F)cc21	587725418	DJWRTMHPSDCZOW-DYBLOJMWSA-N	506.141	4.817	50	1	KJGF	
COc1cc(C(=O)c2sc3c(C)cccc3c2NC(=O)CI)cc(OC)c1OC	653784894	NQCQPUGHMJWCOJ-UHFFFAOYSA-N	525.364	4.840	50	1	KJGF	
Cc1ccc2c(c1)/C(=N/NC(=O)N/N=C1\C(=O)N(Cc3ccccc3)c3ccc(C)cc31)C(=O)N2Cc1ccccc1	1911575236	LZCHQLPAGBIHOZ-WLCHJYNASA-N	556.626	4.805	50	1	KJGF	
CCOC(=O)CCc1cc2ccoc2c2c1O[C@H]1O[C@@]3(CSS[C@]4(CC[C@]5(CCC[C@@H]5O)C4)[C@@H](CC[C@H](C)CCC[C@@H]3O)NCCO2)[C@@]2(O)C[C@@H]3C=C[C@H](O)[C@H](CO)[C@@H]3[C@@]1(O)[C@@H]2O	2356563095	PTFOSNMEKYUVJK-OBRJVBSMSA-N	918.181	4.548	50	1	KJGF	
CNCC[C@]12O[C@@H]1CCC1=C[C@@H](NC(N)=C1)C1=C[C@H](Cn3cc4cc[nH]c4c3)NC(N)=C1CSS[C@H]1C=C[C@@]3(Cc4c(cc5oc(C)cc(=O)c5c4O)O[C@]3(C)C1)OC2=O	2356830004	JCVQEXPLUBMSMO-QHVLSEAFSA-N	852.052	4.783	50	1	KJGF	
CC(C)/C=C(\C#N)C(=O)N1CC(Cn2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1	224136134	PWLUHOLQXKEKBV-VXLYETTFSA-N	511.561	4.571	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@@H]2OCSSC[C@@H]1c1cc[nH]c1	2356863217	UQAVWXCPMLCAJC-RILTYEOLSA-N	859.976	4.658	50	1	KJGF	
CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)C=C(CO)[C@H](OO)[C@H]3[C@@H]1C2(C)C	96904338	LJMGPHPBWGVOEW-YGBGHXOCSA-N	654.797	4.955	50	1	KJGF	
N#C/C(=C(\c1ccc(F)cc1)N1CCOCC1)[C@]1(CCl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587574073	YQUCATMMPIDIOZ-XSFGMVAVSA-N	520.944	4.738	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1	587838692	DOBQLORMZFDYQL-SZNDQCEHSA-N	546.300	4.545	50	1	KJGF	
Cc1cccc2c1[C@@](CCl)([C@H](C#N)c1nnc3n1CCCCC3)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963863214	QRFRFJAIRKZQMJ-SEXOINJZSA-N	528.053	4.691	50	1	KJGF	
C[C@@H]1CC[C@H]2C[C@@H](OCc3cn(-c4ccnc5cc(Cl)ccc45)nn3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1857583770	ABVVXYOBRGJOEK-GPOVDIGVSA-N	512.994	4.948	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@@H](O)N[C@H](C)Cc2cccc(c2)C1	2356577878	VPDMYYNJXCYSSD-BIKQHWIPSA-N	690.966	4.861	50	1	KJGF	
CS(=O)(=O)N1CCN(CCCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1	138906053	PERGERYVSKCEFY-UHFFFAOYSA-N	560.757	4.517	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2	195156440	ZLUUPZXOPGORNG-MUXXWCANSA-N	784.394	4.916	50	1	KJGF	
COc1ccc(/C=N/NC(=O)Cc2ccc(Oc3ccnc4cc(OCCCN5CCOCC5)c(OC)cc34)c(F)c2)cc1	299820277	CZJIPNAZFHAYCU-HPNXWYHWSA-N	602.663	4.977	50	1	KJGF	
CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](Br)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](OC(C)=O)[C@]12C	2356748639	NSAASBVAQBFDQD-UYANTQQTSA-N	557.566	4.871	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)C[C@H](CO)C[C@H]2[C@@H]1CCN(CCCOC)[C@@H]2CC)C4	2356777958	IOFRUUJMIBOPOR-IYLJGTJWSA-N	927.101	4.701	50	1	KJGF	
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Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@]1(CCC[C@H]([C@@H]2CNC(=O)C24CCCCC4)C1)[C@H](OOC[C@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@H](O)[C@@H](O)[C@H](O)CO)C3	2356859526	SVSFDMSTULQFEL-IGUXJHLWSA-N	908.014	4.864	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]2(C)[C@@]1(OC(=O)c1ccoc1)C(=O)CO	1857533780	OFXRSNHEVGWGIR-LRKYTZNUSA-N	521.437	4.869	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc(ccn4)C4(CCCC4)[C@@H]4CC[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356296432	LYUPDMLLAGWRSY-CGDFNBDSSA-N	814.979	4.786	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@@]13C4=CCNC5=C4C(=C[C@H]12)C[C@@H](N5)SSC[C@@]12C(=O)c4c(cccc4C(=O)[C@@H]1C=C(Cc1cccc(CO)c1)C=C2O)O[C@H]1O[C@@]2(CO)CC[C@@H]3[C@@](O)([C@@H]1O)[C@H]2O	2356844449	NVDYLXWZZWWRGL-YEIYQYHNSA-N	935.130	4.892	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSS[C@H](CCCO)[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@H]2O[C@@]3(CO)CC[C@@H]1[C@@](O)([C@H]2O)[C@H]3O	2356856604	SBWRNKLZKQZQBB-ZAMZNGMISA-N	957.177	4.724	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@H]1O)Cc1ccc(Br)cc1)C(C)(C)C	84652262	CNEKPJRXLRHHDG-HEYNBNAKSA-N	735.720	4.924	50	1	KJGF	
CCCCOC(=O)CN(CCCn1c(=O)c(C)cn([C@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O)CC(=O)OCCCC	170071151	PXBIRKGRLFUOMW-PYLGCQOGSA-N	875.244	4.906	50	1	KJGF	
CCN(c1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1)S(C)(=O)=O	587369995	SKCAIBZEVSZGMF-UKILVPOCSA-N	503.979	4.810	50	1	KJGF	
COc1cc(N[C@H](C)CCCNC(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)c2ncccc2c1	1772615150	NDVUHZLJXNLUCJ-OAHLLOKOSA-N	504.513	4.879	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356310670	BVRWUSZFLOGZJD-SYWSZXAASA-N	712.894	4.947	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@@H]6CC[C@@](CO)(C[C@H]61)[C@@H]1[C@H](CCCO)C=C[C@H](C4=O)[C@@]512)CCNC(=N)N3	2356371325	JQLQDLMRSHPVKP-ZXAIPCIPSA-N	571.853	4.683	50	1	KJGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)N1	587838689	DOBQLORMZFDYQL-LHSJRXKWSA-N	546.300	4.545	50	1	KJGF	
N#CC1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@]12C(=O)N(Cc1cnnn1-c1cccc(C(F)(F)F)c1)c1ccccc12	1772602479	HUHWMPKBRATGHS-JGCGQSQUSA-N	631.578	4.884	50	1	KJGF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@]56C[C@@]7(C[C@@H]8COC[C@](CCCO)(CSSCO4)[C@@H]85)CC4(CCCC4)C[C@@H]7NN6)[C@H](O)[C@@H]3O)c2c1O	2356363760	PHSZUWUIONHFMJ-RYQNBMNRSA-N	873.100	4.832	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@@]2(C=O)OCSSC[C@@H]1c1cc[nH]c1	2356811663	BFVBXUYYOWWIEY-AXPMXTBISA-N	871.987	4.909	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@H]2OCSSC[C@H]1C1=CCN=C1	2356821306	FZHOZCVIHNZEOC-OIRVMJTBSA-N	817.959	4.683	50	1	KJGF	
Cc1c(O)c(NN)c2c(c1O)C(=O)[C@]1(Cl)C[C@H](Cl)C(C)(C)O[C@]1(C[C@H]1C(C)(C)[C@@H](Cl)CC[C@]1(C)O)C2=O	2356852650	QRVJERJYQRDSLY-XKDDTAIGSA-N	577.933	4.778	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1	587839510	HMPDSVGFTIEHGK-IVZQSRNASA-N	560.327	4.936	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CBr)c1ccccc1OC(F)(F)F	963138474	HWUGLKGSUKBDNV-ORAYPTAESA-N	537.354	4.927	50	1	KJGF	
O=C(NCCSSCCNC(=O)c1cc(-c2ccc(O)c(Br)c2)[nH]n1)c1cc(-c2ccc(O)c(Br)c2)[nH]n1	1857599171	CFJXFDRZXMULEW-UHFFFAOYSA-N	682.420	4.944	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@@H]([C@](C)(O)C1CCCC1)C3	2356494553	HOSFYZCHIRBQRB-CPAGMSMTSA-N	729.823	4.583	50	1	KJGF	
C=C(/C=C/C=C(/COC[C@H](O)CO)[C@]12CC[C@]3(CCCO)/C(=C(/C)C=O)CC[C@@](C)(O)[C@@]3(CC1)[C@@H]2O)CCC=C(C)C	103574704	MRCGJLIWTBKXCB-ZWEUIRJFSA-N	586.810	4.882	50	1	KJGF	biogenic,in-vitro
COC(=O)c1ccccc1NC(=O)N[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C	195006017	ZGMMSIRMNVQKBV-JTNFPWQOSA-N	657.935	4.631	50	1	KJGF	
COc1ccc([C@@H](c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)N(CCCl)CCCl)cc1	473083220	NIMFWJCYDLVNST-QHCPKHFHSA-N	500.378	4.751	50	1	KJGF	
N#C/C(=C\c1ccccc1OS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1nnc(Cc2ccccc2)s1	1911585197	QPNUPIPIKMYLJU-XDJHFCHBSA-N	520.567	4.581	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSSCc3cc(O)c(OC4CCCC4)cc3CC[C@H](OCO)C[C@H]2O)cc(OC)c1O	2356356611	MKRJKGNHTIYIIU-HPUZDQILSA-N	610.791	4.570	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@@H]6CC[C@@H](C[C@H]61)[C@@H](CCCO)[C@]52CC4=O)CCNC(=N)N3	2356358950	AIWCHFLKKZMMOD-LBMKWLEMSA-N	503.778	4.909	50	1	KJGF	
COC(=O)C1=C[C@@]23C=C[C@H]4CC[C@@H]2CC=C[C@@H]([C@@H]1CC(=O)O)[C@@H]3O[C@@]12O[C@@]3(CO4)[C@@]4(C=C[C@@]5(O)[C@@]1(O)CCC1=c6cc([C@H](C)C7CCCCC7)[nH]c6=C(C[C@@H](CO)CSSC4)O[C@]153)C[C@@H]2O	2356739611	NVUJDTBZYJDIBO-DLAWJSCHSA-N	946.194	4.679	50	1	KJGF	
CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)N1CCOCC1	224228798	NZIQNLGMMJGSQU-OEZHIIBRSA-N	610.694	4.559	50	1	KJGF	
C[C@@H]1CC[C@]2(C(=O)OCC(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	1857774632	QJNPTWCXBDMTDU-GCZDURLVSA-N	707.865	4.873	50	1	KJGF	
N#CC1=C(N)OC2=C(OC(CO)=C[C@@]23N[C@H](C(=O)O)Cc2ccc(Oc4ccc(O)cc4)cc23)[C@H]1c1cccc2ccccc12	962929132	RQLOOTQCIBLWGH-BQXSUFNCSA-N	601.615	4.758	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)C[C@@H]1C=C(CNCC)CCC1	2356463585	FHLBXWWQCSUHQN-ZQROTCMUSA-N	622.891	4.561	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)c(=O)n(CC(=O)OCc2ccccc2)c1=O	170171193	DSMZZXLAGCGJQG-REEOSCTQSA-N	634.919	4.732	50	1	KJGF	
COc1ccc([C@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1OC	587674086	SPFIBULTSBCUOT-YBTHPKLGSA-N	503.206	4.787	50	1	KJGF	
CC1=C(C#N)[C@H](c2ccccc2C(F)(F)F)/C(=C(\O)OCCN2CCOCC2)C(C[S@@](=O)c2ccccc2)=N1	43260462	PZOBDWCMBJHOOY-YSZBKYJISA-N	559.610	4.967	50	1	KJGF	
CN1C(=O)CCc2cc([C@]3(CBr)c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)ccc21	962628470	AZWDRYXNVPBOGH-ABYGYWHVSA-N	516.483	4.981	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4C[C@H]5CC[C@@H](NCCSSCC6(CCCCC6)NC(=N)N[C@@H]2C=CC[C@H]3O)[C@@]2(C5)C[C@@H](CCN2)Oc2cc(c(C(O)O)cc2O)C[C@@H]41	2356371778	PYKOMPKZJVDHCT-IXTMQNSJSA-N	882.203	4.549	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSS[C@H](CCCO)[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@H]2O[C@@]3(CO)C=C[C@@H]1[C@@](O)([C@@H]2O)[C@H]3O	2356810846	BCBAQDDZGTVMEF-QLFJCBINSA-N	955.161	4.500	50	1	KJGF	
Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@]1(CC=C[C@H]([C@@H]2CNC(=O)C24CCCCC4)C1)[C@H](OOC[C@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@H](O)[C@@H](O)[C@@H](O)CO)C3	2356831881	JSNXEAWJVVCIOC-AGQIAYOESA-N	905.998	4.640	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)[C@H](CO)C=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)CC3=C(C=C(N)NC3)[C@@H]2[C@@]12Cc1cc3cc(C4(CCO)CCCCC4)c(=O)oc3cc1O2	2356872282	YRBBVKXMNSDNDU-GCQKSATGSA-N	955.209	4.642	50	1	KJGF	
CCCCCCCCCCCCS(=O)(=O)NNC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC	44352167	PCUZNOWAYFCVHZ-IRPSRAIASA-N	619.873	4.865	50	1	KJGF	
COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C/C#N)OC)[C@H](O)C3(C)C)co1)N(C)C	169687725	FRXOVDDVHJLWBQ-YWOOSQCLSA-N	929.206	4.572	50	1	KJGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(S(=O)(=O)N(CC)CC)cc1)CC2=O	587487157	NCZJJCXUFJKFKM-HSZRJFAPSA-N	510.450	4.631	50	1	KJGF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(NC(=O)CCl)c2c1	587618794	VKTKYYQIARSWEW-UHFFFAOYSA-N	514.947	4.730	50	1	KJGF	
CC[C@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NNC(=O)/C=C/c3ccccc3F)[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]2OC(=O)O[C@]21C	1857743283	DZDPKDXCXSKAIF-RISMISGXSA-N	981.166	4.701	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=C4C=C(NCSSC[C@@]56C(=O)c7c(cccc7C(=O)[C@@H]5C=C(Cc5cccc(CO)c5)C=C6O)O[C@H]5O[C@@]6(CO)C=C[C@H]([C@@]41C2)[C@@](O)([C@H]5O)[C@H]6O)NC3	2356856365	RZZQCXLMUGQTCW-GCLYSBTHSA-N	923.119	4.749	50	1	KJGF	
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN3CCC[C@@H](CCl)C3)ccc(NCCN3CCC[C@@H](CCl)C3)c21	149755836	CRZUFJDCSXUOTP-PMACEKPBSA-N	589.564	4.599	50	1	KJGF	
COC(=O)N[C@H]1[C@H](C)O[C@@H](O[C@H]2CC=C(C)[C@@H]3C=C[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]4[C@]3(C)C(O)=C3C(=O)O[C@]4(CC(C=O)=C[C@H](OC(C)=O)[C@H]4C=C2C)C3=O)C[C@@]1(C)[N+](=O)[O-]	253691500	UOIOMGXOFWIIRU-YVBKSSGISA-N	824.921	4.778	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCC1(O)CCCCC1)SSCNc1cc(ccn1)CC[C@]1(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]1O	2356301484	WMIIKWNRVCYBJD-RFPBVOQZSA-N	861.048	4.970	50	1	KJGF	
C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@H]3C[C@H]4C(C)(C)O[C@@](CC=C(C)C=O)(C3=O)[C@@]14O2	2356643762	FAGBSUBPJIOUSP-JYGFWEFUSA-N	562.659	4.628	50	1	KJGF	
CCCC=C1OC(=O)C2=C1CC[C@@H]1[C@H]3CC[C@@]4(C5=CC[C@H](C)[C@H](NC[C@H](C)O)SSCNC6=CC(=CCN6)[C@@H](CN6C(=O)C=CC6=O)C3=C4C(=O)O5)[C@H]21	2356853702	RIPLORCEOFNLMC-VJMQEEJKSA-N	760.979	4.874	50	1	KJGF	
CCOC(=O)[C@]1(C(=O)CBr)[C@@H](Cl)C(=O)N1N(c1c(O)ccc2c(P(Cl)Cl)pc(-c3ccccc3)n12)[N+](=O)[O-]	49765567	BCGBBBROOVRFLZ-BTYIYWSLSA-N	684.591	4.935	50	1	KJGF	
COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3ccc(C(=O)NCCN(C)C)cc43)[nH]c2c(OC)c1OC	53312692	ANMNEGCPBPTGMK-GOSISDBHSA-N	610.067	4.529	50	1	KJGF	
COC(=O)[C@H](CSSC[C@H](NCCC(=O)c1ccc(Cl)s1)C(=O)OC)NCCC(=O)c1ccc(Cl)s1	66263150	IFOPMAKRULKQSE-KBPBESRZSA-N	613.632	4.606	50	1	KJGF	
COC(=O)[C@@H]1CS[C@H]([C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)N1	238780905	YWEGZWCSYLPCGN-PXTPFGJHSA-N	556.035	4.702	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3c[nH]c(=N)cc3[C@H]2[C@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356293837	QGEXEVVTIJIPQY-JPWKQDRHSA-N	746.952	4.565	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4C[C@H]5CC[C@@H](NCCSSCC6(CCCCC6)NC(=N)N[C@@H]2C=CC[C@@H]3O)[C@@]2(C5)C[C@@H](CCN2)Oc2cc(c(C(O)O)cc2O)C[C@@H]41	2356371777	PYKOMPKZJVDHCT-DBHWUVLLSA-N	882.203	4.549	50	1	KJGF	
CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@@H](C)C(C)C)CSSC[C@@H](C(=O)N/C=C/c2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC1=O	1857634113	LJUUARLENTUMJM-AQRRMFLOSA-N	874.228	4.554	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(C)O)[C@@H](CC=C(C)C)NCC	2356374371	UTFUNHJMLQHVII-WQBKNUDPSA-N	529.762	4.558	50	1	KJGF	
COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCN/C=C3/C(=O)C[C@H](Cl)C3=O)cc1Br)[C@H]2O	238774825	YNMCLVMISHJRBL-CYDDBJJISA-N	875.587	4.615	50	1	KJGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587499571	VUYXMXAEAKYJPV-SSEXGKCCSA-N	545.039	4.714	50	1	KJGF	
CCN1CCN(Cc2csc(-c3ccc4c(c3)c(C(=O)N/N=C/c3ccc(F)cc3)cn4CC)n2)CC1	1911576495	KMVMSWZYEGRQOA-OKCVXOCRSA-N	518.662	4.825	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNC1=CC(=CCN1)[C@]1(CCC2(CCCC2)C1)C[C@]1(O)[C@H](O)[C@H](O3)O[C@@H](CO)[C@H]1O	2356832362	IAOTVMDUWJUZOK-WWULRHBHSA-N	903.129	4.909	50	1	KJGF	
CCc1ccccc1C=CC[C@H](C)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@]2(C=O)OCSSC[C@@H]1C1=CCN=C1	2356862756	UNEDSHZZCUNIEF-AGHPXILWSA-N	874.023	4.815	50	1	KJGF	
O=C1c2cc(OS(=O)(=O)c3ccccc3)ccc2-c2c1c1ccc([N+](=O)[O-])cc1c(=O)n2CCCBr	28711225	FAAVOWUEKWLSAH-UHFFFAOYSA-N	569.389	4.674	50	1	KJGF	
CCCN(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1C(=O)[C@H]3CC[C@H](C3)C1=O)C(C)(C)C)C(C)(C)C)C2(C)C)C(=O)N[C@H](C)c1ccccc1	96900240	AXCLZXIULQFLJM-OTSPUBKNSA-N	735.971	4.597	50	1	KJGF	
CC(C)(CNC(=O)/C(C#N)=C/C1CC1)Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21	149447451	HFGCWLQDFUJXGS-KGENOOAVSA-N	507.598	4.870	50	1	KJGF	
C/C1=C\[C@@H](OC(=O)C2CCCCC2)C(=O)/C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O	169295011	DDZYKANHDHWHFK-LQWLXJDUSA-N	620.815	4.508	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CNC[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@@]2(C=O)OCSSC[C@@H]1C1=CCN=C1	2356854143	RLXFJNFULVMJHU-BEZOKSBDSA-N	829.970	4.934	50	1	KJGF	
COc1cc(/C=N/NC(=O)C[C@@H]2CSC(N3N=C(c4ccccc4)C[C@@H]3c3c(F)cccc3F)=N2)ccc1O	98082883	LZYANADLCNZFJG-RUZAOQLLSA-N	549.603	4.842	50	1	KJGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CBr)c1ccc(S(=O)(=O)N2CCCCC2)cc1	587606338	HCAQOKCMKYYJTM-ZEQKJWHPSA-N	558.450	4.819	50	1	KJGF	
COc1ccccc1C(=O)[C@@H](Br)[C@@]1(c2ccccc2OC)c2ccsc2CCN1C(N)=O	962697191	FQBFGTFNCVVZID-ISKFKSNPSA-N	515.429	4.592	50	1	KJGF	
CN1C(=O)CCc2cc([C@]3(CCl)c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)ccc21	963414096	IPMYQYHLTIMUBO-SETSBSEESA-N	528.008	4.711	50	1	KJGF	
CC/C=C/C[C@H](Br)[C@H](C[C@H]1O[C@@H](OC=C=CBr)C[C@H]1OC(C)=O)OC(C)=O	140388704	AIFQKRQNEPGCPM-IRRDIHOGSA-N	510.219	4.513	50	1	KJGF	
COc1ccccc1[C@@H](c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O)N(CCCl)CCCl	473081792	DODWVTHBBCPNEQ-QHCPKHFHSA-N	500.378	4.751	50	1	KJGF	
N=C(CCl)NCCCNc1c2c(c(NCCNC(=N)CCl)c3ccsc13)C(=O)c1ccccc1C2=O	473121175	GANBEBCWOZTTJH-UHFFFAOYSA-N	545.496	4.502	50	1	KJGF	
Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@](C)(C1CCCCC1)[C@H](OOC[C@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@H](O)[C@H](O)[C@@H](O)CO)C3	2356830446	JIKIRKQOTYQHMF-QUCBGZOFSA-N	784.859	4.577	50	1	KJGF	
COc1cc2c3c(c1)O[C@@](CCl)([C@@]1(O)[C@@H](C)C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]41C)[C@@H](C2)C3=O	587424916	XUVOHBZMXCTAFR-XNJLVLKQSA-N	571.085	4.768	50	1	KJGF	
Cc1cc([C@]2(CBr)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)ccc1Br	962970996	RZEFSGDJMKYQOS-KDOFPFPSSA-N	509.572	4.927	50	1	KJGF	
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C)[C@]1(CCl)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1	963089760	RBPAFGHAEZHIRH-VOSVUPDJSA-N	864.440	4.882	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CBr)c1ccccc1OC(F)(F)F	963138467	HWUGLKGSUKBDNV-BFUOFWGJSA-N	537.354	4.927	50	1	KJGF	
COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccc(CC(=O)NCB(O)O)cc5[nH]4)cc3F)cc2)cc1Br	1857549585	RTFREEXJQWGFRE-UHFFFAOYSA-N	660.309	4.675	50	1	KJGF	
CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@H](OC(=O)[C@]23CCCC[C@@H]2CCC(=O)N3)C2(Cc3ccc(O)c4c3C[C@@H](CCO)CO4)CCNCC2)OC(C)=O)CC[C@@H]1O	2356779191	NXOGJQCEKHWTPE-HQTNJINGSA-N	864.181	4.582	50	1	KJGF	
CCOC(=O)C(=O)[C@@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCC[C@H]1CCSS1	28529412	GIFBAFURCARVOB-BDTNDASRSA-N	601.629	4.854	50	1	KJGF	
Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(Cc2ccccc2)c1=O	170070950	GDUDOYNDZCGTDX-QIOPUJGTSA-N	679.985	4.575	50	1	KJGF	
COC[C@H]([C@@H](O)[C@@H](O)C(=O)NCC[C@@H](C)c1nc(/C=C/C[C@H]2O[C@@]3(C[C@H](O)[C@H]2C)O[C@@H]([C@@H](C[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@@H](O)C3(C)C)co1)N(C)C	255209843	FRXOVDDVHJLWBQ-LIKMAGLISA-N	929.206	4.572	50	1	KJGF	
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)[C@@]1(CCl)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1	963089758	RBPAFGHAEZHIRH-SFGAJREZSA-N	864.440	4.882	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](CCC(=O)O)(C(C#N)=C2N(C)c3ccccc3N2C)N1C(C)=O	963327905	BFRKXVLAZAAOHQ-ZDIURBJGSA-N	838.896	4.871	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@@]2(O)CCNC)CCC=C(C)C	2356359032	BPEAZDVOAZOACJ-DXZOKFKESA-N	583.810	4.556	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)[C@H]2C=C[C@@H]3CN(CCCOC)CC[C@]31CC[C@@H]2CCO)C4	2356359530	MWDRQPHQJVXUEG-XXSCBFOSSA-N	951.123	4.869	50	1	KJGF	
C[N+](C)(C)CC(=O)N/N=C(/CC(=O)C[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1)C(=O)Nc1cccc(Cl)c1	102972163	YRJZYPXPYLNZLK-SANMLTNESA-O	590.100	4.952	50	1	KJGF	
COCCN1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1	223572855	NIYAGZIDNIWGFF-KTTQDFBCSA-N	667.790	4.663	50	1	KJGF	
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(OC(=O)c1ccoc1)C(=O)CCl	253634468	NWYQZMMKNLPECF-IEQYDRQFSA-N	504.982	4.600	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4C[C@H]5C#C[C@@H](CNC[C@@]6(C5)C[C@@H](CCN6)Oc5cc(c(C(O)O)cc5O)C[C@@H]41)SSC[C@]1(C[C@H]4C=C[C@@H]5CCC[C@@]5(C4)C1)NC(=N)N[C@H]2C=CC[C@H]3O	2356368314	JSWMARWJENCUKD-UYIPNVOPSA-N	956.285	4.965	50	1	KJGF	
CO[C@H]([C@H](O)CC(=O)[C@H](C)[C@H](O)CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H](O)[C@H](C)[C@H](CC[C@H](C)C(C)=O)O2)[C@H](OC(=O)CCC1=C(C)C(=O)OC1=O)C(C)C	2356635832	LXLWLNOOTVYECO-WITKKPPJSA-N	766.966	4.785	50	1	KJGF	
Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)c(=O)n(CC(=O)OCc2ccccc2)c1=O	170171188	DSMZZXLAGCGJQG-SWGMPICKSA-N	634.919	4.732	50	1	KJGF	
[C-]#[N+]/C(=C\C(C)(C)N1CCN(C)CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1	261083581	CCNPBGMGMDSPQW-XWHYSSBWSA-N	623.737	5.000	50	1	KJGF	
CC(=O)N(CC1CCCCC1)C[C@@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1C(=O)NCCSSCCN(C)C	618017217	JJVYXRAKMNBQIR-PKTZIBPZSA-N	633.708	4.875	50	1	KJGF	
CC[C@@H]1CCC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2CC2=CN[C@H](N)C(=C2)[C@@H](Cn2ccnc2)SSC1	2356869156	XITWRNXFBKZJHC-KMBRMNQNSA-N	568.765	4.650	50	1	KJGF	
NC(=O)[C@H](Cc1c[nH]c2ccccc12)N(N)C(=O)[C@H](CCCc1ccccc1)C[P@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)CNc1ccccc1	26576255	BVONHINTCXADCU-XMRWXQGQSA-N	708.800	4.973	50	1	KJGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1cc(Br)c(N)c(Br)c1)[C@@H](C2)C3=O	587414763	OFRHSGCVIHRXGM-VOJFVSQTSA-N	532.026	4.840	50	1	KJGF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](CBr)(c1cccnc1C)N2C(=O)OC(C)(C)C	962709393	NDQARJLFMMPYJU-RPBOFIJWSA-N	519.411	4.819	50	1	KJGF	
CN(C)C(=O)c1cc2c[nH]c(=Nc3ccc(N4CCN(C(=O)CCCCCCCN=C=S)CC4)cn3)nc2n1C1CCCC1	1857550961	WSGGRCJOQXJTKV-UHFFFAOYSA-N	617.824	4.901	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@@H]([C@@](O)(CCCCO)C1CCN(CCCOC)CC1)C3	2356483354	ZEKKXRDSWABVMG-ZWUOXBRVSA-N	830.972	4.532	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@@H]43	2356809283	APHUPWKQVDHKJW-SYWSZXAASA-N	716.926	4.744	50	1	KJGF	
CC[C@@H]1Cc2cc(O)c(O[C@@H]3C[C@H](Cc4ccc[nH]4)C4=CCNC(N)=C4CSSC[C@H](CO)[C@@H]3O)cc2[C@@H]2C[C@H](O)[C@H]3[C@@H](O)[C@H]4CC[C@](CCO)(C#C[C@@H]3C=C12)C[C@@H](O)C4	2356816769	DEUCNLUNMCNNNX-BBLVSRKGSA-N	862.168	4.668	50	1	KJGF	
CC[C@@H]1CCC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2CC2=CN[C@@H](N)C(=C2)[C@H](Cn2ccnc2)SSC1	2356869157	XITWRNXFBKZJHC-NFXMZALSSA-N	568.765	4.650	50	1	KJGF	
COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(Br)cc2)CC1	1857541263	UVHCYAYELJOQKF-UHFFFAOYSA-N	552.517	4.891	50	1	KJGF	
COc1cc2nccc(Oc3ccc(NC(=O)N/N=C/c4cn(-c5ccccc5)nn4)cc3)c2cc1OC	1857613567	PYJXFPWFKRBXTM-MUFRIFMGSA-N	509.526	4.781	50	1	KJGF	
CC[C@@H]1C[C@H](NC[C@H](C)O)C[C@]12CC[C@H](Oc1cc3c(cc1O)[C@H](CCO)SSC[C@H](O)[C@H](Cc1cc(OC)c(O)c(OCO)c1)[C@H](O)C[C@H](OCO)CC3)C2	2356698920	UXPFELRKTGGOCZ-PAHWNZMNSA-N	826.084	4.569	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC(=CCN4)[C@]4(CCC5(CCCC5)C4)[C@@H]4C=C[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356824123	GSMIIBAWJNIJAS-UTIJRACUSA-N	869.071	4.934	50	1	KJGF	
O=C(CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)NCC(=O)OCc5ccccc5)cnc34)cccc2c1)NCC(=O)OCc1ccccc1	207062583	ZDPCBPHQTOFVFY-UHFFFAOYSA-N	816.918	4.761	50	1	KJGF	
CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(CCCCCCl)c1ccc(F)c(F)c1	961956075	XWLXMQZHXZRTHB-LYVYPOQBSA-N	598.090	4.699	50	1	KJGF	
Cc1cccc2c1[C@](CBr)(c1ccc(S(C)(=O)=O)cc1F)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963855797	UEJGOVCMACCNPS-NSYGIPOTSA-N	570.477	4.813	50	1	KJGF	
O=C(CCCC(=O)N1C[C@H](CCl)c2ccc([N+](=O)[O-])cc21)N1C[C@H](CCl)c2ccc([N+](=O)[O-])cc21	1651283	YKDRKLIJZUTAAQ-GJZGRUSLSA-N	521.357	4.712	50	1	KJGF	
COc1ccc(C(=O)N(N(SN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])C(=O)c2ccccc2)C(C)(C)C)cc1	103209077	APPNJENDJRFKCY-QVTSOHHYSA-N	612.112	4.970	50	1	KJGF	
C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)CCC1=C(C)C(=O)OC1=O)CC	238765491	JRPPQSKIGUCXKH-WVHASMMUSA-N	590.754	4.976	50	1	KJGF	
CCOP(=O)(OCC)[C@@H](NNC(=O)CSc1nnc(-c2ccncc2)o1)c1ccc(Br)cc1	1857576348	XXRYEMPWTNAGMS-LJQANCHMSA-N	556.379	4.572	50	1	KJGF	
O=C(Nc1cccnc1Cl)c1cc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)CCl)cc(C(F)(F)F)c1	1857768426	GNBALNYHHYGRHX-UHFFFAOYSA-N	565.335	4.874	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@@H](CO)CCCO)c(=O)oc5cc1O2)[C@H]43	2356299579	FAAZBLFEZRXXSX-DSUIBPHFSA-N	859.080	4.520	50	1	KJGF	
C[C@]1(O)CCC[C@@H]2c3c(c4c5oc(c(Cc6ccc(NO)cc6)c(=O)c5c3OC3CCCC3)[C@H](O)C[C@@](CO)(NC(=N)N)CSSC4)O[C@H]21	2356445049	SHDKRUHSWVWYEY-WQGOEKQPSA-N	712.891	4.818	50	1	KJGF	
Cc1cc(N2CCC[C@@H](Br)C2=O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890883	FNURXAPNWHTFMZ-HXUWFJFHSA-N	508.243	4.903	50	1	KJGF	
COc1ccccc1/C=N/NC(=O)c1cn(C2CC2)c2cc(N/N=C/c3ccccc3OC)c(F)cc2c1=O	1911578583	PHNSEUFUNLOBTM-IHXWQEJPSA-N	527.556	4.703	50	1	KJGF	
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@]4(CC[C@H](C)[C@@H]5CCOC[C@]5(CCO)CSSCO4)[C@H](O)[C@@H]3O)cc(C(=O)O)cc2c1O	2356355166	DQEXUYQHODRFQV-ZWNIEPTOSA-N	802.961	4.820	50	1	KJGF	
O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@](CBr)(c2cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c2)N1	963687573	OEBZCTZCOICDOC-ISJBWFOZSA-N	717.289	4.926	50	1	KJGF	
COC(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)C[C@@H]3CCl	49695538	RDHFVPXFTWSRDZ-SFHVURJKSA-N	550.999	4.939	50	1	KJGF	
CC(C)(C)[Si](C)(C)OCCCC[C@@H]1C[C@@]2(S(=O)(=O)C3=CC=C=C=C3)ON1C[C@@H]2S(=O)(=O)c1ccccc1	195426736	XZHHZKLYFMZKBE-PWMMPXSUSA-N	563.814	4.916	50	1	KJGF	
CCOc1ccc(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)C(=O)[C@H](C)C[C@]3(C)O)O[C@@H](C)C[C@@H]2N(C)C)n1-c1ccnc(CCl)n1	587940496	PCQQKPJKEHBGDO-LYYBRJMKSA-N	969.611	4.591	50	1	KJGF	
CC(=O)c1c(C)cc2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@]56C[C@@]7(C[C@@H]8COC[C@](CCCO)(CSSCO4)[C@@H]85)CC4(CCCC4)C[C@@H]7NN6)[C@@H](O)[C@@H]3O)c2c1O	2356363759	PHSZUWUIONHFMJ-JKSDPPQQSA-N	873.100	4.832	50	1	KJGF	
CCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@@H]1C[C@]2(C=C(Br)C(=O)[C@H](Br)[C@H]2O)O[C@@H]1OC	2356604597	ARGVSNGVHWLCCB-RQERMENOSA-N	577.354	4.698	50	1	KJGF	
C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C)OO	2356606111	DEGGBVXNRVBSRR-FNBPZSSFSA-N	508.740	4.940	50	1	KJGF	
C[C@H](Oc1ccc([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1)C(=O)NN	587330442	BQWOAMRYMNYUDG-HUHDNHSTSA-N	512.537	4.591	50	1	KJGF	
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C)[C@@]1(CCl)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1	963089754	RBPAFGHAEZHIRH-QQIVYLSSSA-N	864.440	4.882	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](CCl)(c2ccco2)N1C(C)=O	963317449	QJLHEDDWZTWHSV-KWHBQZNLSA-N	698.150	4.565	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@@]1(O)[C@H]2CCN(CCCOC)C[C@@H]2C[C@@H](CCCO)[C@H]1CCCO)C4	2356369630	SKKYVODOTBDSFF-MUBRPAEDSA-N	985.181	4.701	50	1	KJGF	
CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@@]2(CSSCNc2cc(ccn2)[C@]2(CCC3(CCCC3)C2)C[C@]2(O)[C@H](O)[C@H](O4)O[C@H](CO)[C@H]2O)C(O)=C1	2356741652	GGJRUOPQENRKFV-GISGXGCJSA-N	736.909	4.851	50	1	KJGF	
COc1ccc([C@]2(CBr)c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)cn1	963915697	OQSNSUADYFIDCU-XMMPIXPASA-N	543.853	4.871	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@H]([C@]2(O)CC=C[C@@H]4CN(CCCOC)CC[C@@H]42)O3)O1	2356390697	ISUDLTNSSZBLCN-JUMQPIRGSA-N	897.031	4.549	50	1	KJGF	
CO[C@@H]1C[C@H](Cl)[C@H]2C[C@H](C=C=CBr)O[C@H](C)[C@@H](Br)[C@@H](C[C@H]1Br)O2	2356791855	JBCZLUISYLBRQQ-MELBPEENSA-N	537.514	4.925	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@@H]3CNC(=O)C3)C=C[C@@H]1CNC1CCCCC1)O2	2356823298	GKZLIQWKQIKIRC-RVPJTGQZSA-N	977.121	4.790	50	1	KJGF	
C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2c2nc3c(O)nc(O)nc3[nH]2)CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C1	587190709	NTUNZGNESIYZAU-TXJNDQRYSA-N	595.741	4.796	50	1	KJGF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](CBr)(c1cccnc1C)N2C(=O)OC(C)(C)C	962709388	NDQARJLFMMPYJU-JWQCQUIFSA-N	519.411	4.819	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)[C@H]1CCN(CCCOC)[C@H](CC)C1)C3	2356351030	OIRXHEKOEVOYMF-GVFXMEFISA-N	844.999	4.920	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O	170171217	GJLXPBUYTOEBFF-QVNYUQLASA-N	634.919	4.732	50	1	KJGF	
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(OC(=O)c1ccco1)C(=O)CCl	253975207	MCMFCFJBMGDFKH-SKNVEAJWSA-N	504.982	4.600	50	1	KJGF	
COc1ccc2c(c1OC)[C@]1(C(C#N)=C(N)NC13CCCCC3)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2	962678047	OSVOCSNPRSZLGB-MHZLTWQESA-N	526.559	4.616	50	1	KJGF	
COc1cc(C(=O)NN/C(C)=C2/C(=O)c3ccccc3[C@@]23c2c(ccc(OC)c2OC)CCN3C(=O)c2ccccc2N)cc(OC)c1OC	963160582	RYQVUIPBEPZIIF-ZTVYINIYSA-N	678.742	4.659	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc(c3c4c1OCNCCC#C[C@@H]1NC(=N)N[C@H](C(C)C)CSSC[C@@H]1[C@@H](CO4)C3)CC[C@H](O)CC(=O)CC2	2356707180	JGQJMOTYCGRTAM-NFKHIARYSA-N	746.996	4.596	50	1	KJGF	
C[C@@H]1Cc2c3c(c(Cl)c(O)c2C(=O)O1)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)C(=O)[C@H](Cl)[C@H](Cl)[C@@]2(C)[C@H]1C3	2356797230	NRHSHMGYZPIQPR-RMHPOXCESA-N	531.860	4.668	50	1	KJGF	
Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(COc2ccc(B(O)O)cc2)nn1C	1857635039	NBAFNTUPZRZFCQ-UHFFFAOYSA-N	589.457	4.999	50	1	KJGF	
O=C(NNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccc(F)cc2)s1)c1ccc(Cl)cc1	1857773961	VMOWCLGYDRRJTO-QFIPXVFZSA-N	538.000	4.716	50	1	KJGF	
CO[C@@H]1C[C@H](Cl)[C@H]2C[C@H](C=C=CBr)O[C@H](C)[C@@H](Br)[C@@H](C[C@@H]1Br)O2	2356791854	JBCZLUISYLBRQQ-KEFWCQPWSA-N	537.514	4.925	50	1	KJGF	
CNCC[C@@H]1C=CC(=CC[C@H](C)[C@@H]2CNC[C@]3(O)[C@H](Oc4ccc5c(c4)O[C@H](C(N)=O)C(=C4C=CC(O)=C[CH-]4)C5=O)O[C@H](C(=O)O)[C@H](O)[C@@H]3OCSSC[C@H]2C2=CCN=C2)c2ccccc21	2356812956	CBMZVYUYVFLQPT-DMEDWPOUSA-N	940.130	4.852	50	1	KJGF	
CS(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1	64664315	JCYOTGCARHLRLS-OCBJUFRSSA-N	558.640	4.602	50	1	KJGF	
CCCCCC[C@@H]1Cc2cc(O)c3c(C)c2[C@H](O1)[C@H]1[C@@H](OC)/C=C(/CO)[C@H]2CC(C)(C)[C@]2(O)[C@@H](O)C[C@]1(C)OOC3=O	142786426	MFHAAVYSAAPBIZ-IJQSQSFNSA-N	588.738	4.606	50	1	KJGF	
CCOc1ccc([C@]2(c3c(NC(=O)CCl)sc4c3CC[C@H](C)C4)Oc3cc(O[C@@H]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	587318738	KANQYMKIQLACIL-NKOIMKAQSA-N	808.302	4.602	50	1	KJGF	
COc1ccc([C@H](c2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)N(CCCl)CCCl)cc1	473083219	NIMFWJCYDLVNST-HSZRJFAPSA-N	500.378	4.751	50	1	KJGF	
O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](CBr)(c2ccc(-c4sccc4Br)cc2)[C@H]1[C@@H](c1ccc(O)cc1)O3	587318260	PPGSLJCVTRWDDP-SRDYPNRQSA-N	776.452	4.677	50	1	KJGF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](CBr)(c1ccc(OC)nc1)N2C(=O)OC(C)(C)C	962713478	MUUFFILBMZNRNV-RPBOFIJWSA-N	535.410	4.519	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)[C@H]3CCc4c(nnn4CCc4c[nH]c5ccccc45)C3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1772637270	KFPSNANXHBCWFT-MYLRSCRBSA-N	576.694	4.858	50	1	KJGF	
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1cccc(CCl)c1)CC2	34314540	JUNSKRNSRAOFRX-NRFANRHFSA-N	509.986	4.904	50	1	KJGF	
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(OC(=O)c1ccco1)C(=O)CCl	58618034	MCMFCFJBMGDFKH-NSXGOKPNSA-N	504.982	4.600	50	1	KJGF	
CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(/C=C/C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)cc2)c(O)c1	473136282	PEPDOIYVMUOCIJ-LTHKXTCCSA-N	616.700	4.751	50	1	KJGF	
Cc1ccc(S(=O)(=O)C[C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587360689	PAKAINOEMJDUGC-LADGPHEKSA-N	519.388	4.806	50	1	KJGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCC3)cc2)[C@@H]1c1ccc(F)cc1	587369210	FJXZPDPOUPKYMU-RSXGOPAZSA-N	560.441	4.965	50	1	KJGF	
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@]31N[C@@H](C)Cc2cc(Br)c(F)cc21)C4(C)C	587849386	LBSBTLDVFWROFS-UFKDSFDTSA-N	560.504	4.555	50	1	KJGF	
C[C@H](CSSCCN(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1csc2ccc(Cl)cc12	618017309	IZGSPTRLRDEXBD-BEFAXECRSA-N	500.155	4.741	50	1	KJGF	
CCOC(=O)CCc1cc2ccoc2c2c1O[C@H]1O[C@@]3(CSSC4(CCCCC4)[C@@H](CC[C@H](C)CCC[C@@H]3O)NCCO2)[C@@]2(O)C[C@@H]3C=C[C@H](O)[C@H](CO)[C@@H]3[C@@]1(O)[C@@H]2O	2356359371	JMLMCQHDJHLBTQ-NPAFGNNLSA-N	862.117	4.797	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)CN[C@@](CCNC)(CCOC)Cc2cccc(c2)C1	2356373461	ATIGDZQOHYAMCU-MSZBSPDXSA-N	874.217	4.939	50	1	KJGF	
COC(=O)[C@]1(C)[C@@H](O)C[C@H](O)[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@H](CC=CC(C)(C)OO)C(=O)O)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356655831	MDZACYBINFCJBT-ZNTJTVBNSA-N	548.717	4.826	50	1	KJGF	
COc1cc(N[C@@H](C)CCCNC(=O)NNC(=O)Nc2cccc(Br)c2)c2ncccc2c1	1857775365	VNUUANIFCMMULW-HNNXBMFYSA-N	515.412	4.622	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCN[C]4C=C5C(=CN4)CC[C@@H]4CCC[C@@]54[C@@H]4CC[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356849481	MTKREBYSQWCZKY-WAMVFXAHSA-N	842.025	4.540	50	1	KJGF	
COc1ccc(/C(=N/NC(=O)NNC(=O)NCCC[C@H](C)Nc2cc(OC)cc3cccnc23)c2ccccc2)cc1	299832909	XKFBGYTWFFMFHI-LPCNKYMVSA-N	569.666	4.799	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@]1(C=C[C@H](CCO)[C@@H]2CC[C@@H]3CN(CCCOC)CC[C@H]3[C@@]21O)C4	2356353276	KYJQMXOVTQDADN-DVKKALJZSA-N	951.123	4.869	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@](CCNC)(CCOC)Cc2cccc(c2)C1	2356770847	JNRXTBNARMZGIF-XGRCZEEKSA-N	816.137	4.880	50	1	KJGF	
COC1=C(CO)C(=O)OC1=C1OC2=CC[C@@H]3CSSC[C@@H]4CCC[C@@H]4C[C@H](O)[C@@H]4C[C@H](Cc5ccccc5)C[C@H]([C@@H]2[C@H]1CO)N43	2356838708	MCHSLJXERDJUFG-OSNYWBEPSA-N	655.879	4.813	50	1	KJGF	
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@]31N[C@@H](C)Cc2ccc(F)c(Br)c21)C4(C)C	587848445	ILJSVRMMZMHUNV-DGVKIJJFSA-N	560.504	4.555	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc5c(cn4)CC[C@@H]4CCC[C@@]54[C@@H]4C=C[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356647007	XHFIGIVRAKCNSK-QONVQQOISA-N	839.001	4.734	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C1=C(C=O)CCC[C@@H]1C[C@@]2(O)CCNC)CCC=C(C)C	2356751598	UMDBVGPUJFGHBS-XMUFLMFFSA-N	555.800	4.950	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@](C)(CC[C@H]1CNC(=O)C13CCCCC3)O2	2356846803	OQPVEJPKIQRDNH-LULDGZBZSA-N	910.030	4.653	50	1	KJGF	
COc1cc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1	73158523	MBCMUUGTIHPKTP-BRJLIKDPSA-N	535.425	4.509	50	1	KJGF	
C=C(/C=C/C=C(/COCCO)[C@@H]1CC[C@@]2([C@@H](CCCO)/C(=C(/C)C=O)CC[C@@]2(C)O)[C@@H]1O)CC/C=C(\C)CNCC	85544569	HFXUMDAHYLJBMM-XGUWOOFJSA-N	573.815	4.576	50	1	KJGF	biogenic,in-vitro
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(CCCN2C(=O)c3ccccc3C2=O)N1	587672592	GMABMAOGRGVPQG-WHEQGISXSA-N	524.228	4.789	50	1	KJGF	
CC1(C)C[N@@]1[P@](=O)(NC(=O)OCC/N=C1/C(O)=C(Cl)/C(=N\CCOC(=O)NP(=O)([N@@]2CC2(C)C)[N@@]2CC2(C)C)C(O)=C1Cl)[N@@]1CC1(C)C	1857561941	GETOVEGRORMMSH-MBKCQPPMSA-N	753.562	4.944	50	1	KJGF	
CC=CCCCCC[C@@H]1C=C2[C@@]3(CC(=O)O)CC4=C(C(=O)OC4=O)[C@H]4[C@H]1C[C@@H](C(=O)CCC=CC)O[C@@]24OC3=O	2356700503	PZLSMKXFWOLXHD-NANVPPICSA-N	552.620	4.514	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4c(c3)=CCN=4)C2)c2c(c(CO)c3c(c2OC2CCCCC2)C[C@@H]([C@](C)(O)C2CCN(CCCOC)CC2)O3)O1	2356819531	FCOICCFYNWZTPN-VKGUILPBSA-N	810.985	4.806	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@H](Cl)[C@@H]1c1ccc(Cl)cc1	98083596	RFHULRZFGAJOMG-YADHBBJMSA-N	513.406	4.874	50	1	KJGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c1C)[C@@H](C2)C3=O	587418013	REUOTIGZVNNRMM-IADCTJSHSA-N	518.013	4.782	50	1	KJGF	
Cc1ccc(C(=O)[C@@H](Br)[C@]2(c3ccc(C)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1	963548953	IDAKCOBPNKUFII-MAFNXUKGSA-N	508.412	4.806	50	1	KJGF	
COc1ccc2c(c1OC)[C@@]1(c3ccccc3OC[C@@H]1Br)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963732435	SXPWNBKIUMSAMS-OUTSHDOLSA-N	561.432	4.852	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1857752649	WGAVTWUAWXWHSK-LWCHGPQXSA-N	555.594	4.943	50	1	KJGF	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cn(C2CC2)c2cc(N/N=C/c3ccc([N+](=O)[O-])cc3)c(F)cc2c1=O	1911579641	SRIVRJWKRPCBKK-HZUVFDMRSA-N	557.498	4.502	50	1	KJGF	
CN1CCN(Cc2ccc(NC(=O)c3ccc4nc([C@H](Cc5c[nH]c6ccccc56)NC(=O)CCl)[nH]c4c3)cc2)CC1	587009347	AUVYFJUNZVOSOA-LJAQVGFWSA-N	584.124	4.683	50	1	KJGF	
C[C@@]1(c2cccc(NC(=O)CBr)c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963421542	ZMXBCQBBILMBMR-NEKDWFFYSA-N	546.421	4.917	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSS[C@H](CCO)c3cc(O)c(OC4CCCCC4)cc3CC[C@@H](OCO)C[C@@H]2O)cc(OC)c1O	2356506921	RXNNUHNYCKDZKB-NSKIGAPESA-N	668.871	4.883	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)[C@@H]1CC=C(C)[C@@H](O)N[C@@](CCNC)(CCOC)Cc2cccc(c2)C1	2356774937	FRNPQHDUMRSXRQ-MLWKCEDXSA-N	792.115	4.858	50	1	KJGF	
COC(=O)[P@](=O)(OC)OCCCn1c(=O)c(C)cn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c1=O	170056864	DLNDONLSMKZXLS-ZKOIELSGSA-N	783.983	4.540	50	1	KJGF	
COc1cc(C(=O)NN/C(C)=C2/C(=O)c3ccccc3[C@]23c2c(ccc(OC)c2OC)CCN3C(=O)c2ccccc2N)cc(OC)c1OC	963160578	RYQVUIPBEPZIIF-PLXVXNJHSA-N	678.742	4.659	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@@]2(C)O)CCC=C(C)C	2356419907	IOXQIKVIMPBKFV-QEKVXGIXSA-N	540.741	4.966	50	1	KJGF	
COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)NC(=O)C3(CC3)CNC2=O)cc1Cl	169315969	CUKUJEAZJGHFEE-OFNMOXQZSA-N	702.676	4.652	50	1	KJGF	
COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)NCCCCl	205008668	INSYHVDPRUNIDT-AMGIVPHBSA-N	593.103	4.589	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]23[C@H](C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H](CCO)CC[C@@]13O)CCC=C(C)C	2356458112	HNSVVUJIJHNZDR-XRXVPCLOSA-N	555.800	4.950	50	1	KJGF	
CC(=O)O[C@H]([C@@H]1CC[C@@]23C(=O)O[C@@](C)(CC[C@@H]2Br)[C@H]13)[C@@]1(O)CC[C@H](Br)C(C)(C)C1	2356573029	XTBOSAGGKBKMQR-UPPLAVAKSA-N	536.301	4.508	50	1	KJGF	
COC(=O)[C@]1(C)[C@@H](O)C[C@H](O)[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@H](C=O)CC=CC(C)(C)OO)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356681131	HUVRHCCQIRLNBX-KPUPWPHRSA-N	532.718	4.940	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC(=CCN4)[C@]4(CCC5(CCCC5)C4)[C@@H]4C=C[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356824120	GSMIIBAWJNIJAS-NDQDLGNBSA-N	869.071	4.934	50	1	KJGF	
CCO/C(O)=C1\C(CS(=O)(=O)c2ccc(N)cc2)=NC(C)=C(C#N)[C@H]1c1ccccc1C(F)(F)F	34802452	KIYWQWBUMOISCL-FBNDGMMSSA-N	505.518	4.903	50	1	KJGF	
Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@]1(CC=C[C@H]([C@@H]2CNC(=O)C24CCCCC4)C1)[C@H](OOC[C@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@H](O)[C@@H](O)[C@H](O)CO)C3	2356831883	JSNXEAWJVVCIOC-IGUXJHLWSA-N	905.998	4.640	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=C(C=C(N)NC3)[C@@H]2[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356853967	RLEZFGYZVBBJBW-ZXYFEMALSA-N	705.899	4.692	50	1	KJGF	
Cc1onc(-c2ccccc2)c1CN([C@@H]1C[C@H]2CC(C#N)=CC=C2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1	58468269	AKNRMXWWJLCGHB-CLJLJLNGSA-N	581.702	4.598	50	1	KJGF	
COc1ccc([C@@H]2C(C#N)=C(/N=C/c3ccc4c(c3)OCO4)Oc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc32)cc1	84711733	HMUWYKSWYCHQTN-LJXVVYAUSA-N	587.639	4.650	50	1	KJGF	
COc1ccc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CBr)C(C)C)c2ccccc32)cc1	150555745	XXORXPZWNPAORV-FQPOABSBSA-N	988.418	4.892	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccco1)C(=O)CCl	253993307	WOFMFGQZHJDGCX-JHJSXIQVSA-N	521.437	4.869	50	1	KJGF	
