smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc(/C=C2\C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCc1ccc(C(=O)O)cc1	15767604	SVMVUBXRVDWDAD-PDGQHHTCSA-N	506.511	4.783	10	50	KJCA	
CC(=O)N[C@H]1[C@H](N=[N+]=[N-])O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	59143517	XOOBJDMHDWWHLZ-HWVUQVAQSA-N	516.598	4.914	10	50	KJCA	in-vitro
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	4150546	BNEGXOKJAOSICZ-QNWVGRARSA-N	564.377	4.865	10	50	KJCA	
Cc1[nH]c2ccc(Br)cc2c1CCNC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	33354930	MYOJHWMUNXQSDT-UHFFFAOYSA-N	532.350	4.895	10	50	KJCA	
CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1	239174265	PQUCHGUJQDISOQ-ZRBLBEILSA-N	546.373	4.543	10	50	KJCA	
CC(C)CN1C(=O)/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC1=S	101130559	JEVVMKPDECXOMA-RCCKNPSSSA-N	540.114	4.532	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@H]1c1ccccc1OC	6354018	FKAYUKLALPFOJN-QPJBPQEWSA-N	562.091	4.868	10	50	KJCA	
O=C(O)CCCCCN1C(=O)/C(=C/c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	100762110	AUVPPHVDZOVXEE-GFMRDNFCSA-N	576.744	5.000	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(I)cc1	150627881	PNCGRHQOAQLDBK-PCCBWWKXSA-N	628.216	4.749	10	50	KJCA	
COc1ccccc1NC(=O)[C@@H](c1ccc(N(C)C)c(F)c1)N(CCOCC(C)(C)O)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C	2325850999	MSYMBLHODYOKRU-MGBGTMOVSA-N	698.858	4.993	10	50	KJCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccc(C)cc4)c4ccccc43)SC2=S)cc1OC	100836634	SAINAZIVMDMZBH-RQZHXJHFSA-N	573.696	4.812	10	50	KJCA	
NC(=O)c1c(NC(=O)CN2C(=O)/C(=C/c3ccc(Cl)cc3Cl)SC2=S)sc2c1CCCC2	1776428	BADPNZLHXOXERH-CHHVJCJISA-N	526.492	4.873	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1Cl	2917191	UBOLZUXQTVEIAD-LMSRTUJASA-N	550.055	4.998	10	50	KJCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)c(Cl)c1)C1(O[C@H]2c2cccc(F)c2)C(=O)c2ccccc2C1=O	18250092	YNUMYWPQVJUWII-HBMCJLEFSA-N	510.304	4.828	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]32)cc1	101414074	XEVKEAOOTIRCCP-BDTNDASRSA-N	505.448	4.709	10	50	KJCA	
CCCc1nnc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)s1	1775970658	ASWAJZNHMYMSOO-VWLOTQADSA-N	500.628	4.621	10	50	KJCA	
CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)O)C2=O)c2cc(Br)ccc21	16731992	PEMKBWSGRKJJBV-ZCXUNETKSA-N	511.463	4.812	10	50	KJCA	
C[C@H](NC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21)c1nc2ccccc2[nH]1	888090636	LUTDDJZEVYJWJZ-ADSBAMQRSA-N	518.621	4.932	10	50	KJCA	
COc1ccc(CN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4C)c4ccccc43)SC2=S)cc1	100872887	DJHYDMUJSMSWCY-IZHYLOQSSA-N	529.643	4.761	10	50	KJCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1C	2303331	YWTQXKAJPXAGCV-KURUZVKSSA-N	539.704	4.635	10	50	KJCA	
O=C(Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc1C2=O)c1ccc([N+](=O)[O-])cc1	104155116	JKTPTGKTNJOEMO-UHFFFAOYSA-N	536.456	4.783	10	50	KJCA	
CCN1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	33333302	VEYXOKWBRZFTAF-CJLVFECKSA-N	504.681	4.683	10	50	KJCA	
O=C1[C@@H]2[C@H](c3cccc(Cl)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Br)cc1	100434308	QLYVJQOGLHGYQB-ACRUOGEOSA-N	536.765	4.798	10	50	KJCA	
CN(C)c1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)cc1	23362646	FLGBZALBWKKGAT-LSYYVWMOSA-N	509.069	4.637	10	50	KJCA	
O=C(O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc12	109364260	WJBDIXJWKOWZDD-LJQANCHMSA-N	541.478	4.741	10	50	KJCA	
CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1	227020183	LUDNBEDYZWKYCU-OYUWMTPXSA-N	508.534	4.865	10	50	KJCA	
COc1cc(/C=C2\C(=O)N(c3ccccc3C)C(=S)N=C2O)ccc1OCc1ccc(C(=O)O)cc1	15012461	WABFLERBAUGCMM-MOSHPQCFSA-N	502.548	4.952	10	50	KJCA	
Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)C(=O)NC1=S	22135435	YHGHITWCAIJHOP-GZTJUZNOSA-N	511.353	4.547	10	50	KJCA	
Cc1ccc(CN2C(=O)/C(=C/c3c(NCc4ccco4)nc4c(C)cccn4c3=O)SC2=S)cc1	16713573	AJWPBUUJVWEYHA-BKUYFWCQSA-N	502.621	4.918	10	50	KJCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)C1(O[C@H]2c2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O	100414193	JXCDQZPILSWKLP-HBMCJLEFSA-N	537.311	4.597	10	50	KJCA	
CCN1C(=O)/C(=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c2cc(Br)ccc21	100871536	MZZMOVAIFOUHRP-VXPUYCOJSA-N	533.469	4.647	10	50	KJCA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)c(C)c3)C(=O)c3ccccc3C2=O)cc1	239174498	QDMWPZFGSSJWSC-VXNXHJTFSA-N	543.959	4.520	10	50	KJCA	
Cc1ccc(C)c(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)c1	16730346	LBQQXRCQFIWBJQ-FCQUAONHSA-N	503.605	4.653	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	150368658	HGKWBRCPSVBZIY-KMBIYUNPSA-N	637.512	4.795	10	50	KJCA	
Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21	16805525	JXKBKJNJLHHWMT-IZHYLOQSSA-N	513.644	4.794	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3cccc(Cl)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Br)cc1	101117352	QLYVJQOGLHGYQB-PWRODBHTSA-N	536.765	4.798	10	50	KJCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)cc1C	16730682	XVWDJELKLDSFJZ-FCQUAONHSA-N	503.605	4.653	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1Cl	101117357	QGULSHDXKFCOIL-BHDDXSALSA-N	506.341	4.997	10	50	KJCA	
O=C1Nc2ccc(S(=O)(=O)Nc3ccc(NS(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5)cc3)c3cccc1c23	2956775	WCYBTZISVRVQNJ-UHFFFAOYSA-N	570.608	4.726	10	50	KJCA	
CCOc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccccc3Cl)C4=O)CC2)c1O	14985705	FMBILMAHONCBTA-UHFFFAOYSA-N	506.002	4.563	10	50	KJCA	