COc1ccc2c(c1OC)[C@](CBr)(c1ccc(S(=O)(=O)N3CCCCCC3)cc1)N(C)[C@H](C)C2	962618237	DDQRLASPPDSFSU-BCHFMIIMSA-N	551.547	4.783	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(CBr)c3ccc(C#N)cc3)c(O)c2C(=O)O1	962968743	LYKRHQKQQJKKJU-ZIXGHXFGSA-N	609.860	4.809	50	1	KJGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCc3cn(-c4ccc(C(=O)N5CCCCC5)cc4)nn3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1857587372	MVEOXGNTQBKIBB-SFCNWQLBSA-N	552.672	4.618	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSSCc3cc(O)c(OC4CCCC4)cc3CC[C@@H](OCO)C[C@@H]2O)cc(OC)c1O	2356356422	MKRJKGNHTIYIIU-DDRRAVBJSA-N	610.791	4.570	50	1	KJGF	
CC(C)(C=CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C)OO	2356629046	PIBYHSHUZIRXDG-SYIIWIQOSA-N	508.740	4.940	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCN[C]4C=C5C(=CN4)CC[C@@H]4CCC[C@@]54[C@@H]4CC[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356849480	MTKREBYSQWCZKY-UGLULIABSA-N	842.025	4.540	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@H]1CNC(=O)C13CCCC3)O2	2356867549	WSWCRXKFWGFLDR-VKNAFZADSA-N	896.003	4.646	50	1	KJGF	
CCOc1cc([C@H]2C(C#N)=C(N)N(c3cc(OC)c(OC)c(OC)c3)C3=C2C(=O)CC(C)(C)C3)ccc1O	45262072	LSRGCDADAMVRFB-VWLOTQADSA-N	519.598	4.758	50	1	KJGF	
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc5cc(NC(=O)c6ccc(N(CCCl)CCCl)cc6)ccc5[nH]4)cn3C)cn2C)cc1C(=O)NCCC(=N)N	150604182	VTUJRELIRZNVDP-UHFFFAOYSA-N	856.776	4.927	50	1	KJGF	
NNC(=O)c1ccc2nc([C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)[nH]c2c1	587224223	QSOJCDUJIDJBHU-MHZLTWQESA-N	503.562	4.795	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(C)O)[C@H](CC=C(C)C)NCC	2356374369	UTFUNHJMLQHVII-TYDLSAGMSA-N	529.762	4.558	50	1	KJGF	
CC[C@@H](OC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	29248757	MGSPHMBCRRLIQE-ILBGXUMGSA-N	613.494	4.509	50	1	KJGF	
CC(=O)O[C@H]1CC=C(C=O)[C@H]2C[C@@]34C[C@@H](OC3(C)C)C(C)=C4[C@@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)[C@]12C	42851077	QXTQIKOVOYSLHF-ZKEQFEGUSA-N	536.621	4.515	50	1	KJGF	
CCCOc1c(C(=O)N/N=C/c2ccccc2OC)sc(C(=O)N/N=C/c2ccccc2OC)c1OCCC	49694500	VDOGUNUMLANNAZ-YAGSLNJISA-N	552.653	4.871	50	1	KJGF	
CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@H](Cl)c1ccccc1	84602270	NIECBBCGLQEPKI-OAZJPETBSA-N	513.458	4.640	50	1	KJGF	
O=C(N/N=C\c1cc(Br)c(O)c(Br)c1)c1ccccc1NS(=O)(=O)c1cccs1	102585433	UFUJKCIYDAZNKN-FBHDLOMBSA-N	559.261	4.543	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(O)c(CNC(=O)CCl)c2)N1	587682889	DZGNZBYEPILKFT-SGANQWHYSA-N	517.826	4.975	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](Cl)C[C@@]2(C)[C@@]1(OC(=O)c1ccoc1)C(=O)CO	1857533779	OFXRSNHEVGWGIR-HCMQNUCLSA-N	521.437	4.869	50	1	KJGF	
COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2F)c2ccc(Cl)cc2)CC1	1857612899	CZLNGXCUCYKLOR-UHFFFAOYSA-N	526.056	4.921	50	1	KJGF	
CCOC(=O)c1cc2ccc(O[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]64OO5)cc2oc1=O	1857744673	WZVBNFHJMHRUEQ-KZPOFCNNSA-N	500.544	4.557	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3CCC(=O)[C@@H](C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c2c(c(CO)c2c3[C@@H]3C=CC[C@](C)(O)[C@@H]3O2)O1	2356768287	MQLNMXXRSOJHQA-JDLZKSKQSA-N	695.765	4.848	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4NC5=C6C(=CCN5)[C@@]5(CCC[C@@H]5c5cccc4c56)C[C@@]4(O)[C@H](O)[C@H](CO)O[C@@H](O3)[C@@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356853662	RIFIRLZGYCJCHE-NEPZRUPMSA-N	863.023	4.887	50	1	KJGF	
CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)[C@H](Cl)[C@@H](Cl)c1ccccc1	84602274	NIECBBCGLQEPKI-BXOKSTTFSA-N	513.458	4.640	50	1	KJGF	
COc1ccc(C2=C(NC(=O)CCl)Oc3ccccc3[C@]23N[C@H](C(=O)C(F)(F)F)Cc2ccccc23)cc1	962715011	SPYHVFRZBQTQNE-IDISGSTGSA-N	542.941	4.701	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]23[C@H]4C(=C(C)C=O)[C@@H](C=C[C@]4(CCO)C=C[C@@]12O)C[C@]3(O)CCNC)CCC=C(C)C	2356404603	RXEBAXIYIIEIDL-MIJFZXFOSA-N	577.806	4.892	50	1	KJGF	
CNC[C@H](CCO)[C@]12O[C@@H]1CCc1cc(N)nc(c1)-c1cc(CN3C=C4N=CC=C4C3)[nH]c(=N)c1CSSCC[C@]1(C)Oc3cc4oc(C)cc(=O)c4c(O)c3C[C@@H]1OC2=O	2356872059	YOJGKNMCYAVOEE-AWIOLNDCSA-N	868.051	4.805	50	1	KJGF	
COc1ccc(C[C@H](NC(=O)Cc2cccc(Oc3ccccc3)c2)C(=O)NNC(=O)C[C@@H](NNC(=O)OCc2ccccc2)C(F)(F)F)cc1OC	150613381	MOKNTPRLTFJZLV-BHDXBOSCSA-N	737.732	4.666	50	1	KJGF	
Cc1nc(N(C)C(=O)NC(=O)c2c(F)cccc2F)sc1C(=O)N/N=C/c1ccc(Cl)cc1Cl	653887515	MHJLXBGTJHIKKA-JQAMDZJQSA-N	526.352	4.787	50	1	KJGF	
COC(C)(C)[C@]1(CBr)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C	963928541	MVKVRLIAIOPBHA-QFIPXVFZSA-N	508.848	4.844	50	1	KJGF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](NNC(=O)[C@H](Cc1ccc(OC)c(OC)c1)NC(=O)Cc1cccc(Oc2ccccc2)c1)C(F)(F)F	95543069	QQMGBVPJBBZTIF-ODTVBPJYSA-N	750.771	4.608	50	1	KJGF	
O=C(NNC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1	1911586349	VTGSYFHZVSKLRF-VWLOTQADSA-N	510.985	4.589	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@@H]([C@](C)(O)C1CCCC1)C4	2356618722	DWXJOMWSBSMXJO-POCIAKTFSA-N	755.861	4.756	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C1=C(C=O)CCC[C@@H]1C[C@]2(O)CCNC)CCC=C(C)C	2356751597	UMDBVGPUJFGHBS-LFIFHPIFSA-N	555.800	4.950	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@@]2(O)CCNC)CCC=C(C)C	2356773407	YRUHMKOPEBZAFG-AUURQCAXSA-N	559.788	4.534	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356837883	LOAJLUTZQQBSJX-BSOOPQGYSA-N	671.841	4.932	50	1	KJGF	
CC(C)Oc1ccc(/C=N\NC(=O)[C@H](CSCc2ccccc2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	33737960	ZZKJKSIVYUCQBO-WWUVGGQHSA-N	520.611	4.564	50	1	KJGF	
COc1ccc(/C=N\NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1CN1CCc2cc(OC)c(OC)cc2[C@H]1C	70463117	ATWQYIPIROSCRV-VODXTPDCSA-N	563.651	4.621	50	1	KJGF	
CCOP(=O)(OCC)C(F)(F)[C@@]1(C(F)(F)F)Nc2cc(-c3ccc(OC)cc3)nn2C(N)=C1C#N	103950454	CEYBUUZEFCWGOO-GOSISDBHSA-N	521.383	4.795	50	1	KJGF	
CC(=O)OC[C@H]1O[C@@H](OC(=O)Nc2ccc(NC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	168996476	WPGZAQHZRIOXML-YFLZBMDASA-N	728.598	4.970	50	1	KJGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1	587839517	HMPDSVGFTIEHGK-NYHFZMIOSA-N	560.327	4.936	50	1	KJGF	
COc1cc(N2C(N)=C(C#N)[C@H](c3ccc(OC)c(OC)c3OC)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC	49723342	HIKDXHWAXRGKSV-DEOSSOPVSA-N	549.624	4.679	50	1	KJGF	
COC(=O)[C@@H](CS)N(Cc1ccccc1)C(=O)CC[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@]42OO3	101867298	YTECTWXLJCDTEL-HHAQPODVSA-N	547.714	4.517	50	1	KJGF	
C=CCOC(=O)N1c2ccc(O[Si](C)(C)C(C)(C)C)cc2[C@@]23O[C@]24[C@@H](C)CC(OC)(OC)[C@@]3(O)C#C/C=C/C#C[C@H]14	195494466	ZDVISHDJBPHPMI-FLNFZHOVSA-N	577.750	4.883	50	1	KJGF	
CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@]3(C[C@@]21C)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	587289550	OGLOWUGZLYPEBK-UWOYSMFVSA-N	895.370	4.781	50	1	KJGF	
COc1cc2c(cc1OC)[C@@](CBr)(c1ccc3c(c1)CCC(=O)N3)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963817783	PWCQAMODVMPNDP-WJOKGBTCSA-N	602.485	4.976	50	1	KJGF	
CC[N@@+](C)(CCCCN[P@@](=O)(OCc1cnc([N+](=O)[O-])n1C)N(CCCl)CCCl)Cc1ccccc1	1857538231	ZUEIPAHOIWOWKY-SVXHESJVSA-N	564.475	4.769	50	1	KJGF	
CO[C@@H]1C[C@H](C)CCc2nc(co2)C(C)=C[C@H](O)[C@H](C)C=CC(=O)O[C@H]2[C@H](Br)[C@@](C)(CC=CC[C@](C)(O)C(=O)O)O[C@H]12	2356459465	MTFNSTNGXZZZNU-XHYIBDMRSA-N	654.595	4.623	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]24C[C@H](O)CC[C@H]3[C@H]1OC4=O	2356812686	BLDQYWYXWHAUNY-GJENLDLASA-N	841.025	4.951	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=CN[C](N)C=C3[C@H]2[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356868845	VRBWPBWVXRNOPB-MFUYVSDASA-N	704.891	4.854	50	1	KJGF	
CC(=O)OC[C@H]1O[C@@H](OC(=O)c2ccc(NC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	168885732	RHEIKDACZYBRRR-PTXWAVMNSA-N	713.583	4.578	50	1	KJGF	
Cc1cn([C@H]2C[C@H](NC(=O)c3ccc4ccccc4c3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)nc1O	473134413	CBLKSBQWGAADOM-YTFSRNRJSA-N	509.679	4.518	50	1	KJGF	
CO[C@@H]1C[C@H](C)CCc2nc(co2)C(C)=C[C@H](O)[C@H](C)C=CC(=O)O[C@H]2[C@H](Br)[C@@](C)(CC=CC[C@@](C)(O)C(=O)O)O[C@H]12	2356459464	MTFNSTNGXZZZNU-FHMBXNJFSA-N	654.595	4.623	50	1	KJGF	
O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N/N=C\C=C\c1ccccc1[N+](=O)[O-]	70463120	ADUONHNHWAILQR-NTGKPTDTSA-N	519.970	4.855	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc(c3c(c1OCNC1CCCC1)O[C@H](O)[C@H]([C@@H]1C/N=C(\N)N[C@H](C(C)C)CSSC1)C3)CC[C@@H](O)CC(=O)CC2	85626394	ZSTBKPQJMYKIGL-MCYVXGFSSA-N	781.054	4.872	50	1	KJGF	biogenic,in-vitro
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C[C@]2(O)[C@H](O)[C@H](Oc3cccc4c3C(=O)[C@@]3(CSSCNc5cc1ccn5)C(O)=CC(Cc1cccc(CO)c1)=C[C@@H]3C4=O)O[C@@H](CO)[C@H]2O	2356292999	YSBJTYPATXCZQI-IFASWCIOSA-N	871.043	4.991	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@H]2[C@@H]3Cc4c5cc(c(c4O[C@H]3O)OCNC3(CC#C[C@@H]2NC(=N)N1)CCCC3)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@@H](O)CC5	2356755421	JANHFIBARDTCBU-YNTCVYFGSA-N	833.086	4.548	50	1	KJGF	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3nc(C(C)C)cs3)n2-c2ccccc2)cc1OC	103184995	XNXVCYZGVNGYLT-LGJNPRDNSA-N	522.656	4.774	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(c4ccccc4)=C3N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	170174713	RSHBNVGRZTYOSF-ZDMNVVTDSA-N	679.985	4.591	50	1	KJGF	
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[N@+]3([O-])CCCC[C@@H]3CCl)ccc(NCC[N@+]3([O-])CCCC[C@@H]3CCl)c21	253664639	GXYOPEPYCSBIOP-KPUFPDCSSA-N	621.562	4.909	50	1	KJGF	
CC(C)(C)c1ccc(Oc2cccc([C@H]3S[C@@H](CC(=O)NNc4ccccc4)C(=O)N3[C@@H](CO)C(=O)O)c2)cc1	27844043	SNKLWHHZHBVVER-PNIUZAESSA-N	563.676	4.698	50	1	KJGF	
CSSCCC(=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](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	169359582	TYXGCFZRHIEPBA-GPLXOOLXSA-N	920.109	4.805	50	1	KJGF	
Cc1cc([C@@]2(CBr)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)ccc1Br	962970995	RZEFSGDJMKYQOS-KBXCAEBGSA-N	509.572	4.927	50	1	KJGF	
COC(=O)C[C@@H]1C[C@H](C)O[C@H](c2c(O)c(CO[C@]3(C)C[C@@H]4O[C@]45C(C)(C)[C@H](Cl)CC[C@]5(C)[C@H]3C(=O)O)c(OC)c3c2[C@@H](OC)OC3=O)O1	2356394808	GRTLMVCOFHTXMV-VCUHVQAKSA-N	697.174	4.923	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)C[C@H]1C=C(CNCC)CCC1	2356642506	JYXUOPKVXZCRDN-KMAFCKJFSA-N	598.869	4.539	50	1	KJGF	
CCOC(=O)N(C)N=C[C@@H](CCc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)c1cc2cccc(OC)c2o1	299864664	RTDFXODSZVAOKX-DNQXCXABSA-N	550.656	4.778	50	1	KJGF	
COc1cc2c(cc1OC)[C@](CBr)(c1ccc(O)c(O)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963778803	ULKJOYZQMUHPIC-NDEPHWFRSA-N	565.420	4.502	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)CC3=CN[C](N)C=C3[C@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356807278	XARURIZNAGWZIT-PTGGENPLSA-N	767.950	4.639	50	1	KJGF	
CCC[C@H](OC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC=O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	29244297	IGUQQQGEAGTSCE-RSXGOPAZSA-N	627.521	4.899	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(c(CO)c3c(c2OCCCO)[C@@H]2C=CC[C@@](C)(O)[C@H]2O3)O1	2356358507	QFGRSIHIRNYBQU-ZGDHKNGGSA-N	669.727	4.676	50	1	KJGF	
C[n+]1c(-c2ccc(/C=N\NC(=O)c3ccc(C(=O)N/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)cc3)cc2)cn2ccsc21	82185787	GLPIMPWZVZYJLT-HVCCMGDBSA-P	644.786	4.826	50	1	KJGF	
Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@H](Cl)[C@H]4c4ccccc4Cl)c[nH]c3c12	103211615	PSFVNRKCRXLXFJ-UYAOXDASSA-N	501.757	4.527	50	1	KJGF	
COc1cc(OC)c2c(-c3ccc(Br)cc3)c[nH]c2c1C(=O)NNC(=O)c1ccnc(Br)c1	653697855	VYAFWZUULYVQPB-UHFFFAOYSA-N	574.229	4.847	50	1	KJGF	
C=C(C=CC=C(COC[C@H](O)CO)[C@@]12CC[C@]3(CCCO)C(=C(C)C=O)CC[C@](C)(O)[C@@]3(CC1)[C@H]2O)CCC=C(C)C	2356363833	MRCGJLIWTBKXCB-LYLBREDGSA-N	586.810	4.882	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CC=C[C@H]2CN(CCCOC)CC[C@@H]21)C3	2356371148	WPPVWTVHVBWZDN-OZJOGUBPSA-N	796.914	4.555	50	1	KJGF	
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)[C@](C)(OC=C(C)C=O)[C@@](C)(O)[C@@H](C)C2	2356531305	VNJBCABAVWKCJS-DXWDKFENSA-N	530.614	4.683	50	1	KJGF	
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](N)CCCCCCC(Cl)Cl)C(=O)N(C)[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)O	2356781028	HMHRNIZGBIMILY-CLQUTMACSA-N	806.829	4.663	50	1	KJGF	
COCCOc1cc2ncnc(Nc3ccccc3N(CCCl)CCCl)c2cc1OCCOC	96921925	CBGDSSNHEXNCIZ-UHFFFAOYSA-N	509.434	4.708	50	1	KJGF	
Cc1cn([C@H]2C[C@@H](Br)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O	195517168	QMELSZUTQFHGEW-TWJOJJKGSA-N	547.449	4.905	50	1	KJGF	
CCOC(=O)CCc1cc2ccoc2c2c1O[C@H]1O[C@@]3(CSSC4(CCCCC4)[C@@H](CC[C@H](C)CCC[C@@H]3O)NCCO2)[C@@]2(O)C[C@@H]3C=C[C@H](O)[C@H](CO)[C@@H]3[C@@]1(O)[C@H]2O	2356359372	JMLMCQHDJHLBTQ-RKPAIZIZSA-N	862.117	4.797	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@@H](C)Cc2cccc(c2)C1	2356639563	VBWGPQUYIIMKSK-UQZCKAOKSA-N	759.041	4.900	50	1	KJGF	
C=CC1=C(C)C2=NC1=CC1=NC(=CC3=NC4=C(C5=NC(=C2)[C@H](C)[C@H]5CCC(=O)O)[C@H](C(=O)OC)C(=O)C4=C3C)C(CC)=C1C=O	2356738145	ZYDAMFBEHVESKV-NFSFGRBVSA-N	604.663	4.938	50	1	KJGF	
C[C@]12CCSSC[C@@]3(CCCC4=C5C[C@H]1C[C@H](CO)[C@@H](CCCO)[C@@]52CC4=O)N=C(N)NC[C@@H]3Cc1ccccc1CO	85549312	GXYYXRANTAYTSQ-YWTCFNHWSA-N	627.917	4.633	50	1	KJGF	biogenic,in-vitro
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1([C@@H](Cl)C(=O)c1ccccc1)C(F)(F)F	963155304	ZBJRUYKJYKYJGK-ZQGRQUNCSA-N	504.914	4.637	50	1	KJGF	
COc1ccc(Cc2nnc(NC(=O)/C(C#N)=C/c3ccccc3OS(=O)(=O)c3ccc(C)cc3)s2)cc1	1911582597	JDYPTKJQLUKRQV-LTGZKZEYSA-N	546.630	4.759	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@]2(O)CCNC)CCC=C(C)C	2356359033	BPEAZDVOAZOACJ-ITAIXNORSA-N	583.810	4.556	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)CN[C@H](C)CCOC	2356662282	JPBXWYMLMHUNMH-QGHROTPMSA-N	660.937	4.529	50	1	KJGF	
C=CCNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccc(C=C)cc1)C(C)C	150611559	KBJKYIGEOUIOLB-VJZHPIFNSA-N	742.756	4.893	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c1ccccc12	587687075	FHLQASNYNOPVTL-BTKVJGODSA-N	532.624	4.933	50	1	KJGF	
Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)[nH]c(=NCCN2CCN(C)CC2)c1	1857641717	PZEAPWPRGRDPCX-SNAWJCMRSA-N	507.642	4.724	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@](O)(CCCCO)C1CCNCC1)C3	2356355641	VAHLACNANKJNLG-YVCLTMTQSA-N	728.839	4.565	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@@H]([C@](O)(CCCCO)C1CCN(CCCOC)CC1)C3	2356483353	ZEKKXRDSWABVMG-NCAXLNAASA-N	830.972	4.532	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4C[C@H]5C#C[C@@H](CNC[C@@]6(C5)C[C@@H](CCN6)Oc5cc(c(C(O)O)cc5O)C[C@@H]41)SSC[C@]1(CCCC4(CCCC4)C1)NC(=N)N[C@H]2C=CC[C@H]3O	2356644709	QSFXAOYGSNTCDT-CFXJDPCVSA-N	932.263	4.943	50	1	KJGF	
CO[C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=C(C)C(C)=CC=CC(C)=CC#N)[C@@H]1O[C@]2(C[C@H](O)[C@H](C)[C@@H](C=CC#N)O2)C(C)(C)[C@H]1OP(=O)(O)O	2356797367	NVKSILKDWYODMN-GSRJRYBESA-N	692.787	4.769	50	1	KJGF	
CC(=CC=CC=C[C@@H]1C(C)=C[C@@H]2[C@H](CC[C@H](C)[C@@H]2O[C@@H]2O[C@H](C)[C@H](O)C(=O)[C@@H]2O)[C@@H]2C(=O)OC(=O)C=C3C[C@H](O)[C@H](C)C3=C21)C[C@H](C)C[C@H](O)[C@H](C)C(=O)O	2356833780	KJYKCPYZYBKZAR-VXOLJUDTSA-N	766.925	4.526	50	1	KJGF	
C[n+]1c(-c2ccc(C=NNC(=O)c3ccc(C(=O)NN=Cc4ccc(-c5cn6ccccc6[n+]5C)cc4)cc3)cc2)cn2ccccc21	254096152	MNUIAYVOPRLGGU-UHFFFAOYSA-P	632.728	4.703	50	3	KJGF	
O=C(Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1cccc(OC(F)(F)F)c1	28232164	NQWDCCFABHXFFZ-VPUKRXIYSA-N	514.335	4.859	50	1	KJGF	
CN(C)CCSSCCNC(=O)[C@H]1CN(C(=O)c2cc(Cl)c(O)c(Cl)c2)C[C@@H]1c1ccccc1	618011790	JYKVBEBHNWLWKO-MOPGFXCFSA-N	542.554	4.614	50	1	KJGF	
CC=C(CCO)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43	2356292007	CJGTUHLXTZFJKR-ICZANQFYSA-N	744.936	4.534	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc(ccn1)C1(CCCC1)[C@@H]1CC[C@@]2(CO)O[C@@H](O3)[C@@H](O)[C@@]1(O)[C@@H]2O	2356292522	RNCHQJBOQOEUIX-YCVSSJLJSA-N	873.059	4.927	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2	2356295351	HCUNPAMIWFRBGO-AGLUOGPASA-N	766.942	4.905	50	1	KJGF	
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@]1(O)CC=C[C@@H]2C[C@@]34CC[C@@H]5[C@](O)(CO)[C@H](O)C[C@@]6(C(=O)C=C3[C@]3(O)CC[C@@H]1[C@@]23CCc1cc(O)cc(c1)N1CC[C@]2(C1=O)[C@H](CCC[C@H]2CO)[C@H](CO)SS[C@H]6O)[C@@]54C	2356526870	NYRFIPRFWPLDHY-IAPOXOCQSA-N	980.296	4.815	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]24C[C@@H](O)CC[C@H]3[C@H]1OC4=O	2356812685	BLDQYWYXWHAUNY-GIPGGNNLSA-N	841.025	4.951	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSS[C@H]4NC5=C6C7=C4CC=C7[C@@H]4CC[C@@H]7C[C@H]8C[C@@H]9C[C@@]%10(CO)O[C@@H](O3)[C@H](O)[C@@](O)([C@H]%10O)[C@H]9[C@@]47C6=C8CN5)C(O)=CC(Cc3cccc(CO)c3)=C[C@@H]12	2356827724	IOUSQUWRVMMZSG-FSIILPQDSA-N	915.099	4.853	50	1	KJGF	
CNCC[C@]12O[C@@H]1CCC1=C[C@@H](NC(N)=C1)C1=C[C@@H](Cn3cc4cc[nH]c4c3)NC(N)=C1CSS[C@H]1C=C[C@@]3(Cc4c(cc5oc(C)cc(=O)c5c4O)O[C@@]3(C)C1)OC2=O	2356830005	JCVQEXPLUBMSMO-RWEYKULUSA-N	852.052	4.783	50	1	KJGF	
CC(C)(/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)[C@@H](O)[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C)OO	255259224	PIBYHSHUZIRXDG-CRCYQEEMSA-N	508.740	4.940	50	1	KJGF	
Cc1cc([C@@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1-c1ccc(S(N)(=O)=O)cc1	587838655	CZVBYCRUSLLTBH-ZAMGYDSWSA-N	540.886	4.660	50	1	KJGF	
COc1ccc([C@H]2C(C#N)=C(N)OC(C)=C2[C@]2(C)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc1	963158063	MOCJJPMOIPCKAE-VCTRWQRLSA-N	566.658	4.990	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@H]([C@]2(O)CC=C[C@H]4CN(CCCOC)CC[C@H]42)O3)O1	2356390698	ISUDLTNSSZBLCN-NKIGPIIHSA-N	897.031	4.549	50	1	KJGF	
CO[C@H]1[C@@]2(C)OC(=O)N[C@H]2[C@@H](C)O[C@@]1(C)O[C@H]1C[C@]2(O)CC(=O)O[C@@H](C=CC=CC#C[C@@H]3C[C@@H]3Cl)CC(C)=C[C@@H](OC)[C@H](C)[C@H](O2)[C@H]1C	2356805153	VESKTIXSLFFNTG-FZUVCUQYSA-N	692.246	4.548	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C3=C(C=O)CCC[C@@]3(C=C[C@@H]1CCO)C[C@]2(O)CCNC)CC/C=C(\C)CNCC	85544345	CULPWGNPSNCXOR-BIPNRKSYSA-N	622.891	4.706	50	1	KJGF	biogenic,in-vitro
Cc1cn([C@H]2C[C@H](N3C(=O)CS[C@H]3c3ccc4[nH]ccc4c3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)nc1O	473137650	YUNUDUBDJAXHQO-JIEYXDDVSA-N	556.761	4.691	50	1	KJGF	
O=C(COc1ccc(N2C(=O)[C@@H](Cl)[C@H]2c2ccccc2)c2cccnc12)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21	1911572100	RKZLHAHEDYSXML-MBNMRJIYSA-N	623.113	4.619	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=C(C=C(N)NC3)[C@@H]2[C@@]12Cc1cc3ccc(=O)oc3cc1O2	2356828903	IMEMKLJYZLGNNM-SJWBFUHRSA-N	647.819	4.767	50	1	KJGF	
C=C(/C=C/C=C(/CO)[C@@H]1CC[C@@]2([C@@H]3/C(=C(/C)C=O)[C@@H](C=C[C@@H]3CCO)C[C@@]2(C)O)[C@@H]1O)CC/C=C(\C)CNCC	85544549	OIUOLDYFMIZCJQ-HTQHCMCOSA-N	553.784	4.582	50	1	KJGF	biogenic,in-vitro
CCCCN(C(=O)OCCN1CCN(C)CC1)c1nc(SCC)nc2c1cnn2C[C@@H](Cl)c1ccccc1	96916879	PGQWCUSLVWPUCF-HSZRJFAPSA-N	560.168	4.909	50	1	KJGF	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)[C@H](CC(=O)c2ccccc2)c2cc3ccccc3n2C)CC1	618009326	VLKVBEKVNVZZEN-AREMUKBSSA-N	580.820	4.833	50	1	KJGF	
CC(=O)c1ccc2c(c1)[C@@](CCl)(c1ccc(NC(=O)C3CC3)cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962619746	GTPMBSWKKUPOBR-NEKDWFFYSA-N	527.017	4.967	50	1	KJGF	
Cn1c(=O)nc(O)c2c1nc(CCl)n2C[C@@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963007891	KGMVKZOYNMEFNY-GJBXTBEHSA-N	657.514	4.805	50	1	KJGF	
CN(C)C(=O)c1cc2c[nH]c(=Nc3ccc(C(=O)NCCCCCCCN=C=S)cn3)nc2n1C1CCCC1	1857567780	RPWOBEQDJXSYJB-UHFFFAOYSA-N	548.717	4.592	50	1	KJGF	
CO[C@H]1CCC=C(C)C(=O)OCc2cn(nn2)C[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)C(=O)O[C@H]1CO[Si](C)(C)C(C)(C)C	1857628603	VJYAGKXJBPQMRW-NPQQIWKWSA-N	611.853	4.702	50	1	KJGF	
COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOc1c(Br)cc(CCNC=C3C(=O)C[C@@H](Cl)C3=O)cc1Br)[C@@H]2O	2356399546	YNMCLVMISHJRBL-KAZGAHJFSA-N	875.587	4.615	50	1	KJGF	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)c1ncnc(N=C=S)c1[C@@H]2c1ccc(F)cc1	103280530	AKYQUIIXHGBZMI-OAQYLSRUSA-N	535.626	4.924	50	1	KJGF	
Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@@H](Cl)[C@H]4c4ccc(Cl)cc4)c[nH]c3c12	103211595	OQKKTPDHHBUSOD-AZUAARDMSA-N	501.757	4.527	50	1	KJGF	
Cc1ncc(-n2c(O)ccc2O[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)nc1Br	587940908	QGSRUAGJBPPICG-PVKRHBOESA-N	536.423	4.631	50	1	KJGF	
COc1ccccc1N1CCN(CCCCNC(=O)NN(Cc2ccccc2)c2ccc(F)cc2)CC1	1857548684	DHOLLIZICIPGNS-UHFFFAOYSA-N	505.638	4.658	50	1	KJGF	
C[C@@H]1C=C(C=O)C[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@@H](c2ccc(O)cc2)CC(=O)O[C@@H](C)C1	2356672663	SBOUVKPLPSBCNP-ZUOLUYGDSA-N	723.665	4.881	50	1	KJGF	
CNCc1cccc(C[C@H]2CNC(N)=N[C@@]23CCCC2=C4C[C@H]5C[C@H](CO)[C@@H](CCCO)[C@]4(CC2=O)[C@@]5(C)CCSSC3)c1	85549272	ZPSNZCJDFTUTGE-VSMJRDESSA-N	640.960	4.860	50	1	KJGF	biogenic,in-vitro
O=C1c2cccc3c2C(=O)[C@]2(CSS[C@@H]4CC5=C[C@H]6CCC[C@@]6(C[C@@]6(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]6O)c3ccnc(c35)N4)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	85592382	DYFCFBPNDYHKGP-VWVRUSHBSA-N	824.974	4.791	50	1	KJGF	biogenic,in-vitro
C[N+](C)(C)CC(=O)N/N=C(/CC(=O)C[C@@H](C1=C(O)c2ccccc2OC1)c1ccccc1)C(=O)Nc1cccc(Cl)c1	102972166	YRJZYPXPYLNZLK-AREMUKBSSA-O	590.100	4.952	50	1	KJGF	
O=C(CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NS(=O)(=O)c1ccccc1	195251276	UIOAGGOANALFQG-UHFFFAOYSA-O	502.596	4.656	50	1	KJGF	
COC(=O)[C@@H](CCSC)NC(=O)[C@@H]1CCC[C@H]1[C@@H]1CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O1	1857547495	OUENHPJZHYBDPU-CAXOSDAMSA-N	634.880	4.962	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@@](O)(CCCCO)C1CCN(CCCOC)CC1)C3	2356483351	ZEKKXRDSWABVMG-BDNISUQBSA-N	830.972	4.532	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@@]24C[C@@H](O)CC[C@@H]3[C@H]1OC4=O	2356812688	BLDQYWYXWHAUNY-YGRYRTQCSA-N	841.025	4.951	50	1	KJGF	
CCc1ccccc1C=CC[C@H](C)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(c3)OCC(=C3C=CC(O)=C[CH-]3)C4=O)O[C@H](C(=O)O)[C@H](O)[C@]2(C=O)OCSSC[C@H]1C1=CCN=C1	2356862759	UNEDSHZZCUNIEF-RQJSUBGZSA-N	874.023	4.815	50	1	KJGF	
CC1=CCc2c(O)c3c(c(C[C@@H](C)C(C)(C)O)c2O1)O[C@@]12C(=C[C@H]4C[C@@H]1C(C)(C)O[C@]2(C/C=C(\C)C=O)C4=O)C3=O	238769447	HQEUFCYSYWYTKK-OZZCKDRZSA-N	562.659	4.722	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(/C)C2	169361587	ZLUUPZXOPGORNG-CACJQCNJSA-N	784.394	4.916	50	1	KJGF	
C[C@H](Br)[C@]1(c2ccc(OCC(=O)O)cc2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962956743	MGIOVCSXJZHHNG-NPMXOYFQSA-N	528.365	4.847	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OCCCO)c3c(c(CO)c2O1)O[C@H]([C@](C)(O)C1CCN(CCCOC)CC1)C3	2356638834	SHPOOSRPHYMNBY-ADRAXLQBSA-N	786.919	4.923	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNC4=CC(=CCN4)[C@]4(CCC5(CCCC5)C4)[C@@H]4C=C[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356824122	GSMIIBAWJNIJAS-QKFVMTMJSA-N	869.071	4.934	50	1	KJGF	
CC(C)[C@H](Br)C(=O)Nc1cccc([C@@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c1	962674410	WQLQAXZPZUFLFS-WDDWZANVSA-N	524.459	4.955	50	1	KJGF	
Cc1c(C)c2ccc(-n3cc(CCO[C@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@]75OO6)nn3)cc2oc1=O	1857630845	MTMILDRMQGDLES-NDYFROJESA-N	551.640	4.758	50	1	KJGF	
CNCc1ccc(CO)c([C@@H]2C=C[C@@H]3CCC4=C5C[C@H]6C[C@H](CO)[C@H](CCCO)[C@@]5(CC4=O)[C@@]6(C)CCSSC[C@@]34NC(=N)NC[C@H]24)c1	2356773544	BYQHGMHLJMNUOT-UHDVREIVSA-N	695.008	4.899	50	1	KJGF	
C=C1CC[C@H](Cl)C(C)(C)[C@@H]1C[C@]12OC(C)(C)[C@@H](Cl)C[C@@]1(Cl)C(=O)C1=C(C2=O)C(=NN)C(=O)C(C)=C1O	2356822173	FSWWZLWOHOFBKI-KVAGQMSYSA-N	557.902	4.677	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(O2)[C@H]2C=C[C@H]([C@@H]3CNC(=O)C3)[C@H]1C=C[C@H]2NC1CCCC1	2356849746	PXPZHNBXDVMLKS-HHJOFAINSA-N	987.116	4.565	50	1	KJGF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCNNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)Cc1cccc(Oc2ccccc2)c1	150613355	SEKANIRHJTWLTM-XDSPJLLDSA-N	737.854	4.514	50	1	KJGF	
CC(=O)Nc1ccn([C@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C#N)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n1	195044004	CWIYBDWSMFKVFG-ZFMNYDKASA-N	522.795	4.651	50	1	KJGF	
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(OC(=O)CCCCl)C(=O)CCl	299804793	WSYKJUKCBHJGNH-OCTBHDBUSA-N	515.449	4.712	50	1	KJGF	
COc1ccc(C2=C(NC(=O)CCl)Oc3ccccc3[C@@]23N[C@H](C(=O)C(F)(F)F)Cc2ccccc23)cc1	962715015	SPYHVFRZBQTQNE-KDYSTLNUSA-N	542.941	4.701	50	1	KJGF	
C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)OCCN(C)C)CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@H](C)C1	1857742284	PCLSPEQRBKLPMJ-MJZADXPTSA-N	560.776	4.656	50	1	KJGF	
O=C(N/N=C/c1ccc(Br)cc1)N1CCc2ncnc(Nc3ccc(F)c(Cl)c3)c2C1	1857756190	PGUDIWBSOUZUEP-YPXUMCKCSA-N	503.763	4.877	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC2=C3CSS[C@H]4C[C@@H](C#CC2)[C@H](NC)[C@@H]2CN(C(=O)CC5=CN[C](N)C=C5[C@@H]3[C@@]13Cc1cc5ccc(=O)oc5cc1O3)[C@H]42	2356810344	QDXXCNVAYLOYQU-MKHAFIOKSA-N	751.951	4.909	50	1	KJGF	
CC(C)(/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)[C@@H](CC[C@]12C)C(C)(C)[C@H](O)C[C@H]3O)OO	255260195	PXTMVQBFYBHORD-XRSQHGAXSA-N	508.740	4.940	50	1	KJGF	
N#CC1=C(N)N(Cc2ccccc2)C(NCc2ccccc2)=C([N+](=O)[O-])[C@@]12C(=O)c1cccc3cccc2c13	653708733	JWBKBWHGJDRYAQ-HKBQPEDESA-N	513.557	4.719	50	1	KJGF	
CCC(=O)O[C@@H](OC(=O)CNC(=O)[C@@H](CSSC[C@@H](N)CCSC)Cc1ccccc1)C1CCCCC1	118667017	CXUNVLKIBZIEBK-KHVXQDHOSA-N	570.843	4.826	50	1	KJGF	