COc1ccc(/C=C2\SC(N3CCN(C(=O)CCCN4C(=O)/C(=C\c5cccs5)SC4=S)CC3)=NC2=O)cc1	100353045	XUWPUDFAWGNXLC-ICZBVKINSA-N	598.797	4.553	10	50	KJCA	
Cc1c(Cl)cccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21	137808200	QHLBGHUSIMRSAN-BDTNDASRSA-N	506.341	4.997	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@H]32)cc1	169684158	JJFVBYQYOZEZDB-VSKRKVRLSA-N	505.448	4.709	10	50	KJCA	
O=S(=O)(O)c1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3nc(Cl)nc(Cl)n3)ccc2c1O	97943439	PXAHDGWGMUDBSR-CYYJNZCTSA-N	571.380	4.690	10	50	KJCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Br)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	100414727	ILPOXZUIIHPZKN-HBMCJLEFSA-N	536.765	4.798	10	50	KJCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)c3ccccc32)cc1	100836771	IWDZFXHWFIDKTJ-DQSJHHFOSA-N	603.722	4.902	10	50	KJCA	
Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c3ccccc32)c1	100837988	JERSUPMUUFVDHW-RFBIWTDZSA-N	595.706	4.554	10	50	KJCA	
C[C@H](NC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21)c1nc2ccccc2[nH]1	888090639	LUTDDJZEVYJWJZ-WWOZWPLTSA-N	518.621	4.932	10	50	KJCA	
COc1cc(NC(=O)c2ccc3c(c2OCC(F)(F)F)C(=O)c2ccccc2C3=O)cc(OC)c1OC	12418788	NNSNEKJCQZNTRW-UHFFFAOYSA-N	515.440	4.681	10	50	KJCA	
CC[C@H](C)N1C(=O)/C(=C/c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC1=S	5949835	KTKGJOCCIPRTRP-TYYMKKSVSA-N	540.114	4.674	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2188889	XDTSTILBSCRLIA-LMSRTUJASA-N	593.061	4.686	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	18123011	BADACNGLHQXBIU-FKBYEOEOSA-N	506.341	4.997	10	50	KJCA	
CC[C@H](C)N1C(=O)/C(=C/c2c(NC3CC(C)(C)NC(C)(C)C3)nc3ccc(C)cn3c2=O)SC1=S	2672067	BJIJDJKUTPXOAM-YLRSXTQRSA-N	513.733	4.724	10	50	KJCA	
CCN1C(=O)/C(=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c2cc(Br)ccc21	16732079	XUSNOLNWZFNILA-HNENSFHCSA-N	503.443	4.638	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8440374	WISGCVDJCIYGOU-GVMLUORFSA-N	593.061	4.686	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@H]23)cc1	96318801	JJFVBYQYOZEZDB-FKBYEOEOSA-N	505.448	4.709	10	50	KJCA	
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1	1535642527	LWXLECMNBTVASW-UHFFFAOYSA-N	510.589	4.562	10	50	KJCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3ccc4c(c3)OCO4)c3ccc(OC)cc32)S1	8444236	QKWOZJZKSQKOKL-UHFFFAOYSA-N	585.681	4.939	10	50	KJCA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCCCC4)C3=O)c3ccccc32)c(OC)c1	100871584	KETHVPXFOQFYQB-VHXPQNKSSA-N	537.663	4.593	10	50	KJCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)c3cccnc3)c3ccc(C)cc32)S1	8431969	CNSLZMLWOFFRCD-UHFFFAOYSA-N	526.661	4.905	10	50	KJCA	
O=C1/C(=C2/SC(=S)N(CCC(=O)N3CCCc4ccccc43)C2=O)SC(=S)N1CCC(=O)N1CCCc2ccccc21	150412056	YBEAWMLYTWFGCY-QPLCGJKRSA-N	636.846	4.658	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	2997149	HGVIEHZLXAKRFM-AYTQJLEDSA-N	555.700	4.806	10	50	KJCA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCc4ccccc4)C3=O)c3ccccc32)c(OC)c1	100871637	VBWCDBHFCSCTQK-QPLCGJKRSA-N	559.669	4.503	10	50	KJCA	
O=C(CCCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1ccc(C(=O)O)cc1	1217832	AGSCITYXEINWRX-SFQUDFHCSA-N	505.415	4.767	10	50	KJCA	
COc1ccc(CCN2C(=O)/C(=C/c3c(NCCc4ccccc4)nc4ccccn4c3=O)SC2=S)cc1OC	100737214	KYIPECMOKZDFLU-PLRJNAJWSA-N	572.712	4.810	10	50	KJCA	
O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cc(Cl)cc(Cl)c2O)C(=O)N1c1ccc([N+](=O)[O-])cc1	137905188	XERODKWCMJLGTL-IRFCIJBXSA-N	500.294	4.658	10	50	KJCA	
CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	2964038	RTHOPBLQLVSONN-GZTJUZNOSA-N	528.471	4.755	10	50	KJCA	
CCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(N(C)C)cc4)N(c4cccc([N+](=O)[O-])c4)O[C@H]3C2=O)cc1	229918079	WJWWTLYHMHXMSD-JIMJEQGWSA-N	516.554	4.501	10	50	KJCA	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	150398394	SADDWPGHUIPXPZ-MFOYZWKCSA-N	644.334	4.883	10	50	KJCA	
COc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N=C2O)cc(I)c1OC	2916251	PPEFAMGBVJCSSW-NTUHNPAUSA-N	528.755	4.633	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(Cl)c(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100534186	ZYJNHRKOXUVWMK-FKBYEOEOSA-N	506.341	4.997	10	50	KJCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1(O[C@H]2c2cccc(Cl)c2)C(=O)c2ccccc2C1=O	100434301	QLYVJQOGLHGYQB-HBMCJLEFSA-N	536.765	4.798	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(I)cc1	150627877	PNCGRHQOAQLDBK-PWRODBHTSA-N	628.216	4.749	10	50	KJCA	
O=C1N=C(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)S/C1=C\c1ccc(OCc2ccccc2)cc1	390834849	IDZFDRVAGQTRSL-BWAHOGKJSA-N	554.093	4.896	10	50	KJCA	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1C	101107349	BOVQGPWUTPNZPJ-ZRBLBEILSA-N	530.374	4.761	10	50	KJCA	
COC(=O)COc1c(Cl)cc(/C=C2/C(=O)N(c3cc(C)cc(C)c3)C(=O)N=C2O)cc1Br	1213865	YYOCZVNTNJUTHZ-VIZOYTHASA-N	521.751	4.778	10	50	KJCA	
CC(=O)[C@H](/N=N/c1ccccc1OCCOc1ccccc1/N=N/[C@H](C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	150341952	PUNNQKXGKNOLTB-GUWOHAPRSA-N	732.714	4.844	10	50	KJCA	in-vitro
O=C1/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC(=S)N1Cc1ccco1	33355604	PVWNQARRUSIUMG-CJLVFECKSA-N	564.092	4.669	10	50	KJCA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)c3ccccc32)cc1	100836777	JHBKJTKRUKHDRT-RQZHXJHFSA-N	589.695	4.512	10	50	KJCA	
CN(C)c1ccc(CN[C@@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(Cc3ccccc3)C2)cc1	102101965	HSYOUEWFBIBFDW-OFSOJUDTSA-N	565.684	4.853	10	50	KJCA	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc(I)c1OCC	2915663	VZHPHXMRMMPANV-OVCLIPMQSA-N	556.809	4.573	10	50	KJCA	
CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1	100770610	SVGPLFPEAINDGO-KUOTXRDYSA-N	539.704	4.715	10	50	KJCA	
O=C1[C@@H]2[C@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F	18122380	KXFPUEAMDGWNNW-ACRUOGEOSA-N	509.411	4.540	10	50	KJCA	
Cc1ccc(CN2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)cc3Cl)C(=O)c3ccccc3C2=O)cc1	239412340	SOMCRPCWQNGESI-ZRBLBEILSA-N	520.368	4.993	10	50	KJCA	
COC(=O)c1c(C)sc(C(c2cc(OC)c(OC)c(OC)c2)c2sc(C)c(C(=O)OC)c2O)c1O	12372128	HUDRGFYWNBSDAR-UHFFFAOYSA-N	522.597	4.617	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	150406917	LBZMHRWRZMDYLB-WOSHRIRTSA-N	642.734	4.750	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	101133336	JXCDQZPILSWKLP-PCCBWWKXSA-N	537.311	4.597	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(N3CCN(c4cccc(Cl)c4)CC3)nc12	102306417	FANKWEAKXOCBGT-XQNSMLJCSA-N	578.119	4.977	10	50	KJCA	
O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S	100295244	LNTZHIFEJSEMFA-APGQMXJTSA-N	576.544	4.583	10	50	KJCA	
Cc1c(N2C(=O)/C(=C3/C(O)=Nc4ccc(Br)cc43)SC2=S)c(=O)n(-c2ccccc2)n1C	1907912	WTDBGBVBRCQOKU-VLGSPTGOSA-N	527.425	4.625	10	50	KJCA	
COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C3/SC(=S)N(CCc4ccccc4)C3=O)CC2)cc1	101128794	OTXHVWLHCLITGM-SZXQPVLSSA-N	597.766	4.782	10	50	KJCA	
O=C1N=C(N2CCN(C3=NC(=O)/C(=C/c4cc(Br)ccc4O)S3)CC2)S/C1=C\c1cc(Br)ccc1O	150350552	MCIHGUMGUPHEBV-YZLQMOBTSA-N	650.374	4.881	10	50	KJCA	
CCOC(=O)c1c(COc2ccc(Br)cc2)n(C)c2cc(Br)c(O)c(CN3CCOCC3)c12	629256	VJHZGIZMZUTWAU-UHFFFAOYSA-N	582.289	4.997	10	50	KJCA	
COc1ccc(N2C(=O)c3cc(I)ccc3N[C@@H]2c2cccc(OC)c2O)cc1	668167	RRNPIVVZJQTFNG-NRFANRHFSA-N	502.308	4.785	10	50	KJCA	
CN(Cc1ccccc1)c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCc2ccccc2)C1=O	2283748	BPRIWDYTEFIURX-PTGBLXJZSA-N	512.660	4.775	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@@H]23)cc1	13304664	XEVKEAOOTIRCCP-FSSWDIPSSA-N	505.448	4.709	10	50	KJCA	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(Br)c1O	104024801	QALFRLNHALNJDD-VZUCSPMQSA-N	516.200	4.692	10	50	KJCA	
O=[N+]([O-])c1ccc(O)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc([N+](=O)[O-])ccc4O)c(O)c3c2O)c1	169715607	IBUQSYBHODCIAE-OGGGYYITSA-N	650.516	4.803	10	50	KJCA	
CN(Cc1ccccc1)c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O	13774337	BPRIWDYTEFIURX-NKFKGCMQSA-N	512.660	4.775	10	50	KJCA	
CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1	8951761	VLYYZHUVJGVZBG-NMWGTECJSA-N	525.696	4.805	10	50	KJCA	
O=C1[C@@H]2[C@H](c3cccc(F)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1	100443737	YNUMYWPQVJUWII-ACRUOGEOSA-N	510.304	4.828	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12	101128063	OARLUMXMHPCEIX-DMUURETOSA-N	560.745	4.842	10	50	KJCA	
CCCCN1C(=O)/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3c(C)cccn3c2=O)SC1=S	101128898	AHHZEWNVNSJJKK-OQKWZONESA-N	554.141	4.984	10	50	KJCA	
CCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2OC)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12	229895932	GLYIVPQFHSHVMY-GSDHBNRESA-N	539.584	4.709	10	50	KJCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C3CC3)c3cc(C)c(C)cc32)S1	8431817	FAZXAXOXCUSWGN-UHFFFAOYSA-N	503.667	4.915	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3cccc(Br)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1I	150639965	HZLFERFNCYBETC-PCCBWWKXSA-N	628.216	4.749	10	50	KJCA	
COC(=O)C[C@H](c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263586878	ZFRJGPNUPPSFLC-LJQANCHMSA-N	567.978	4.823	10	50	KJCA	biogenic
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c2ccccc21)NCCc1ccccc1	100872902	MNKDJEMOWXNYCC-IZHYLOQSSA-N	548.089	4.817	10	50	KJCA	
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\c1c(C)nn(-c2ccc(I)cc2)c1O	16672009	KAIXNYZWTHHBTO-MTJSOVHGSA-N	512.351	4.914	10	50	KJCA	
CCCc1nnc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)s1	1772500391	ASWAJZNHMYMSOO-RUZDIDTESA-N	500.628	4.621	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1	6353986	TVNLBAMFFHFQDY-ABBNRAPFSA-N	511.647	4.514	10	50	KJCA	
COC(=O)C[C@@H](c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253402083	GAIKJOGQIJBQEV-DEOSSOPVSA-N	623.058	4.983	10	50	KJCA	biogenic
COc1cc([C@@H]2[C@H](C(C)=O)N3c4c(cccc4OC(C)=O)C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc(OC)c1OC	229922302	FDWXBXCYVDUYBC-IARZGTGTSA-N	567.594	4.660	10	50	KJCA	
Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21	16731957	IVSQEHJZDHZRDY-LNVKXUELSA-N	503.605	4.653	10	50	KJCA	
O=C(O)CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S	1182277	CYPDDKOSBCTHAG-LDADJPATSA-N	514.426	4.978	10	50	KJCA	
COc1ccccc1OCCOc1c(I)cc(/C=C2/SC(=S)N(C)C2=O)cc1OC	100323301	UKDLROUUVOLYHJ-LDADJPATSA-N	557.431	4.597	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1	100185659	SKOCSLGNLVPBBW-XQNWCSQWSA-N	541.673	4.523	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	150368660	HGKWBRCPSVBZIY-GVMLUORFSA-N	637.512	4.795	10	50	KJCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	100365684	VGBHKWPTSIHOCH-HBMCJLEFSA-N	536.765	4.798	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2784178	GBUVQIJDJWMJPO-SJJVXOANSA-N	592.515	4.887	10	50	KJCA	
COc1ccccc1-c1ccc(C(=O)NCc2ccc3c(c2)CCCN3C)c(N2CCC(N3CCC[C@H](CO)C3)CC2)n1	101507090	DZWUQHHFZGWCIO-SANMLTNESA-N	583.777	4.743	10	50	KJCA	