Cc1cccc([C@H]2C[C@H](C(=O)NCCSSCCN(C)C)CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C2)c1	618017289	MMVCDGNKFJDYEK-PMACEKPBSA-N	606.663	4.861	50	1	KJGF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)(C)C	1857539125	JOFQASHOJZNENS-RRUVMKMCSA-N	903.135	4.887	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]23C#C[C@H]4C[C@H]5C#C[C@@H](CNC[C@@]6(C5)C[C@@H](CCN6)Oc5cc(c(C(O)O)cc5O)C[C@@H]41)SSC[C@]1(C[C@H]4C=C[C@@H]5CCC[C@@]5(C4)C1)NC(=N)N[C@@H]2C=CC[C@@H]3O	2356368311	JSWMARWJENCUKD-MTBJISQLSA-N	956.285	4.965	50	1	KJGF	
CC(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(C)(C)[C@@H]3[C@@H](O)C[C@@]12C)OO	2356693786	PEENKKFVUCWOON-LWGMOKDRSA-N	508.740	4.940	50	1	KJGF	
O=C[C@@H]1CCC[C@]12C[C@@H]1C[C@H]3C[C@@H]4C[C@@]5(CO)O[C@H]6Oc7cccc8c7C(=O)[C@@]7(CSSCNC9=CC(=C3CN9)[C@@]1(C2)[C@H]4[C@@](O)([C@@H]6O)[C@@H]5O)C(O)=CC(Cc1cccc(CO)c1)=C[C@H]7C8=O	2356844268	NTAUPIGZERXGGN-UWFMAMLXSA-N	937.146	4.829	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(C=O)=COc1c(CSc3nncn3C)cc(Cl)cc12	587849104	ZQCCSNOKWHFODK-SFDCACGMSA-N	549.853	4.915	50	1	KJGF	
C=CCOc1cc(O)c2c(c1CC=C(C)C)[C@@H](NN)c1c(CC=C(C)C)c(C)c(OOOO)c(O)c1C2=O	2356675958	ISOQVZHSZBVJFH-VWLOTQADSA-N	526.586	4.801	50	1	KJGF	
C=CC(=C)[C@H](C[C@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@H](OC(=O)C=CC=CCCCCC)C[C@H]12)[C@H](OC(C)=O)O[C@H]3OC(C)=O)OO	2356747727	SHPSAYQITLDCQK-VZRCATHFSA-N	632.747	4.701	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H]4C(=O)C=C[C@@H]5[C@@H]([C@@H]4NC)[C@@H]3N5C(=O)CC3=CN[C](N)C=C3[C@H]2[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356816061	YXFDEMWIHUOOAV-RJCWPBOBSA-N	826.030	4.564	50	1	KJGF	
O=C(O)[C@@H]1CCCN1C(=O)c1cnc2c(SSc3cccc4cc(C(=O)N5CCC[C@H]5C(=O)O)cnc34)cccc2c1	204759289	PHHMBMRMSVDXMI-VXKWHMMOSA-N	602.694	4.961	50	3	KJGF	
COC(=O)[C@@H](CCSSCC[C@@H](NCCC(=O)c1sccc1C)C(=O)OC)NCCC(=O)c1cc(C)cs1	66252523	CQCBKTLAFODAQF-WOJBJXKFSA-N	600.850	4.696	50	1	KJGF	
CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@H](C)CCC(=O)NCCN(C)C)[C@@]13C)[C@H](OC(C)=O)C[C@@H]1CC3(CC[C@]21C)OOC1(CCC(C(=O)NCCN(C)C)CC1)OO3	95612886	SBDGPZKXHQPLJY-UEPJFKMZSA-N	805.067	4.993	50	1	KJGF	
C=C(C=CC=C(COCCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@H]1CCO)C[C@@]2(O)CCNC)CCC=C(C)C	2356358605	SIXWZWKCKRDBBQ-PTCSTGQESA-N	597.837	4.598	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CCC[C@@H]2CN(CCCOC)CC[C@H]21)C3	2356369742	HQIOAQBBPNPRPH-WDCSGHJKSA-N	798.930	4.779	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5C[C@H]1C[C@H](CO)[C@H](CCCO)[C@]52CC4=O)NC(=N)NC[C@H]3Cc1ccccc1CO	2356772701	GXYYXRANTAYTSQ-PNOASMGDSA-N	627.917	4.842	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](CCC(=O)O)(C(C#N)=C2N(C)c3ccccc3N2C)N1C(C)=O	963327891	BFRKXVLAZAAOHQ-FCWRUVEMSA-N	838.896	4.871	50	1	KJGF	
CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@H](OC(=O)[C@]23CCCC[C@@H]2CCC(=O)N3)C2(Cc3ccc(O)c4c3C[C@H](CCO)CO4)CCNCC2)OC(C)=O)CC[C@H]1O	2356779190	NXOGJQCEKHWTPE-HFHMSASISA-N	864.181	4.582	50	1	KJGF	
COc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=NNC(=O)OC(C)(C)C)Cc3ccccc3)oc12	253681689	CIEHEVRMPLLORM-GOTSBHOMSA-N	550.656	4.824	50	1	KJGF	
Cc1cc([C@@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587687676	HDXMZHMKVHHXKH-LOKFHWFJSA-N	586.893	4.654	50	1	KJGF	
CO[C@@H]1[C@@H]2C(=O)c3c(O)c(CC=C(C)C)c4c(c3O[C@@]23[C@H]2C[C@@]1(OC)C(=O)[C@@]3(CC=C(C)C=O)OC2(C)C)C(C)(C)[C@H](C)O4	2356582034	UMRUGVMKZFBRLT-IVERKMQKSA-N	608.728	4.975	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(C(O)=CC(Cc4cccc(CO)c4)=C[C@H]12)[C@H](CCCO)SSCNc1cc2c(cn1)CC[C@@H]1CCC[C@@]21C[C@]1(O)[C@H](O)[C@H](O3)O[C@H](CO)[C@H]1O	2356761534	NEMXVFFVSROUNB-YPVLTDPJSA-N	873.059	4.709	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc3c4c(c1O)OC[C@@H](C4)[C@H]1C/N=C(\N)N[C@@H](C(C)C)CSS[C@H]1CC[C@H](C3)[C@@H](O)CC(=O)CC2	150348396	OUHLPCWSTKODIP-VWYQSVBVSA-N	693.932	4.779	50	1	KJGF	biogenic,in-vitro
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O	150560833	DQAYLDZTKBLPGF-MHEUVVKCSA-N	875.895	4.865	50	1	KJGF	
CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)NN)c(C)n(S(=O)(=O)c4ccc(OCC)cc4)c3c3ccccc23)cc1	1772590333	GSBZPPGFALXVBL-UHFFFAOYSA-N	622.725	4.542	50	1	KJGF	
NC(=O)[C@H](Cc1c[nH]c2ccccc12)N(N)C(=O)[C@@H](CCCc1ccccc1)C[P@](=O)(O)[C@@H](Cc1ccccc1)NC(=O)CNc1ccccc1	26576253	BVONHINTCXADCU-ZKPVIWKPSA-N	708.800	4.973	50	1	KJGF	
COC(=O)C[C@@H]1C[C@H](C)O[C@H](c2c(O)c(CO[C@]3(C)C[C@@H]4O[C@@]45C(C)(C)[C@@H](Cl)CC[C@]5(C)[C@H]3C(=O)O)c(OC)c3c2[C@@H](OC)OC3=O)O1	211210223	GRTLMVCOFHTXMV-SDYRXQIXSA-N	697.174	4.923	50	1	KJGF	
COc1ccc(C2=C(NC(=O)CCl)Oc3ccccc3[C@@]23N[C@@H](C(=O)C(F)(F)F)Cc2ccccc23)cc1	962715013	SPYHVFRZBQTQNE-JIPXPUAJSA-N	542.941	4.701	50	1	KJGF	
Oc1cccc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3C[C@H](Cl)c2ccccc2)c1	1857765142	IEYDYHPFPKSECG-QFIPXVFZSA-N	511.051	4.680	50	1	KJGF	
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@@]31CC(=O)c2ccc3c(c2O1)CCCC3)C4(C)C	587532897	QTCGLQWETXKNOO-IAMIPSOQSA-N	518.650	4.506	50	1	KJGF	
COc1cc(OC)c2c(-c3ccc(Cl)cc3)c[nH]c2c1C(=O)NNC(=O)c1ccncc1Br	653703193	MBMLZKVRCKZHKV-UHFFFAOYSA-N	529.778	4.738	50	1	KJGF	
COc1cc2cc(c1O)CN1C[C@@](Cc3cc[nH]c(=N)c3)(CCNC(=N)NCSSCCCCCC[C@@H](O)C[C@H](OC(C)=O)CC2)CC1=O	2356380309	ACJIEBQRQIHNDZ-SHHYTYQISA-N	716.971	4.592	50	1	KJGF	
COC(=O)[C@]1(C)[C@@H](O)C[C@H](O)[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@@H](CC=CC(C)(C)OO)C(=O)O)CC[C@@]2(C)[C@@H]4CC[C@@H]13	2356655829	MDZACYBINFCJBT-NOQHIJGYSA-N	548.717	4.826	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@@]2([C@H]1O)[C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)CCC=C(C)CN[C@@H](C)CCOC	2356662281	JPBXWYMLMHUNMH-NQVAZDPGSA-N	660.937	4.529	50	1	KJGF	
O=C(Cn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21)N/N=C/c1cnn(-c2ccccc2)c1Cl	28226533	VXUUSFWOIHPKEG-XKJRVUDJSA-N	530.847	4.800	50	1	KJGF	
C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]3(CCCl)c3ccc(O)cc3O)c(O)c2C(=O)O1	962972163	QSCOAJCAYXPHSH-PCSIMMBESA-N	586.424	4.582	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@H]([C@@H]2Cc3c4cc(c(OCNC5CCCCC5)c3O[C@@H]2O)CC#Cc2c(ccc(O)c2OCO)CCC(=O)C[C@@H](O)CC4)CNC(=N)N1	2356669612	HUCDOLTYBVLQHS-DKYAKRNZSA-N	811.080	4.792	50	1	KJGF	
C[C@@H]1C=C(C=O)C[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](c2ccc(O)cc2)CC(=O)O[C@H](C)C1	2356672661	SBOUVKPLPSBCNP-OHJZMRQVSA-N	723.665	4.881	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@]2(CSSCNc4cc5c(cn4)CC[C@H]4CCC[C@]54C[C@@]4(O)[C@@H](O)[C@H](O3)O[C@H](CO)[C@H]4O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	85592379	IDTFKFJAHYDJHI-BXRBRKCRSA-N	814.979	4.568	50	1	KJGF	biogenic,in-vitro
[C-]#[N+]/C(=C/C(C)(C)N1CCN(C)CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1	230574758	CCNPBGMGMDSPQW-KHLYQPHASA-N	623.737	5.000	50	1	KJGF	
CC1=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(CO)[C@H]5OO[C@]52[C@H]1O)[C@]31CC(=O)c2ccc3c(c2O1)CCCC3)C4(C)C	587532893	QTCGLQWETXKNOO-DOSQPSDFSA-N	518.650	4.506	50	1	KJGF	
CCOOC(=O)c1cccc(NC(=O)N(C)[C@@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1	1772639905	CIAVNCKFBDNVGT-KRWDZBQOSA-N	504.518	4.858	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3CC[C@H](NC)[C@@H]4CN(C(=O)CC5=CN[C](N)C=C5[C@@H]2[C@]12Cc1cc5cc(CCCO)c(=O)oc5cc1O2)[C@@H]43	2356825129	KQRQLEHRTOOCFM-YHSWYINKSA-N	773.998	4.830	50	1	KJGF	
CC[C@@H]1C2=NC(=CC3=NC(=CC4=NC(=C5C(=O)OC(=O)C6=C(C)C(=C2)N=C65)[C@H](CCC(=O)OC)[C@@H]4C)C(C)=C3C(C)=O)[C@H]1C	2356873555	ZFSDATQRHLMLOS-HZVDNRATSA-N	594.668	4.897	50	1	KJGF	
COC(=O)[C@H]1CC[C@@H](I)[C@H]2[C@@H]1[C@H](C(=O)OC)[C@H](c1ccc(OC)cc1)N2c1ccc(C)cc1	95580019	PAMGFZSAGWTCPQ-ZYODCECPSA-N	563.432	4.726	50	1	KJGF	
C/C1=C/[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@@](=O)SC(=O)[C@]2(C)O	169306233	IOPJCAMLFOCAHK-YYNPKRSXSA-N	675.763	4.508	50	1	KJGF	
CC(C)(/C=C(\C#N)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCC(O)CC1	224329391	BAEZECRSOHKZLK-OILDRBDJSA-N	624.721	4.856	50	1	KJGF	
CCC(=O)O[C@]1(C(=O)SCI)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	27210488	ORHPIYWJUUELDF-XGQKBEPLSA-N	590.495	4.948	50	1	KJGF	
Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(C)c23)c(COc2ccc(B(O)O)c(C=O)c2)nn1C	1857747431	MUZZYPOVNNFUHN-UHFFFAOYSA-N	631.494	4.822	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=C(C=C(N)NC3)[C@@H]2[C@]12Cc1cc3cc(C[C@@H](CO)CCCO)c(=O)oc3cc1O2	2356872881	YDRUXKRCWSZJOW-FBBZUHMBSA-N	763.979	4.691	50	1	KJGF	
COc1cc2cc(c1O)CN1C[C@](Cc3ccnc(N)c3)(CC/N=C(\N)NCSSCCCCCC[C@H](O)C[C@H](OC(C)=O)CC2)CC1=O	85627375	ACJIEBQRQIHNDZ-AXJWHKOCSA-N	716.971	4.552	50	1	KJGF	biogenic,in-vitro
C[C@@H]1CC(C)(C)N[C@H](C[C@H](O[P@@](=O)(N(CCCl)CCCl)N2CCOCC2)c2ccccc2)O1	299805085	LQKJHUYQOOLBBZ-XMKSVBKKSA-N	522.454	4.857	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(OCC(=O)O)cc2)([C@@H](C)Br)N1	587672321	ZVNXWBYVUMUTCB-FKANQGBASA-N	501.190	4.613	50	1	KJGF	
C=C(C=CC=C(CO)[C@@]12CC[C@@]34C(=C(C)C=O)[C@@H](C=C[C@@H]3CCO)C[C@@](O)(CCNC)[C@@]4(CC1)[C@@H]2O)CCC=C(C)CNCC	2356396632	QKMOGRVTEZBLPA-QZQPCOJMSA-N	622.891	4.706	50	1	KJGF	
O=C(NCC(=O)N1c2ccccc2Sc2ccccc21)NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1Cl	98083599	AUYFIGJFYHRYFC-FGZHOGPDSA-N	513.406	4.874	50	1	KJGF	
N#C/C(=C\C1CC1)C(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1	1772583561	GRXYCWOHROJPJC-GRVBVBMHSA-N	536.636	4.897	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@@]2(CSSCNc4cc5c(cn4)CC[C@@H]4CCC[C@@]54[C@@H]4C=C[C@@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	2356647009	XHFIGIVRAKCNSK-UGLULIABSA-N	839.001	4.734	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@@H]4CN(C(=O)CC5=C(C=C(N)NC5)[C@@H]2[C@]12Cc1cc5cc(C6([C@@H](CO)CCO)CCCC6)c(=O)oc5cc1O2)[C@@H]43	2356868626	XDWVJIJENBUZQM-GJFGXVGBSA-N	901.161	4.971	50	1	KJGF	
CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]2c2ccoc2)[C@@]2(C)[C@@H]1[C@]13C[C@](O)(C[C@H]1OC(C)=O)OOC(C)(C)[C@H]3C[C@H]2OC(C)=O	2356387017	DQYDZOXSVLRFSU-QEFNNKGMSA-N	586.678	4.750	50	1	KJGF	
CN[C@H]1[C@H]2C=C[C@@H](C[C@H]([C@H](C[C@@H](OC(=O)[C@]34CCCC[C@H]3CCC(=O)N4)C3(Cc4ccc(O)c(OC)c4)CCNCC3)OC(C)=O)CC[C@](C)(O)CSS2)[C@H]1O	85596705	TZXMBCFYGWMMLU-XKFQMCENSA-N	818.112	4.822	50	1	KJGF	biogenic,in-vitro
CN1C(=O)[C@@]2(C(C#N)=C(N)OC3=C2C(=O)CC(CCCBr)(CCCBr)C3)c2ccccc21	103194946	BOQIAMZTMAOHFS-XMMPIXPASA-N	563.290	4.578	50	1	KJGF	
NC1=C(C=O)[C@@]2(c3ccccc3O1)c1ccoc1C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21	963190929	RVLBTQKVMIRPFU-XYFQYJLHSA-N	548.551	4.545	50	1	KJGF	
O=C(CCCC[C@@H]1CCSS1)NCc1cn(CCCCOc2ccc3ccc(=O)oc3c2)nn1	1857632516	ZOWNEYCAJDYRTM-OAQYLSRUSA-N	502.662	4.574	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@@]12Cc1cc3cc(CCCO)c(=O)oc3cc1O2	2356293839	QGEXEVVTIJIPQY-QCTDSQQFSA-N	746.952	4.565	50	1	KJGF	
CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@H](CC(=O)OO)[C@H](C)C[C@@H]1C)[C@@H]1O[C@](C)([C@]2(O)O[C@](CC)([C@H](C)O)C[C@H]2C)C[C@H]1C	2356393804	TUKSVVJYALUTJH-RKBOLSCNSA-N	614.817	4.509	50	1	KJGF	
CCCCCC[C@](C)(O)[C@@H]1Cc2c(cc3c(c2OC)C(=C2CCC(=O)[C@@H](c4ccc5c(c4)=CCN=5)C2)C(C=O)=C(C(=O)OCC)O3)O1	2356819248	FANDSZUOCNOXFV-CENWTBGRSA-N	641.761	4.833	50	1	KJGF	
COc1ccc([C@H]2C(C#N)=C(/N=C/c3ccc([N+](=O)[O-])cc3)Oc3nc(Nc4ccc(S(N)(=O)=O)cc4)sc32)cc1	84711206	BLHLNMCJQYEUIL-GISVKQOSSA-N	588.627	4.829	50	1	KJGF	
Cc1cc([C@@]2(CCl)Oc3cc(O[C@@H]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-c1ccc(OC(F)F)c(Cl)c1	587288903	KFCVNWDNEIUROG-DPCMOAADSA-N	764.558	4.693	50	1	KJGF	
Cc1cc2c(cc1O)[C@](CBr)(c1scc(Br)c1Br)N[C@H](C(=O)O)C2	963523284	GXACPQIDHLNEDO-MEDUHNTESA-N	540.071	4.525	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@@H]6CC[C@@](CO)(C[C@H]61)[C@H](CCCCO)[C@]52CC4=O)CCNC(=N)N3	2356737514	YNYPMZSGOYLUID-PAIYQYBASA-N	547.831	4.661	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(C[C@H]([C@@H]3CNC(=O)C34CCCCC4)C=C[C@@H]1CNC)O2	2356827658	INYNKHCCDLVJFM-OZGQXQCGSA-N	977.121	4.648	50	1	KJGF	
CCOC(=O)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CCCC[C@@H]1CCSS1	28529410	GIFBAFURCARVOB-FSSWDIPSSA-N	601.629	4.854	50	1	KJGF	
O=C(CC[C@]1(CCOC(=O)Nc2cc(Cl)ccc2Cl)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1	68207336	CDJAMDSQDQABAY-NRJDEFJFSA-N	612.551	4.988	50	1	KJGF	
O=C1c2cccc3c2C(=O)[C@]2(CSSCNc4cc5c(cn4)CC[C@H]4CCC[C@@]54[C@H]4CC[C@]5(CO)O[C@@H](O3)[C@H](O)[C@@]4(O)[C@@H]5O)C(O)=CC(Cc3cccc(CO)c3)=C[C@H]12	85592377	SMDSBBPMBFOKKF-RTBKDAGQSA-N	841.017	4.958	50	1	KJGF	biogenic,in-vitro
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CBr)c(CCN3C(=O)c4ccccc4C3=O)c2c1	587616597	FLUXZOBKHBPCQK-UHFFFAOYSA-N	613.446	4.619	50	1	KJGF	