CC(C)(C)c1ccc(N2C(=O)C(=Cc3cc(Cl)c(OCC(=O)O)c(Cl)c3)C(=O)NC2=S)cc1	2049422704	OXNVTIQSCNSKBZ-UHFFFAOYSA-N	507.395	4.586	10	50	KJCA	
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)N(Cc3cccc(OC)c3O)C2)cc1	101881076	ZTRLULZCBYMWON-SQHAQQRYSA-N	551.684	4.633	10	50	KJCA	
COc1ccc(CCN2C(=O)/C(=C\c3c(N4CCC(C)CC4)nc4c(C)cccn4c3=O)SC2=S)cc1OC	100850378	BHZUTRCVOSHLPC-JJIBRWJFSA-N	564.733	4.700	10	50	KJCA	
Cc1ccc(S(=O)(=O)Nc2cc(Br)c(O)c(Br)c2Br)cc1	1234489	ONIYTAUBADZKEA-UHFFFAOYSA-N	500.006	4.789	10	50	KJCA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)c3ccccc32)cc1	150400329	FENKIGKTPHBOED-DQSJHHFOSA-N	631.732	4.680	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(F)cc4)c3C)c(=O)n2[C@H]1c1ccccc1Cl	2917186	UBOLZUXQTVEIAD-RISWYLRJSA-N	550.055	4.998	10	50	KJCA	
CCN1C(=O)/C(=C\c2cc(I)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)SC1=S	6470437	NOSUYEMLPFTOCY-GZTJUZNOSA-N	575.471	4.597	10	50	KJCA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	100738260	XENIGWNELNYCGB-FUNKKEAFSA-N	560.520	4.690	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1	2063329	ICCWAKTUEASIHF-BIWBSIMWSA-N	562.091	4.868	10	50	KJCA	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC	2919704	ZUUQAVFAXQUZBU-OQLLNIDSSA-N	509.809	4.731	10	50	KJCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)Nc3ccccc3)C2=O)SC1=S)Nc1ccccc1	6143163	LITFKAHHOOWROR-QURGRASLSA-N	584.770	4.756	10	50	KJCA	
O=C(Cn1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)Nc1ccccc1	2942839	ONRPSIUCTULHFB-HMAPJEAMSA-N	514.994	4.765	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3CCC(C)CC3)nc12	13777723	VZYRUJCODHMJOL-XLNRJJMWSA-N	504.681	4.683	10	50	KJCA	
CCc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	239231168	VBFSYKULYAAZOX-ZRBLBEILSA-N	530.374	4.707	10	50	KJCA	
CC[C@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)SC1=S	2367426	HQAYDDOXTMGHGB-WPGBELRESA-N	526.709	4.789	10	50	KJCA	
O=C1/C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)SC(=S)N1Cc1ccccc1Cl	16729307	NTEGKXVYSHHXKB-UNOMPAQXSA-N	509.012	4.954	10	50	KJCA	
NC(=O)c1c(NC(=O)CN2C(=O)/C(=C\c3c(Cl)cccc3Cl)SC2=S)sc2c1CCCC2	1746967	YQILPYHWBDUEOI-OVCLIPMQSA-N	526.492	4.873	10	50	KJCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)C1(O[C@H]2c2ccccc2Br)C(=O)c2ccccc2C1=O	222312467	IVKRVKLMMFBHEO-HBMCJLEFSA-N	536.765	4.798	10	50	KJCA	
COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	8431769	IMKHPGFFJLWECS-FDFHNCONSA-N	522.340	4.697	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1Cl	96316586	QGULSHDXKFCOIL-FKBYEOEOSA-N	506.341	4.997	10	50	KJCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c1	100839794	KGLMCJBXQFWOLL-SPMKTWQFSA-N	539.704	4.635	10	50	KJCA	
Cc1cc(Br)c(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1C	6767865	UYXNDUFEVZMNQF-BOPFTXTBSA-N	509.312	4.691	10	50	KJCA	
COc1cc([C@@H]2[C@@H](C(C)=O)N3c4c(cccc4OC(C)=O)C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc(OC)c1OC	229922310	FDWXBXCYVDUYBC-UPRLRBBYSA-N	567.594	4.660	10	50	KJCA	
O=C1[C@@H]2[C@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1	100414790	NDKOWKXNCQBBAV-ACRUOGEOSA-N	510.304	4.828	10	50	KJCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1	238937035	SWBOOCXVDUTPMY-UBFVSLLYSA-N	519.985	4.634	10	50	KJCA	
COc1ccc(CNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)cc1OC	1775970673	AYEFSIZNEBQBSE-PMERELPUSA-N	524.621	4.512	10	50	KJCA	
CCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)cc1	100871359	YFCNYEDQNCLYAJ-JWGURIENSA-N	543.692	4.807	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(I)cc4)c3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	150439485	AUORERAUKABMIM-PRLWALMFSA-N	683.568	4.828	10	50	KJCA	
O=C(O)CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Cl)c3)c3ccccc32)SC1=S	100871312	DEISJYXYAVSMMN-DQRAZIAOSA-N	544.054	4.542	10	50	KJCA	
CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cc(Cl)cc(Cl)c3)c(F)c2)CC1	143841700	IKCATSIXVMLWNW-UHFFFAOYSA-N	514.450	4.544	10	50	KJCA	
COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccc(C)c(C)c4)c3)CC2)cc1	2884419	NKLNWUDBCRFUBO-UHFFFAOYSA-N	514.047	4.729	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(NC[C@H]3CCCO3)nc12	8779045	NVDODKFVVMUOFE-TVSMVJAGSA-N	506.653	4.556	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(I)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c(C)c1	247851572	AOGZLNKAPQFABO-YTFSRNRJSA-N	577.374	4.603	10	50	KJCA	
CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NS(=O)(=O)c4ccc(C)cc4)c3c2O)cc1	150346114	PMYOTWQKVRFARG-BYYHNAKLSA-N	634.670	4.522	10	50	KJCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1(O[C@H]2c2ccccc2Cl)C(=O)c2ccccc2C1=O	169680822	SNRIIZHGTUHORD-HBMCJLEFSA-N	536.765	4.798	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(NC[C@@H]3CCCO3)nc12	8779043	NVDODKFVVMUOFE-TZSGJGDNSA-N	506.653	4.556	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1	18181993	NDKOWKXNCQBBAV-PCCBWWKXSA-N	510.304	4.828	10	50	KJCA	
O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1	100050053	ZJUUTHDAOGJGDU-CYYJNZCTSA-N	571.380	4.690	10	50	KJCA	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	150406914	LBZMHRWRZMDYLB-HVDVVURSSA-N	642.734	4.750	10	50	KJCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4C)c4ccccc43)SC2=S)cc1	100872889	NOFGCCGJHUXKBX-QPLCGJKRSA-N	543.670	4.803	10	50	KJCA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@H]21	245235998	PQHOEFVMQZJKPK-OVCNXMPXSA-N	603.240	4.623	10	50	KJCA	
Cn1nc(N=[N+](O)c2cnn(C)c2C(=O)Nc2ccc(Cl)cc2)cc1C(=O)Nc1ccc(Cl)cc1	825541526	IBERYNGIFZWAIZ-UHFFFAOYSA-O	514.353	4.782	10	50	KJCA	
COC(=O)C[C@@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)c1cccc2ccccc12	253413992	WDWFQRFQOAHRKL-HHHXNRCGSA-N	528.605	4.524	10	50	KJCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)c(C)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101124120	QDMWPZFGSSJWSC-RBZQAINGSA-N	543.959	4.520	10	50	KJCA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(N5CCOCC5)cc4)CCC[C@H]3[C@H]2c2ccc(N3CCOCC3)cc2)n1	8450934	LGWHSOQDLXGCQF-VZQVYKEZSA-N	625.730	4.921	10	50	KJCA	
CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1O	8871930	SSUBUAOYOYHRIH-INIZCTEOSA-N	514.305	4.666	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@H]1c1ccc(C)cc1	8440821	LWPSTUMCNRMUCI-ASZNLBCTSA-N	525.674	4.823	10	50	KJCA	
COCCCN1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	101130747	HAQXJNCBYHDMRL-HKOYGPOVSA-N	548.734	4.700	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1C	100368947	BOVQGPWUTPNZPJ-RJGXRXQPSA-N	530.374	4.761	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	101133332	JXCDQZPILSWKLP-PWRODBHTSA-N	537.311	4.597	10	50	KJCA	
O=S(=O)(Nc1ccc(O)cc1)c1ccc2oc3ccc(S(=O)(=O)Nc4ccc(O)cc4)cc3c2c1	3640357	RJYXHZKHSGGGQN-UHFFFAOYSA-N	510.549	4.599	10	50	KJCA	
Cc1c(Cl)cccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12	100742865	QHLBGHUSIMRSAN-FSSWDIPSSA-N	506.341	4.997	10	50	KJCA	
O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)Nc3ccccc3[N+](=O)[O-])C2=O)SC1=S)Nc1ccccc1[N+](=O)[O-]	8398875	ROYJAZSAYUEKER-QURGRASLSA-N	674.764	4.573	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	18181405	VGNSGUPPRNPODM-JAXLGGSGSA-N	506.341	4.997	10	50	KJCA	
CC(C)Oc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1	100770606	SVGPLFPEAINDGO-VLDJDNEVSA-N	539.704	4.715	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101142657	VGNSGUPPRNPODM-TUNNFDKTSA-N	506.341	4.997	10	50	KJCA	
Cc1c(Cl)cccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	169687586	QHLBGHUSIMRSAN-VSKRKVRLSA-N	506.341	4.997	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	6353983	OPCDOQDDUYBWEG-MIUGUJGPSA-N	571.699	4.531	10	50	KJCA	
O=C1/C(=C/c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@H]1CCCO1	100761990	HQBVZZODZFMGOK-GRCQKCIOSA-N	546.718	4.534	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3cccc(I)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Br)cc1	150645360	OIOVCZZXHAXGNC-PWRODBHTSA-N	628.216	4.749	10	50	KJCA	
CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1c(C)nn(-c2ccc(I)cc2)c1O	659475	KBFCSMFRBRJCAW-WQRHYEAKSA-N	518.742	4.950	10	50	KJCA	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(I)c3)C(=O)c3ccccc3C2=O)c(C)c1	247851574	AOGZLNKAPQFABO-ZRBLBEILSA-N	577.374	4.603	10	50	KJCA	
CCCC[C@H](CC)CN1C(=O)/C(=C\c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	101123883	WAFFNGQZMJFKLV-XJQMLFBMSA-N	557.786	4.555	10	50	KJCA	
Cc1ccc(C)c(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)c1	100893151	COJUQNRKNIBAQQ-VHXPQNKSSA-N	537.663	4.505	10	50	KJCA	
CCCCCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)SC1=S	101129919	LBYVICFCQPXGJX-NCELDCMTSA-N	582.773	4.952	10	50	KJCA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCCCC4)C3=O)c3ccccc32)cc1	1875065	QUIIXEBIIAKYSY-FCQUAONHSA-N	507.637	4.585	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Br)cc1	851545	VGBHKWPTSIHOCH-PCCBWWKXSA-N	536.765	4.798	10	50	KJCA	
CCCCN1C(=O)/C(=C\c2cc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nn2-c2ccccc2)SC1=S	4820503	JRKIIBNXZAPXTA-NCELDCMTSA-N	568.746	4.562	10	50	KJCA	
CCCCCCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	100884265	QUVVVULYBMAOGE-HIXSDJFHSA-N	547.750	4.798	10	50	KJCA	
Cc1ccc2nc(NCc3ccco3)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(=O)n2c1	2585350	PYFYFUFMQLLDQT-STZFKDTASA-N	502.621	4.652	10	50	KJCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)cc1	16729389	IZDXERVATZIIHK-VHXPQNKSSA-N	517.607	4.891	10	50	KJCA	
COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1cc([N+](=O)[O-])cc(OC)c1O	252488373	IQPQMQPQHNYBAB-LADGPHEKSA-N	528.359	4.760	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]32)cc1	101195651	JJFVBYQYOZEZDB-BDTNDASRSA-N	505.448	4.709	10	50	KJCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3)c3ccccc32)SC1=S	13800998	NZRCCPDLZPXHAQ-FCQUAONHSA-N	509.653	4.832	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cc(Cl)ccc4Cl)C(=O)[C@@H]23)cc1	100415052	LTGPGKXGUSAGQW-FSSWDIPSSA-N	506.341	4.997	10	50	KJCA	
CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O	3938482	RAGOYPUPXAKGKH-XAKZXMRKSA-N	700.791	4.573	10	50	KJCA	fda
COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	100615011	IMKHPGFFJLWECS-FKBYEOEOSA-N	522.340	4.697	10	50	KJCA	
COc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4cc(Br)ccc4O)[C@H]3C2=O)cc1	101643696	ISCGDTXDYPVVLB-BHIFYINESA-N	529.774	4.868	10	50	KJCA	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC	2914228	BULBXBHXZOJSTP-OVCLIPMQSA-N	509.809	4.731	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2055764	QMVGEBXYPREQRE-ITNAUSPISA-N	597.737	4.842	10	50	KJCA	
O=S(=O)(Nc1cc(Br)c(NS(=O)(=O)c2ccccc2)cc1Br)c1ccccc1	874305	FVCGMLWLQBUSMS-UHFFFAOYSA-N	546.262	4.813	10	50	KJCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21)Nc1ccc(F)cc1	12615032	JZUMOIQZLAHFBX-FCQUAONHSA-N	503.580	4.583	10	50	KJCA	
CCCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1	245328690	WJWWTLYHMHXMSD-TWJOJJKGSA-N	516.554	4.501	10	50	KJCA	
COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O	101649140	IMKHPGFFJLWECS-BHDDXSALSA-N	522.340	4.697	10	50	KJCA	
CC(=O)N1CCC[C@@H](N(C(=O)C23CC(CN=[N+]=[N-])(C2)C3)[C@H](C(=O)NCc2ccc(F)cc2)c2cn(C(C)C)nc2C)C1	2325839014	GHUBYROJEQZFQN-QCLUJSAWSA-N	578.693	4.589	10	50	KJCA	
Cc1cccc(C)c1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)O)C2=O)c2ccccc21	100893171	CKVNSRRWQMCJCL-GYHWCHFESA-N	537.663	4.505	10	50	KJCA	
Cc1ccc(S(=O)(=O)Nc2cc([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1	1773986	YPOSVSICFZOGQX-HXUWFJFHSA-N	509.502	4.821	10	50	KJCA	
CC[C@@H](C)N1C(=O)/C(=C/c2c(NC3CC(C)(C)NC(C)(C)C3)nc3ccc(C)cn3c2=O)SC1=S	2672065	BJIJDJKUTPXOAM-VXIUPONVSA-N	513.733	4.724	10	50	KJCA	
CCCC(=O)N[C@@H](Oc1ccc(/C=C2/SC(=S)N(CCCOC)C2=O)cc1)C(Cl)(Cl)Cl	100162699	UFELZIAMOSAEKU-XOVFHRFOSA-N	525.907	4.916	10	50	KJCA	
O=C1c2ccccc2C(=O)c2c1ccc(-c1nnc(-c3ccc4c(c3[N+](=O)[O-])C(=O)c3ccccc3C4=O)o1)c2[N+](=O)[O-]	100552837	YVFFVFPYNQKONK-UHFFFAOYSA-N	572.445	4.771	10	50	KJCA	
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)ccc1OC(C)C	12615192	YECDAYYNETZZEQ-XYGWBWBKSA-N	529.666	4.803	10	50	KJCA	
O=C1[C@@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1Br	100414732	ILPOXZUIIHPZKN-ACRUOGEOSA-N	536.765	4.798	10	50	KJCA	
COc1ccc(CCNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)cc1	1775971238	HAYZUHPJSYYXAI-PMERELPUSA-N	508.622	4.546	10	50	KJCA	
COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)sc2c1CCCC2	245241866	SCUKSXPNAKBVMB-DSNGMDLFSA-N	531.634	4.531	10	50	KJCA	
COCCCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(CC12CCC(C(=O)OC)(CC1)CO2)C(=O)[C@H](C)Oc1ccc(C(F)(F)F)cc1	2325851148	QEBIGPCZFMMBON-DGFMYABWSA-N	663.734	4.764	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8440657	JWMZSOYGMUPJRS-HRIDGTDGSA-N	571.699	4.531	10	50	KJCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(CCc3ccccc3)C2=O)c2ccccc21)Nc1ccc(F)cc1	1756540	HENSZRZRFCTQHN-VHXPQNKSSA-N	517.607	4.625	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@H]1c1cccs1	6354020	GVNPAYCNWCCRAP-XPCGLTFESA-N	538.094	4.921	10	50	KJCA	
CC(=O)N1CCC[C@@H](N(C(=O)C23CC(CN=[N+]=[N-])(C2)C3)[C@@H](C(=O)NCc2ccc(F)cc2)c2cn(C(C)C)nc2C)C1	2325839015	GHUBYROJEQZFQN-ULUKWQSDSA-N	578.693	4.589	10	50	KJCA	
COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)c4ccc(OC)cc4)cc2C3=O)cc1	4517651	MNDZHUZPBIHXNS-UHFFFAOYSA-N	506.514	4.984	10	50	KJCA	
CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)OC(C)C)c2)o1	59824034	GSSNPVPOAMHNTI-MOSHPQCFSA-N	527.986	4.619	10	50	KJCA	
COC(=O)CN1[C@H](c2cc([N+](=O)[O-])cc(OC)c2O)Nc2ccc(Br)cc2[C@H]1c1ccccc1	252488372	IQPQMQPQHNYBAB-ISKFKSNPSA-N	528.359	4.760	10	50	KJCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)cc1C	100893682	BLVCVHFEINVKGS-VHXPQNKSSA-N	537.663	4.505	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4Br)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1C	239165185	NQRWURDKCRNNDO-YTFSRNRJSA-N	530.374	4.761	10	50	KJCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1Br	100738277	GEGZOUSOKXMPLE-VCHYOVAHSA-N	530.425	4.596	10	50	KJCA	
CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)SC1=S	100740346	KGBPJCWSXJZTBK-MOHJPFBDSA-N	568.746	4.562	10	50	KJCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc32)SC1=S	100871454	PLBGHTDCWHOTAL-VHXPQNKSSA-N	539.679	4.841	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)c(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101124111	ZYJNHRKOXUVWMK-BHDDXSALSA-N	506.341	4.997	10	50	KJCA	
COc1ccc(CN2C(=O)/C(=C\c3c(N4CCN(c5ccc(OC)cc5)CC4)nc4c(C)cccn4c3=O)SC2=S)cc1	101128565	XPOCHNXVAKHVSH-ZXVVBBHZSA-N	613.765	4.748	10	50	KJCA	
CN1C[C@H](c2ccc(Cl)cc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(F)cc12	247961185	DTAIXEYKHUWKQM-UKDVSSAZSA-N	528.030	4.748	10	50	KJCA	
CCCC(=O)N[C@H](Oc1ccc(/C=C2\SC(=S)N(CCCOC)C2=O)cc1)C(Cl)(Cl)Cl	59821239	UFELZIAMOSAEKU-WTQUMQLASA-N	525.907	4.916	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]23)cc1	100372009	JKOQUUPJGAPAQR-FKBYEOEOSA-N	506.341	4.997	10	50	KJCA	
CCCCN1C(=O)/C(=C\c2cc(-c3ccc(S(=O)(=O)N(C)C)cc3)nn2-c2ccccc2)SC1=S	4820497	RBIZYYALCWHBHO-HAVVHWLPSA-N	526.709	4.791	10	50	KJCA	
COC(=O)C[C@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)c1ccc(OC)c2ccccc12	253399824	DICIQFIBRCJSFL-MHZLTWQESA-N	558.631	4.533	10	50	KJCA	biogenic
CC(C)N1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	12311285	BPOLDPGKZBJASD-OQKWZONESA-N	504.681	4.763	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]32)cc1	169618098	BDLFQAUUHXLWPF-VSKRKVRLSA-N	505.448	4.709	10	50	KJCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccco4)C3=O)c3ccccc32)c(C)c1	16730957	WTTKPDZWNKXUGA-FCQUAONHSA-N	503.605	4.653	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(NC[C@H]3CCCO3)nc12	1103705	NVDODKFVVMUOFE-OWXNJLJFSA-N	506.653	4.556	10	50	KJCA	
Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	101482138	JDTVXFKPRROASM-BDTNDASRSA-N	506.341	4.997	10	50	KJCA	
CCCN1C(=O)/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3c(C)cccn3c2=O)SC1=S	101128892	YKYPBVRTEDTAAB-LTGZKZEYSA-N	540.114	4.594	10	50	KJCA	
COC(=O)C[C@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263585724	LQEXRKJSUFCJMT-AREMUKBSSA-N	573.642	4.841	10	50	KJCA	biogenic
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCCC(=O)O)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12	101123923	FDWCCDHQBYQHMU-PTGBLXJZSA-N	562.717	4.528	10	50	KJCA	
COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1OC(=O)c1ccco1	100300307	XECQAFZBQKAIBM-PXLXIMEGSA-N	547.614	4.711	10	50	KJCA	
[N-]=[N+]=NCCOCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1	390835877	GZQVSTWJDYXHBH-UHFFFAOYSA-N	563.592	4.599	10	50	KJCA	
COc1ccc(N2CCN(C(=O)CC[C@H]3CN(Cc4cccc(Cl)c4)CC[C@H]3N3CCCC3)CC2)cc1	20136110	LLNDWKRRIKZFFH-ABYGYWHVSA-N	525.137	4.764	10	50	KJCA	
CCOc1cc(OCC)c(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br	16676167	SOOYAODEGANICO-OQLLNIDSSA-N	509.809	4.731	10	50	KJCA	
O=C1[C@@H]2[C@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(I)cc1	150423825	PNCGRHQOAQLDBK-ACRUOGEOSA-N	628.216	4.749	10	50	KJCA	
COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(N(C)C)cc3)C2=O)sc2c1CCCC2	170620706	SCUKSXPNAKBVMB-CCDWMCETSA-N	531.634	4.531	10	50	KJCA	
COc1ccc(N2CCN(C(=O)CN(c3cc(Cl)ccc3Cl)S(=O)(=O)c3ccccc3)CC2)cc1	59626577	RIVFLAFTCLXINE-UHFFFAOYSA-N	534.465	4.546	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1	2063331	ICCWAKTUEASIHF-ZGOFBEGVSA-N	562.091	4.868	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]23)cc1	18266880	JJFVBYQYOZEZDB-FSSWDIPSSA-N	505.448	4.709	10	50	KJCA	
COc1ccccc1-c1ccc(C(=O)NCc2ccc3c(c2)CCCN3C)c(N2CCC(N3CCC[C@@H](CO)C3)CC2)n1	104342133	DZWUQHHFZGWCIO-AREMUKBSSA-N	583.777	4.743	10	50	KJCA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3cc(Br)ccc3O)C2=O)cc1	101643693	ISCGDTXDYPVVLB-FDFHNCONSA-N	529.774	4.868	10	50	KJCA	
COC(=O)C[C@@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413403	CKYDHKZNNWFWEW-SANMLTNESA-N	573.642	4.841	10	50	KJCA	
O=C1[C@@H]2[C@H](c3cccc(I)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Br)cc1	150416439	OIOVCZZXHAXGNC-ACRUOGEOSA-N	628.216	4.749	10	50	KJCA	
CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@]2(SC(=S)N(Cc3ccco3)C2=O)[C@@]12C(=O)Nc1ccc(Br)cc12	217667470	WLVOUDPLSOEFFG-WVQWTBLQSA-N	599.488	4.626	10	50	KJCA	
COc1ccc(CN2C(=O)/C(=C/c3c(NC4CCCCC4)nc4ccccn4c3=O)SC2=S)cc1	16731606	NFCFOJNQUQODKX-QNGOZBTKSA-N	506.653	4.849	10	50	KJCA	
CCN(CC)C(=O)CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)N(CC)CC)C2=O)SC1=S	100469651	LOFPWLUIZXANQA-QURGRASLSA-N	600.898	4.776	10	50	KJCA	
CCOCCCN1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	96022194	NXJXNVAZESKYDJ-HIXSDJFHSA-N	548.734	4.781	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1Cl	96316587	QGULSHDXKFCOIL-FDFHNCONSA-N	506.341	4.997	10	50	KJCA	
COc1cc2c(cc1OC)CN(C(=O)[C@@H]1C[C@@H](NCc3cc(Cl)ccc3O)CN1C/C=C/c1ccccc1)CC2	102713682	BMBZNQRDTQYDNO-YOJVWZLJSA-N	562.110	4.894	10	50	KJCA	
CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	16671884	RMVSCFATWNZHJF-JCMHNJIXSA-N	511.401	4.968	10	50	KJCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)c(Cl)c1)C1(O[C@H]2c2ccc(F)cc2)C(=O)c2ccccc2C1=O	100414787	NDKOWKXNCQBBAV-HBMCJLEFSA-N	510.304	4.828	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@H]1c1ccccc1	1831675	OJCGPRWCJQVZLI-SJJVXOANSA-N	532.065	4.859	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4cc(Cl)ccc4Cl)C(=O)[C@H]23)cc1	18115652	LTGPGKXGUSAGQW-FKBYEOEOSA-N	506.341	4.997	10	50	KJCA	
Cc1ccc(CN2C(=O)[C@@H]3[C@H](c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100414231	SOMCRPCWQNGESI-VABKMULXSA-N	520.368	4.993	10	50	KJCA	
COc1ccc([C@H]2c3ccc(O)c(O)c3O[C@]34NC(=S)N[C@@H](c5ccc(OC)cc5)[C@@H]3CCC[C@H]24)cc1	245238288	ISPSPYAXVKKUQA-OZKGUVOTSA-N	518.635	4.971	10	50	KJCA	
COc1ccc(CCNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)cc1OC	1775970738	CCLHIKYJAWMJHY-HKBQPEDESA-N	538.648	4.554	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3cccc(Cl)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Br)cc1	826618	QLYVJQOGLHGYQB-PCCBWWKXSA-N	536.765	4.798	10	50	KJCA	
Cc1c(Br)ccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c1C	2962491	LBGLSKKFDOWWGS-GZTJUZNOSA-N	509.312	4.691	10	50	KJCA	
CCN1C(=O)/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3ccc(Br)cc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21	150350773	KOVRBGHKMVCNQC-ZPPBPVQNSA-N	655.615	4.733	10	50	KJCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1Cl	39983438	HRYPEUZDMFSUCO-YBFXNURJSA-N	500.001	4.877	10	50	KJCA	
COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253413725	VNQTUCXADLTIJN-YTTGMZPUSA-N	640.733	4.928	10	50	KJCA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4ccccc4C)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8450901	DXVMSHHNSQLDQP-ASUJOLEISA-N	597.737	4.760	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cc(Cl)ccc4Cl)C(=O)[C@@H]32)cc1	101481518	LTGPGKXGUSAGQW-BDTNDASRSA-N	506.341	4.997	10	50	KJCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	100872205	ZUVFYADEVFMHSW-FJLSXJCYSA-N	527.671	4.725	10	50	KJCA	
COC(=O)CN1[C@@H](c2cc([N+](=O)[O-])cc(OC)c2O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1	252488374	IQPQMQPQHNYBAB-UPVQGACJSA-N	528.359	4.760	10	50	KJCA	
CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2c1O	6214554	RBQXWCNCHLGEIP-IBGZPJMESA-N	513.465	4.652	10	50	KJCA	
CCCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	16730531	KCLDKACKILTXME-VHXPQNKSSA-N	507.681	4.544	10	50	KJCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccccc1I)C1(O[C@H]2c2cccc(Br)c2)C(=O)c2ccccc2C1=O	150386712	HZLFERFNCYBETC-HBMCJLEFSA-N	628.216	4.749	10	50	KJCA	
COC(=O)C[C@@H](c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263586877	ZFRJGPNUPPSFLC-IBGZPJMESA-N	567.978	4.823	10	50	KJCA	biogenic
Oc1c(I)cc(I)cc1CN1CCN2CCC[C@@H]2[C@H]1C1CCCCC1	826647490	IPBVJTRJZHRMMT-RTBURBONSA-N	566.265	4.830	10	50	KJCA	