COc1cc(C(=O)NCCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC	14953164	DSRWIKGFKWYMAF-UHFFFAOYSA-N	534.657	4.963	50	1	KJGF	
C#CCOC(=O)[C@@H]1CCC[C@H]1[C@@H]1C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O1	95602183	AJANTIZONOIPFL-OZUMBJIGSA-N	527.702	4.727	50	1	KJGF	
CC(C)(O)/C=C\C[C@](C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@H]([C@]3(C)CC[C@H]([C@@](C)(O)C/C=C\C(C)(C)OO)O3)O2)O1	95913311	QLFRXAKUUDRERJ-KCQRCGAOSA-N	540.738	4.843	50	1	KJGF	biogenic,in-vitro
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@H](O)N[C@@](CCNC)(CCOC)Cc2cccc(c2)C1	2356742460	VAUOFUJEIWKBPI-WTZKZNCQSA-N	846.163	4.854	50	1	KJGF	
CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CC=C[C@H]([C@H]3CNC(=O)C34CCCC4)C1)O2	2356818821	DWUPVBBRUFWXJX-LHYGWSTLSA-N	920.025	4.812	50	1	KJGF	
CC(=O)OCC(=O)N(/N=N/c1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Br	72178093	PWKNTGLFTMPBQS-FMQUCBEESA-N	545.100	4.623	50	1	KJGF	
Cc1cc(Cl)nc2ccc3c(=O)c(C(=O)NN4C(=O)[C@@H](Cl)[C@H]4c4ccccc4Cl)c[nH]c3c12	103211608	PSFVNRKCRXLXFJ-AZUAARDMSA-N	501.757	4.527	50	1	KJGF	
Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3NCCC(=O)OCc3ccccc3)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(C)c1=O	195955979	PZBOXGPUGKTJHD-PLAIFVNNSA-N	766.075	4.828	50	1	KJGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Br)cc1)(c1ccc(CNC(=O)CCl)o1)O2	587373257	SOUNCGUIJGYQNX-QHCPKHFHSA-N	503.780	4.697	50	1	KJGF	
Cc1ccc(S(=O)(=O)n2ccc([C@]3(CCl)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)cc1	587606386	HOARQEJDXXYXJL-OZXSUGGESA-N	509.967	4.835	50	1	KJGF	
COc1cccc([C@H]2C[C@H](C(=O)NCCSSCCN(C)C)CN(S(=O)(=O)c3cc(Cl)c(O)c(Cl)c3)C2)c1	618017274	LCPUHJIAMUVTCI-OALUTQOASA-N	622.662	4.561	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@@H](CO)CCCO)c(=O)oc5cc1O2)[C@@H]43	2356299430	CZPLUNNNYPVBJJ-CUJQGWIKSA-N	829.054	4.871	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2CCC(=O)[C@H](c3ccc4[nH]ccc4c3)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CC=C[C@@H]2CNCC[C@@H]21)C3	2356358689	UTIRHNIOUOXFQP-UPTZHQEKSA-N	694.781	4.588	50	1	KJGF	
CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@H](CC(=O)OO)[C@H](C)C[C@@H]1C)[C@@H]1O[C@](C)([C@]2(O)O[C@](CC)([C@H](O)CC)C[C@H]2C)C[C@H]1C	2356704363	QYWGMFHIXAJJEG-UZMVFKIFSA-N	628.844	4.899	50	1	KJGF	
CC(C)[C@@H]1CSSC[C@H]2[C@@H]3Cc4c5cc(c(c4O[C@@H]3O)OCNC3(CC#C[C@@H]2NC(=N)N1)CCCC3)CC#Cc1c(ccc(O)c1OCO)CCC(=O)C[C@@H](O)CC5	2356755419	JANHFIBARDTCBU-KJWHFMGVSA-N	833.086	4.548	50	1	KJGF	
C[C@]1(O)CCC[C@@H]2c3c(c4c5oc6c(c(=O)c5c3OC3CCCC3)[C@H](c3ccc(NO)cc3)C=C[C@]6(O)C[C@](CO)(NC(=N)N)CSS[C@@H]4CO)O[C@H]21	2356766156	MLUCUBPKSJRFCH-ORNAQFFVSA-N	766.939	4.617	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2	195156384	DNVOYJNQXFVIDS-ACAJQKFFSA-N	770.367	4.526	50	1	KJGF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(CBr)c1cccc(Br)n1	963064167	JUPMBQCDNHDJBT-RPPIVITFSA-N	609.315	4.961	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)[C@H](CCCO)C(CCCO)=C[C@H]2CN(CCCOC)CC[C@H]21)C4	2356367780	FEOFLTSIOCKXJW-NAXVXNNVSA-N	983.165	4.621	50	1	KJGF	
CC1(C)[C@H](Br)CC[C@]2(C)C3=CC[C@](C)([C@H](Br)COS(=O)(=O)O)C[C@@H]3[C@H](O)C[C@@H]12	2356658114	GRKSCRUIKNMSSP-ZNHNGEMDSA-N	544.346	4.883	50	1	KJGF	
COC(=O)[C@H](CSSC[C@H](NCCC(=O)c1ccc(Br)cc1)C(=O)OC)NCCC(=O)c1ccc(Br)cc1	72113978	SPGFDCWIQTUXOU-VXKWHMMOSA-N	690.476	4.701	50	1	KJGF	
COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@@H]([C@@H]1CSSC[C@H](C(C)C)NC4=N[C@@H]1CCN4)C3)CC[C@@H](O)CC(=O)CC2	85626482	XBVRUEWCPKGCMX-APMIDODGSA-N	693.932	4.794	50	1	KJGF	biogenic,in-vitro
COc1cc2c3c(c1)O[C@@](c1ccc(Br)cc1)(c1ccc(CNC(=O)CCl)o1)[C@@H](C2)C3=O	587419059	RYWLYZYBDBVECL-MHECFPHRSA-N	516.775	4.597	50	1	KJGF	
CC[C@@H]1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@H](OOC[C@](O)(Cc1ccc(O)c3ccc(O)cc13)[C@H](O)[C@H](O)[C@H](O)CO)[C@]1(CCC[C@@H]([C@H]3CNC(=O)C34CCCC4)C1)O2	2356811173	BEXUDGXMJBFPBH-IFTLPJRXSA-N	922.041	4.653	50	1	KJGF	
Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(CBr)c1cccc(S(C)(=O)=O)c1	963917481	WMKWARXXGBZVPL-CLOONOSVSA-N	552.487	4.674	50	1	KJGF	
CC(C)[C@@H]1OC(=O)[C@@H](C)[C@H](CCC[C@H](C)Cl)OC(=O)c2csc(n2)[C@H](O)COC(=O)c2csc1n2	205660848	MBWMZYZBCQWQOJ-JQJKNKOQSA-N	545.079	4.703	50	1	KJGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(NC(=O)C(Cl)Cl)=C(Cl)C(=O)c1ccccc12	587689324	RTPUUZZGVDTFLL-BTKVJGODSA-N	532.624	4.933	50	1	KJGF	
O=C(COc1ccc(N2C(=O)[C@H](Cl)[C@@H]2c2ccc([N+](=O)[O-])cc2)c2cccnc12)N/N=C1\C(=O)N(CN2CCCCC2)c2ccccc21	1911576284	JDLNIRHUVAQGAA-QZROSBQLSA-N	668.110	4.528	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(c(CO)c3c(c2O[C@@H]2CCCC(O)(O)C2)C[C@H]([C@]2(O)CCC[C@@H]4CN(CCCOC)CC[C@H]42)O3)O1	2356369557	HDVYCGVHEUVVEY-VUJDOOPKSA-N	899.047	4.773	50	1	KJGF	
O=C(CC(=O)Nc1ccccc1)NN[C@@H](c1cc(/N=N/c2ccc(Br)cc2)ccc1O)P(O)O	102956998	QHDLUUUQPFUOKO-VQAHOFKPSA-N	546.318	4.515	50	1	KJGF	
C[C@H](Oc1ccc([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1)C(=O)NN	587330445	BQWOAMRYMNYUDG-OVUPDTRSSA-N	512.537	4.591	50	1	KJGF	
CSc1nc(N(CCc2ccccc2)C(=O)OCCN2CCN(C)CC2)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	1772620784	ZGSCAJRARQXTCZ-SANMLTNESA-N	594.185	4.961	50	1	KJGF	
COc1cc2c(Oc3ccc(CC(=O)N/N=C/C(C)C)cc3F)ccnc2cc1OCCCN1CCOCC1	299831287	YJXFLNFIHOEJEG-BIZUNTBRSA-N	538.620	4.576	50	1	KJGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(CCCCCCl)c1ccc(C)c(F)c1	962039507	ANMVRYZILIVFIH-NGCAANIMSA-N	594.127	4.869	50	1	KJGF	
CCOC(=O)c1c(NC(=O)CCl)oc(C)c1[C@]1(C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962954247	JAFRUGVLGCCMBO-QHCPKHFHSA-N	528.955	4.876	50	1	KJGF	
CC[C@H]1CCC(=O)CC(=O)C=Cc2cc(OC)c(O)cc2[C@H]2C=C[C@H]1SSCC1=CC2=CN[C@@H]1N	2356833917	JYNREMMHPGHAQH-GPWXLVDESA-N	512.697	4.864	50	1	KJGF	
COC(=O)[C@@H](CSSC[C@H](NCCC(=O)c1ccc(Cl)s1)C(=O)OC)NCCC(=O)c1ccc(Cl)s1	66263144	IFOPMAKRULKQSE-OKILXGFUSA-N	613.632	4.606	50	1	KJGF	
COC(=O)[C@@H](CSSC[C@@H](NCCC(=O)c1ccc(Br)cc1)C(=O)OC)NCCC(=O)c1ccc(Br)cc1	72113979	SPGFDCWIQTUXOU-FGZHOGPDSA-N	690.476	4.701	50	1	KJGF	
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(OC(=O)c1ccco1)C(=O)CCl	299809674	MCMFCFJBMGDFKH-NIHOMJOISA-N	504.982	4.600	50	1	KJGF	
N#CC1=C(N)n2nc(-c3ccc(Cl)cc3)cc2N[C@]1(c1ccc(N2CCOCC2)cc1)C(F)(F)F	621477909	YTPVVGRSNVHAMG-QHCPKHFHSA-N	500.912	4.574	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)Cc3c[nH]c(=N)cc3[C@@H]2[C@]12Cc1cc3cc(C[C@@H](CO)CCO)c(=O)oc3cc1O2	2356294267	AUYIDYILIDGIFE-YYXYKFSTSA-N	747.936	4.728	50	1	KJGF	
CC1=C[C@@H]2C(=O)c3cccc4c3C(=O)[C@@]2(CSSCNc2cc(ccn2)[C@]2(CCC3(CCCC3)C2)C[C@@]2(O)[C@H](O)[C@H](CO)O[C@@H](O4)[C@@H]2O)C(O)=C1	2356741650	GGJRUOPQENRKFV-CMOSABIFSA-N	736.909	4.851	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3CCC(=O)[C@@H](C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c2c(c(CO)c2c3[C@@H]3C=CC[C@](C)(O)[C@H]3O2)O1	2356768289	MQLNMXXRSOJHQA-QCXMJNNFSA-N	695.765	4.848	50	1	KJGF	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1	15987885	CCXPPBRHCHECEM-RHANQZHGSA-N	507.623	4.979	50	1	KJGF	
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(OC(=O)c1ccco1)C(=O)CCl	40651376	MCMFCFJBMGDFKH-KXFQXVLOSA-N	504.982	4.600	50	1	KJGF	
C[C@@H]1O[C@H](C=C=CBr)C[C@H]2O[C@@]3(C[C@@H]2Cl)O[C@@H](C[C@@H]3Br)[C@@H]1Br	2356313005	PVIUYMGCQVXTIT-VDYKPSPISA-N	521.471	4.636	50	1	KJGF	
CCOC(=O)CCc1cc2ccoc2c2c1O[C@@]13C=C[C@H]4SSC5(CCCC5)[C@@H](CC[C@H](C)CCC[C@H](O)[C@@]4(O1)[C@@]1(O)C[C@@H]4C=C[C@H](O)[C@H](CO)[C@H]4[C@@]3(O)[C@H]1O)NCCO2	2356359815	SXETYULRCHAYJJ-AICKETNUSA-N	872.112	4.715	50	1	KJGF	
COC(=O)C[C@@H]1C[C@H](C)O[C@H](c2c(O)c(CO[C@]3(C)C[C@@H]4O[C@]45C(C)(C)[C@H](Cl)CC[C@]5(C)[C@@H]3C(=O)O)c(OC)c3c2[C@@H](OC)OC3=O)O1	2356394807	GRTLMVCOFHTXMV-NUJPYAOXSA-N	697.174	4.923	50	1	KJGF	
COc1ccc2c(c1OC)[C@](CBr)(c1ccc(S(=O)(=O)N3CCCCCC3)cc1)N(C)[C@@H](C)C2	962618244	DDQRLASPPDSFSU-SIBVEZHUSA-N	551.547	4.783	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCc2c(cc[nH]c2=N)-c2cc(cc(N)n2)CC[C@@H]2O[C@@]2(CCCO)C(=O)O[C@@H]1C3	2356650337	AXZSVODTZNWWPW-QSAAFCKMSA-N	706.843	4.692	50	1	KJGF	
C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@H](/C(C)=C\CO)[C@H](O)C[C@@H]%10O[C@@H]9C[C@H](C)[C@@H]8O[C@@H]7C[C@@H]6O[C@]5(C)CC=C[C@@H]4O[C@@H]3C[C@H]2O1	253915843	UJQILEWLFZXTGQ-DKXUOSGPSA-N	899.128	4.900	50	3	KJGF	
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NC1CCC(CC2CCC(NC(=O)/C(C#N)=C/c3ccc(O)c(O)c3)CC2)CC1	5844733	VEPQEAOWDILSHB-KOJZRSEWSA-N	584.673	4.763	50	1	KJGF	
O=C(N/N=C/c1ccccc1Br)c1ccc(C(=O)N/N=C/c2ccccc2Br)cc1	49694613	MTOKEDHISZRNOG-BKHCZYBLSA-N	528.204	4.739	50	1	KJGF	
CCCC[C@@]1(c2ccc(F)c(B(O)O)c2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21	963187334	CYBAVSZYNQMPRN-RYCFQHDISA-N	583.421	4.793	50	1	KJGF	
CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](C(=O)OC)([C@@H](Br)C(=O)c2ccccc2)N1C(C)=O	963328208	DZLNLXCIXHYHJW-KVNWFPRLSA-N	838.686	4.505	50	1	KJGF	
COc1ccc2c(c1OC)[C@@](CBr)(c1cc(O)ccc1O)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963729941	LGMCGYSCIQOCFH-MUUNZHRXSA-N	565.420	4.502	50	1	KJGF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)CN(C)C(=O)[C@@H](N)Cc1ccccc1)C(C)(C)C	1857545776	VXPIZJWFAYQVAD-LHRYPWKCSA-N	923.125	4.791	50	1	KJGF	
CNCc1ccc(CO)c(C[C@@H]2CNC(=N)N[C@]23CCCC2=C4C[C@H]5C[C@H](CO)[C@@H](CCCO)[C@@]4(CC2=O)[C@@]5(C)CCSSC3)c1	2356651546	RJHAAFQEDIIWOP-WEXPWLSHSA-N	670.986	4.562	50	1	KJGF	
COc1cc(C[C@@H]2[C@H](O)CSSCc3cc(O)c(O[C@@H]4CCC[C@H](CCCO)C4)cc3CC[C@H](OCO)C[C@@H]2O)cc(OC)c1O	2356775060	GUACWZSDWYKWTP-AVCBTUHLSA-N	682.898	4.959	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCC2=C(N)N[C@H](Cn4cc5cc[nH]c5c4)C=C2[C@H]2C=C(C=C(N)N2)CC[C@@H]2O[C@]2(C)C(=O)O[C@@H]1C3	2356871630	YCRLHIVWPTUFAE-UPNOSXJGSA-N	784.961	4.885	50	1	KJGF	
Cc1ccc(S(=O)(=O)NC2=C(C#N)[C@H](c3ccc(Cl)cc3)c3sc(Nc4ccc(S(N)(=O)=O)cc4)nc3O2)cc1	102007315	YQVDFGAMRJKWJP-QFIPXVFZSA-N	614.130	4.734	50	1	KJGF	
COc1ccc(C[C@H]2NC(=O)/C=C\C[C@@H]([C@H](C)[C@@H](O)[C@@H](Cl)c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1Cl	169368819	TVIRNGFXQVMMGB-RCEMTVSKSA-N	691.649	4.935	50	1	KJGF	
COC(=O)c1ccc2c(c1)c(NC[C@H](O)CNC(=O)CCC(=O)O[C@@H]1O[C@@H]3O[C@@]4(C)CC[C@H]5CCC[C@@H]([C@H]1C)[C@]53OO4)c1c3ccccc3nc-1n2C	473121115	FMFFFIZLPWRISC-ZZFCOJNVSA-N	730.815	4.792	50	1	KJGF	
COc1ccc([C@@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(OC)c1OC	587674085	SPFIBULTSBCUOT-PRWKNARSSA-N	503.206	4.787	50	1	KJGF	
O=C(CCCC[C@H]1CCSS1)NCc1cn(CCCCOc2ccc3ccc(=O)oc3c2)nn1	1857632515	ZOWNEYCAJDYRTM-NRFANRHFSA-N	502.662	4.574	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C=C[C@H](NC)[C@@H]4CN(C(=O)Cc5c[nH]c(=N)cc5[C@@H]2[C@]12Cc1cc5cc(C[C@H](CO)CCCO)c(=O)oc5cc1O2)[C@@H]43	2356299431	CZPLUNNNYPVBJJ-MGZVILPSSA-N	829.054	4.871	50	1	KJGF	
COc1ccc(N/C(C#N)=C2\C(=O)c3ccccc3[C@]23c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)cn1	962626488	JTHBXDGYUBJEQS-BIDQMWELSA-N	594.624	4.869	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@@H]1O)[C@H]1C(=C(C)C=O)[C@@H](C=C[C@@H]1CCO)C[C@]2(O)CCNC)[C@@H]1CC=C(C)[C@@H](O)N[C@@H](C)Cc2cccc(c2)C1	2356712858	QBDJDQDPODKORV-AYOZPEMJSA-N	714.988	4.883	50	1	KJGF	
CCn1cc2c(nc(NC(=O)Nc3ccc(N(CCCl)CCCl)cc3)n3nc(-c4ccco4)nc23)n1	26648128	XHYAURQQCDPPEC-UHFFFAOYSA-N	528.404	4.682	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@H]3CCC4=C[C@@]5(C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl)c1[nH]cnc1C[C@H]1C(=O)N2CCC[C@H]2C(=O)N15	963218729	IXNZZZSREGWRDU-GSBXETFYSA-N	737.681	4.677	50	1	KJGF	
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(OC(=O)CCC(=O)OC(C)(C)C)C(=O)CCl	34804638	ATRIUXCDTABZSH-BYPLPXORSA-N	567.094	4.815	50	1	KJGF	
NCCCCNC(=O)c1cc(NC(=O)c2nc(NC(=O)CCCC(=O)Nc3ccc4oc(C(=O)N5C[C@H](CCl)c6ccc(O)cc65)cc4c3)c[nH]2)c[nH]1	95535798	PEBUGKDFGBHDSR-NRFANRHFSA-N	744.209	4.641	50	1	KJGF	
COC(=O)[C@@H]1C[C@H]([C@@H](C[N+](=O)[O-])c2ccc(O[Si](C)(C)C(C)(C)C)cc2)C(=O)N1C(=O)OC(C)(C)C	195498895	VYYXNFIMASURES-AABGKKOBSA-N	522.671	4.756	50	1	KJGF	
CC=C(C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@]1(O)CCl	2356510793	LVKYZGSDOJEYHI-DJFRJLEISA-N	549.016	4.829	50	1	KJGF	
CC(=O)O[C@@H]1C[C@H](O)CC[C@@]2([C@@H](C)O)C#C[C@H]3CCC[C@@]4(C[C@@H](CCN4)Oc4cc(c(CO)cc4O)C[C@H]31)[C@H]1CC[C@@H](CN1)SSCC1(CCCCC1)NC(=N)NC2	2356638529	HYTXTCKRJRALLU-MIFNCIOBSA-N	842.182	4.892	50	1	KJGF	
CC(C)(C)c1ccc(Oc2cccc([C@@H]3S[C@@H](CC(=O)NNc4ccccc4)C(=O)N3[C@@H](CO)C(=O)O)c2)cc1	27844033	SNKLWHHZHBVVER-VBOOUTDYSA-N	563.676	4.698	50	1	KJGF	
CCN(CC)S(=O)(=O)c1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587605890	FKOJQWCYQLNHNY-RCZVLFRGSA-N	546.439	4.675	50	1	KJGF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(C)(C)C	1857560547	JOFQASHOJZNENS-CHSWCHKYSA-N	903.135	4.887	50	1	KJGF	
Cc1c(C(=O)CCc2ccccc2)c(O)c2c(O[C@@H]3O[C@H](CO)[C@]4(CC[C@H](C)[C@@H]5CCOC[C@]5(CCO)CSSCO4)[C@@H](O)[C@H]3O)cc(C(=O)O)cc2c1O	2356355163	DQEXUYQHODRFQV-SGZBXRTOSA-N	802.961	4.820	50	1	KJGF	
CC=C(C=O)O[C@@H]1CO[C@@H](O[C@H]2CC[C@]34C[C@@]35CC[C@]3(C)[C@@H]6[C@@H](C)C[C@@H]7O[C@@]6(O[C@H]7C(C)(C)OC(C)=O)[C@H](O)[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)[C@H](O)[C@@H]1O	2356434041	BWRWOLPTABXRGU-GZHZMIGNSA-N	730.936	4.819	50	1	KJGF	
COc1cc2cc(c1O)CN1C[C@@H](CCNC(=N)NCSSCCCCC[C@H]3CC[C@@](OC(C)=O)(CC2)C[C@H]3O)CC1=O	2356462368	OSYQDUGGACJBHT-ZWGSKESKSA-N	636.881	4.562	50	1	KJGF	
CCOC(=O)C1=C(C=O)C2=C3C[C@H](C(=O)[C@@H](CO)C3)c3cc4cc[nH]c4cc3CC[C@H](CO)COc3c4c(c(CO)c(c32)O1)O[C@H]([C@]1(O)C[C@H](CO)C[C@@H]2[C@H](CC)N(CCCOC)CC[C@H]21)C4	2356777957	IOFRUUJMIBOPOR-IUFRRVNGSA-N	927.101	4.701	50	1	KJGF	
COC(=O)N[C@@H]1[C@H](C)O[C@H](O[C@@H]2CC=C(C)[C@@H]3C=C[C@H]4[C@H]([C@@H](C)C[C@@H](C)[C@H]4O[C@@H]4C[C@H](OC(C)=O)[C@H](O)[C@H](C)O4)[C@]3(C)C(=O)C3=C(O)[C@@]4(CC(C=O)=C[C@H](O)[C@@H]4C=C2C)OC3=O)C[C@]1(C)[N+](=O)[O-]	2356837485	IMBHSYKBJVSLCR-PFPNDSNGSA-N	955.064	4.659	50	1	KJGF	
COc1ccc(/C=N/NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](C[C@H](O)[C@@]32C)[C@@]2(C)CC[C@@H](O)C[C@H]2C[C@H]4O)cc1	49808396	ZAXOSSVTSVSUHW-HELMPDKKSA-N	540.745	4.523	50	1	KJGF	
NC(=O)N/N=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1	49898525	JTNQSYWBLCNIBJ-SXRDUVPUSA-N	712.811	4.596	50	1	KJGF	
CC1(C)CN1P(=O)(NC(=O)OCC/N=C1/C(O)=C(Cl)/C(=N\CCOC(=O)NP(=O)(N2CC2(C)C)N2CC2(C)C)C(O)=C1Cl)N1CC1(C)C	95608484	GETOVEGRORMMSH-GKTLAHRSSA-N	753.562	4.944	50	1	KJGF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCSSCCN/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)C(=O)[C@@]12C	150556904	PVFCMRWCKBPHSD-PBACHWHCSA-N	804.896	4.711	50	1	KJGF	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@@]1(C)O[C@@H]1[C@@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(/C)C2	169361333	ZLUUPZXOPGORNG-APVKSZHWSA-N	784.394	4.916	50	1	KJGF	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl	253700393	WOFMFGQZHJDGCX-NIHOMJOISA-N	521.437	4.869	50	1	KJGF	
Cc1ccc(S(=O)(=O)n2ccc([C@@]3(CCl)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)cc1	587840882	NUMHINGAPSFTOK-IVZQSRNASA-N	511.844	4.952	50	1	KJGF	
COc1ccc2c(c1OC)[C@]1(c3ccccc3OC[C@H]1Br)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963732432	SXPWNBKIUMSAMS-FUFSCUOVSA-N	561.432	4.852	50	1	KJGF	
O=C(CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)O	1857613569	QINFNFLXIUXWMA-DWXUDQTOSA-N	914.796	4.660	50	1	KJGF	
CCCCCC[C@H](C)C=C(C)C=CC(=O)N[C@@H]1C[C@]2(C=C(Br)C(=O)[C@H](Br)[C@H]2O)O[C@H]1OC	2356604594	ARGVSNGVHWLCCB-AEKQXKCGSA-N	577.354	4.698	50	1	KJGF	
O=C[C@@H]1CCC[C@]12CC[C@]1(C2)C2=CCNC(=C2)NCSSC[C@@]23C(=O)c4c(cccc4C(=O)[C@@H]2C=C(Cc2cccc(CO)c2)C=C3O)O[C@@]23CC[C@@H]4C[C@@H]1[C@@](O)([C@H]2O)[C@@H](O)[C@@]4(CO)O3	2356811788	BGCTXHLFIZDEIV-PNAOFUETSA-N	925.135	4.973	50	1	KJGF	
C[C@H]1CC(C)(C)N[C@@H](C[C@@H](O[P@@](=O)(N(CCCl)CCCl)N2CCOCC2)c2ccccc2)O1	14243575	LQKJHUYQOOLBBZ-OYFQZXGASA-N	522.454	4.857	50	1	KJGF	
C[C@H]1Oc2ccc([C@@]3(CBr)c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C(=O)c3ccccc3)cc2NC1=O	963444079	FQJSFJPHXQMOAM-ICNYLWAKSA-N	574.431	4.678	50	1	KJGF	
Cc1cn([C@@H]2O[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)OCc2ccccc2)c1=O	170171211	GJLXPBUYTOEBFF-JGDRUYDSSA-N	634.919	4.732	50	1	KJGF	
CCCCCCc1ccc([C@@]2([C@H](C)Cl)Oc3cc(O[C@@H]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	587282852	BSYCSVCROQOPBE-SSULCRPTSA-N	669.167	4.542	50	1	KJGF	
CC(C)[C@H](Br)C(=O)Nc1cccc([C@@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c1	962674401	WQLQAXZPZUFLFS-CAVYSCNFSA-N	524.459	4.955	50	1	KJGF	
COC[C@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(C=CC[C@@H]2O[C@]3(C[C@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C=C(C)C(C)=CC=CC(C)=CC#N)OC)[C@H](O)C3(C)C)co1)N(C)C	2356549534	FRXOVDDVHJLWBQ-JTRRUYMSSA-N	929.206	4.572	50	1	KJGF	
N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCCC3)cc21	45506622	VZUXVMWAIPURDL-UHFFFAOYSA-N	501.395	4.516	50	1	KJGF	
C/C1=C\C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C/CC1)O[C@@](OC(=O)NCCCl)([C@@H]1CSC(=O)N1)C2	195080315	CHHHDCFJTWVFPK-BYTLWAAYSA-N	527.083	4.832	50	1	KJGF	
COc1cc(OC)c2c(-c3ccc(Br)cc3)c[nH]c2c1C(=O)NNC(=O)c1ccncc1Br	653703181	KYGFLIUYEJEVII-UHFFFAOYSA-N	574.229	4.847	50	1	KJGF	
O=Cc1cc([C@@H]2c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc(B(O)O)c1F	963086963	JYJGHNTZBGMEAI-UZNNEEJFSA-N	585.440	4.711	50	1	KJGF	
COc1cc(N2C(N)=C(C#N)[C@@H](c3ccc([N+](=O)[O-])cc3)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC	45256922	KLOZEGZXGABDJW-HSZRJFAPSA-N	504.543	4.561	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@H]1O)Cc1ccc(Br)cc1)C(C)(C)C	84757250	CQXJTSYFQUPNEK-TXSMYSBMSA-N	721.693	4.534	50	1	KJGF	
C/C(=N\NC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1	103288618	RMCSYMSOXUTNAW-FABQOPTDSA-N	564.554	4.742	50	1	KJGF	
CCC[C@@]1(CBr)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2	962970468	QFSBZDMSSXFFJX-CHGWPVNBSA-N	550.833	4.689	50	1	KJGF	
CCOC(=O)C1=C(C=O)C(=C2C[C@@H](c3ccc4[nH]ccc4c3)C(=O)[C@@H](CO)C2)c2c(OC)c3c(c(CO)c2O1)O[C@H]([C@]1(O)CCC[C@H]2CN(CCCOC)CC[C@H]21)C3	2356369744	HQIOAQBBPNPRPH-ZXSXQOESSA-N	798.930	4.779	50	1	KJGF	
COc1cc2cc(c1O)CN1C[C@@](Cc3cc[nH]c(=N)c3)(CCNC(=N)NCSSCCCCCC[C@@H](O)C[C@@H](OC(C)=O)CC2)CC1=O	2356380307	ACJIEBQRQIHNDZ-DTHISRBOSA-N	716.971	4.592	50	1	KJGF	
COC(=O)N[C@H](C(=O)NN(CC[C@@]1(Cc2ccccc2)C(=O)N([C@H]2c3ccccc3C[C@H]2O)C[C@H]1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C	84652260	UUCOHTKAVQHJKS-IQEGRXIQSA-N	719.883	4.833	50	1	KJGF	in-vitro
CCC1=[N+](c2c3c(cc4c(=O)cc(C)oc24)C[C@@H](OOC[C@@](O)(Cc2ccc(O)c4ccc(O)cc24)[C@@H](O)[C@H](O)[C@H](O)CO)[C@]2(CCC[C@@H]([C@@H]4CNC(=O)C45CCCCC5)C2)O3)C=C2N=CC=C21	150345556	SKAIQZCTCHKYQW-XMZKUSGNSA-O	935.060	4.953	50	1	KJGF	biogenic,in-vitro
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	196079221	ZLUUPZXOPGORNG-YHGNIDIASA-N	784.394	4.916	50	1	KJGF	
COC(=O)N[C@H]1[C@H](C)O[C@H](O[C@H]2C/C=C(\C)[C@@H]3C=C[C@@H]4[C@H](O[C@@H]5C[C@H](OC(C)=O)[C@@H](O)[C@H](C)O5)[C@H](C)C[C@@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-]	255219788	IMBHSYKBJVSLCR-DGHPTGBISA-N	955.064	4.659	50	1	KJGF	
COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(Cl)cc2)CC1	1857568942	VRLVWZJMGUUUAL-UHFFFAOYSA-N	508.066	4.782	50	1	KJGF	
C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@]3(C)[C@H](O)C[C@H](O)C(C)(C)[C@H]3CC[C@@]12C)OO	2356522265	BFAYWASUFSUKAN-GPFZHNCXSA-N	508.740	4.940	50	1	KJGF	
C[C@H](CC=Cc1ccccc1)[C@@H]1CN[C@H](O)[C@]2(O)[C@H](Oc3ccc4c(=O)c(-c5ccc(O)cc5)c(C(N)=O)oc4c3)O[C@H](C(=O)O)[C@H](O)[C@H]2OCSSC[C@@H]1c1cc[nH]c1	2356863219	UQAVWXCPMLCAJC-UVHNRYIHSA-N	859.976	4.658	50	1	KJGF	
C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@H](/C(C)=C\CO)[C@H](O)C[C@@H]%10O[C@@H]9C[C@H](C)[C@@H]8O[C@@H]7C[C@@H]6O[C@]5(C)CC=C[C@@H]4O[C@@H]3C[C@@H]2O1	253916053	UJQILEWLFZXTGQ-PPQZZVOPSA-N	899.128	4.900	50	3	KJGF	
CO/N=C(/Cc1ccc(OC)c(Br)c1)C(=O)NCCSSCCNC(=O)/C(Cc1ccc(OC)c(Br)c1)=N\OC	30741122	PZTWTGQZMZZEOJ-RYJWMXFHSA-N	720.506	4.633	50	1	KJGF	
C/C1=C\[C@@H](OC(=O)C2CCCCC2)C(=O)/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]2(CC1)[S@](=O)SC(=O)[C@]2(C)O	58589825	DDZYKANHDHWHFK-YGRKGRETSA-N	620.815	4.508	50	1	KJGF	
Cc1cc2c(cc1O)[C@@](CBr)(c1ccc(OCc3ccccc3)c3nc(O)ccc13)N[C@H](C(=O)O)C2	963521866	CVTJMWSSLBJBAM-RBISFHTESA-N	549.421	4.771	50	1	KJGF	
CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)[C@@H]1O[C@H](CC(=O)OO)[C@H](C)C[C@@H]1C)[C@@H]1O[C@](C)([C@]2(O)O[C@](CC)([C@H](C)O)C[C@H]2C)C[C@@H]1C	2356393802	TUKSVVJYALUTJH-MOFZDORXSA-N	614.817	4.509	50	1	KJGF	
C=C(C=CC=C(COCO)[C@@H]1CC[C@]2([C@H](CCCO)C(=C(C)C=O)CC[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)CN[C@@H](C)CCOC	2356662283	JPBXWYMLMHUNMH-SBYGKZIRSA-N	660.937	4.529	50	1	KJGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(S(=O)(=O)N3CCCCC3)cc1)CC2=O	587485889	JXSASEAAGMLNIL-XMMPIXPASA-N	522.461	4.775	50	1	KJGF	
N#C[C@H](C(=O)NCc1ccccc1)[C@]1(CCl)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963020573	QDXKQOASFSQTHA-BSYIANFGSA-N	575.452	4.863	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC2=C3CSS[C@H]4C[C@@H](C#CC2)[C@H](NC)[C@@H]2CN(C(=O)CC5=CN[C](N)C=C5[C@@H]3[C@]13Cc1cc5ccc(=O)oc5cc1O3)[C@H]42	2356810347	QDXXCNVAYLOYQU-XYBWYUDHSA-N	751.951	4.909	50	1	KJGF	
Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC2c3ccccc3-c3ccccc32)C(=O)NN)cc1	28130729	LTMQKWLROBVVOX-NDEPHWFRSA-N	578.735	4.667	50	1	KJGF	
C[C@@]12CCSSC[C@]3(CCCC4=C5[C@@H]6CC[C@@](CO)(C[C@H]61)[C@@H]1[C@H](CCCO)C=C[C@@H](C4=O)[C@@]512)CCNC(=N)N3	2356371322	JQLQDLMRSHPVKP-CCNJPGOJSA-N	571.853	4.683	50	1	KJGF	
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc([C@]3(CCl)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c2C)c1	587418779	VIFADKUVZKIRRY-DFHRPNOPSA-N	523.969	4.558	50	1	KJGF	
C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COP(=O)(c1ccccc1)c1ccccc1	43242204	OUSKNVXNNYEPAA-SETSBSEESA-N	584.609	4.544	50	1	KJGF	
CCOC(=O)C[C@@H](O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]42OO3)c1ccc([N+](=O)[O-])cc1	102097742	RNFYZAVKSVZRQU-GMSCJULQSA-N	505.564	4.814	50	1	KJGF	
CCOC(=O)C[C@@H]1[C@@H](COC(=O)NC)O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]1O[Si](C)(C)C(C)(C)C	195500665	BREOAZMLSWYFIF-RFEOYDEGSA-N	627.775	4.684	50	1	KJGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(S(=O)(=O)N3CCCCC3)cc2)N1	587840704	MPRQQOVZXVWIMN-IVZQSRNASA-N	560.327	4.936	50	1	KJGF	
Cc1ccc(S(=O)(=O)n2ccc([C@@]3(CCl)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)cc1	587840884	NUMHINGAPSFTOK-OYHNWAKOSA-N	511.844	4.952	50	1	KJGF	
COc1cc2c(cc1OC)[C@H](c1ccc(C(=O)Cl)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2	963805721	FPEKDBGVXNOFPA-VWLOTQADSA-N	502.954	4.921	50	1	KJGF	
CNCOc1c2cc(c3c1OC[C@H]([C@@H]1CSSC[C@@H](C(C)C)NC4=NCC[C@H]1N4)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	2356572513	CVSOQJQVNDHHBN-GMDYPXKRSA-N	737.001	4.644	50	1	KJGF	
CSSc1cccc(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	169366788	LZUDYJCEIKLHMZ-CEMBKFKISA-N	906.082	4.794	50	1	KJGF	
Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@]1(C)CCSSCc2c(cc[nH]c2=N)-c2cc(cc(N)n2)CC[C@@H]2O[C@@]2(C)C(=O)O[C@@H]1C3	2356742980	QFUAQSSBIZDZDH-KUTCBZRJSA-N	662.790	4.940	50	1	KJGF	
CC=C(C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3CCN3C(=O)CC3=C(C=C(N)NC3)[C@@H]2[C@@]12Cc1cc3cc(C[C@H](CO)CCCO)c(=O)oc3cc1O2	2356872886	YDRUXKRCWSZJOW-NMZJLPIISA-N	763.979	4.691	50	1	KJGF	
CS(=O)(=O)c1cccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587361473	USXAXQXMOLTJAM-GGAORHGYSA-N	505.361	4.584	50	1	KJGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CBr)CCCN1C(=O)c2ccccc2C1=O	587537340	CWMSMORRSBRBDC-QFQXNSOFSA-N	522.351	4.564	50	1	KJGF	
Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	587545685	SCTAYLCFWYGZMZ-NJHZRGNWSA-N	585.016	4.537	50	1	KJGF	
CC(C)(C)[Si](C)(C)OCCC[C@]1(C)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963706062	TZOXMNMJUSPZMD-IALVYGIMSA-N	526.750	4.817	50	1	KJGF	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C(\C#N)C(=O)Nc2nnc(Cc3ccc(F)cc3)s2)cc1	1911581106	GWBLXZHMYRAEJA-HMMYKYKNSA-N	534.594	4.890	50	1	KJGF	
CC(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)[C@H](O)C[C@H](O)C(C)(C)[C@H]3CC[C@]12C)OO	2356453897	PXTMVQBFYBHORD-CCMKZZABSA-N	508.740	4.940	50	1	KJGF	
C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1SCCCBr)c1ccc(NS(C)(=O)=O)c(F)c1	96286099	ZEJUVTNPECAICM-GFCCVEGCSA-N	572.444	4.908	50	1	KJGF	
Cc1cn([C@@H]2C[C@H](Br)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O	195517170	QMELSZUTQFHGEW-NXCFDTQHSA-N	547.449	4.905	50	1	KJGF	
Cc1ccc(CN2C=C(C(=O)NN)[C@]3(c4ccc(F)cc42)c2[nH]c4ccccc4c2C[C@@H](C(=O)O)N3C(=O)c2ccccc2)cc1	963441352	CRRICUQJDLTVFW-SVXHESJVSA-N	615.665	4.905	50	1	KJGF	
C=C(C=CC=C(CO)[C@@H]1CC[C@]2([C@H](CCCO)C3=C(C=O)CCC[C@@H]3C[C@]2(O)CCNC)[C@@H]1O)CCC=C(C)C	2356751596	UMDBVGPUJFGHBS-KOKVQJRLSA-N	555.800	4.950	50	1	KJGF	
CCCN(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)N[C@H](C)c1ccccc1	96903536	HAGFQPOBGCBAPU-HWFIVCMESA-N	737.987	4.987	50	1	KJGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1ccc(S(=O)(=O)N2CCCCC2)cc1	587606335	HCAQOKCMKYYJTM-BVAGGSTKSA-N	558.450	4.819	50	1	KJGF	
CCC=CC[C@H](Br)[C@H](C[C@@H]1O[C@@H](OC=C=CBr)C[C@@H]1OC(C)=O)OC(C)=O	2356693179	AIFQKRQNEPGCPM-KTFYBVNOSA-N	510.219	4.513	50	1	KJGF