COC(=O)C[C@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263585239	GOXOEVJSIJVLMD-AREMUKBSSA-N	615.679	4.776	10	50	KJCA	biogenic
CCOc1cc(OCC)c(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)cc1Br	2917034	FPDNOABYTLYRKF-OVCLIPMQSA-N	509.809	4.731	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3cccc(Br)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1I	150639962	HZLFERFNCYBETC-PWRODBHTSA-N	628.216	4.749	10	50	KJCA	
COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253413722	VNQTUCXADLTIJN-JGCGQSQUSA-N	640.733	4.928	10	50	KJCA	biogenic
C[C@@H](NC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@@H]21)c1nc2ccccc2[nH]1	888090637	LUTDDJZEVYJWJZ-HZAQMHFWSA-N	518.621	4.932	10	50	KJCA	
Oc1c(I)cc(I)cc1CN1CCN2CCC[C@H]2[C@@H]1C1CCCCC1	826647469	IPBVJTRJZHRMMT-OALUTQOASA-N	566.265	4.830	10	50	KJCA	
COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)c(O)cc2c(-c3ccccc3)cc(=O)oc12	1848443142	XBPFYAGSGAGSHG-OAQYLSRUSA-N	523.541	4.827	10	50	KJCA	
CCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1	226875757	ZRPGTTSPJMYSLQ-ZLNRFVROSA-N	530.374	4.707	10	50	KJCA	
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3c(C)nn(-c4ccc(S(=O)(=O)O)cc4)c3O)cc2)cc1	257345428	ARCFLLTXXLHMHH-UHFFFAOYSA-N	528.568	4.625	10	50	KJCA	
CCOc1cc(N=Nc2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCOC(C)=O)CCOC(C)=O	254441581	VQIRFOAILLIZOY-UHFFFAOYSA-N	639.416	4.971	10	50	KJCA	
C[C@@H](c1ccccc1)N1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	100761576	IOMZKWXIPQNREB-VHAPMWFVSA-N	567.740	4.979	10	50	KJCA	
CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccccc3I)c(OC)c2)SC1=S	1206502	CGLVGJUXEMJESY-BOPFTXTBSA-N	525.389	4.740	10	50	KJCA	
COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	239331224	KICAGFVEUTVOFG-BDTNDASRSA-N	566.791	4.806	10	50	KJCA	
O=C(O[C@@H]1Cc2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1	150339352	KTLUHRSHFRODPS-RIQPQZJCSA-N	882.736	4.958	10	50	KJCA	endogenous,in-man
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(Cl)c3Cl)C(=O)c3ccccc3C2=O)cc1	239025397	BNEGXOKJAOSICZ-XJUOHMSHSA-N	564.377	4.865	10	50	KJCA	
CCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@H]32)cc1	226875780	WHSJPZOOLKZZRC-ZLNRFVROSA-N	519.475	4.963	10	50	KJCA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(Br)cc1O	1124182	NESGDJYTDRRFCF-UXBLZVDNSA-N	500.132	4.527	10	50	KJCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)c(C)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100466707	QDMWPZFGSSJWSC-KMDXXIMOSA-N	543.959	4.520	10	50	KJCA	
COCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S	16731989	BSEQECPBJPOYMO-HNENSFHCSA-N	503.443	4.604	10	50	KJCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101142649	BNEGXOKJAOSICZ-QZNHQXDQSA-N	564.377	4.865	10	50	KJCA	
Cc1ccc2nc(NC3CC(C)(C)NC(C)(C)C3)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1	2672079	OTMVSTWVESCHLT-JAIQZWGSSA-N	537.711	4.718	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Br)cc1	100414247	SNRIIZHGTUHORD-PCCBWWKXSA-N	536.765	4.798	10	50	KJCA	
CCN1C(=O)/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3ccc(Br)cc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21	150350772	KOVRBGHKMVCNQC-LBRHQESJSA-N	655.615	4.733	10	50	KJCA	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(Cl)c3Cl)C(=O)c3ccccc3C2=O)cc1	239425793	VGNSGUPPRNPODM-VWPQPMDRSA-N	506.341	4.997	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101133313	BADACNGLHQXBIU-BHDDXSALSA-N	506.341	4.997	10	50	KJCA	
O=C1[C@H]2[C@@H](c3cc(Br)ccc3O)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1	230026668	YNSPZAUKPYUQCP-PWRODBHTSA-N	544.199	4.968	10	50	KJCA	
Cc1ccc(CN2C(=O)/C(=C/c3c(NCc4ccco4)nc4ccc(C)cn4c3=O)SC2=S)cc1	16730621	OMSHVGVQYGMWAY-MTJSOVHGSA-N	502.621	4.918	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3cccc(F)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1	101120234	YNUMYWPQVJUWII-PWRODBHTSA-N	510.304	4.828	10	50	KJCA	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3C2=O)cc1	245319165	ZYJNHRKOXUVWMK-BDTNDASRSA-N	506.341	4.997	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(I)cc4)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	150439489	AUORERAUKABMIM-FUFNRSNVSA-N	683.568	4.828	10	50	KJCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(I)cc1)C1(O[C@H]2c2ccc(Br)cc2)C(=O)c2ccccc2C1=O	150423820	PNCGRHQOAQLDBK-HBMCJLEFSA-N	628.216	4.749	10	50	KJCA	
Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCC(C)CC4)nc4c(C)cccn4c3=O)SC2=S)cc1	39716384	HTHYVWNCRMFROZ-PXLXIMEGSA-N	504.681	4.949	10	50	KJCA	
COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CN3CCCCC3)s2)cc1OC	43194484	AOZLMMDVJOGGEQ-UHFFFAOYSA-N	518.617	4.522	10	50	KJCA	in-vitro
Cc1c(N2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4cccc(Cl)c4)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C	100837707	IRZVCSQEDXWLDT-LCUIJRPUSA-N	616.124	4.899	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CCC(Cc4ccccc4)CC3)nc12	101128059	OARLUMXMHPCEIX-UPQSEYGOSA-N	560.745	4.842	10	50	KJCA	
CCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	1819448	WRKHEFGMDMKAKK-HNENSFHCSA-N	505.543	4.672	10	50	KJCA	
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1	2533150	VRZOHTGCBVVELG-XKGHIZKOSA-N	543.714	4.886	10	50	KJCA	
COc1cc2sc(C=C3Sc4ccccc4N3CCCS(=O)(=O)O)[n+](CCCS(=O)(=O)O)c2c2sccc12	1875335324	BPMMISHHJWNDQE-UHFFFAOYSA-O	613.806	4.879	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cc(Cl)ccc4Cl)C(=O)[C@H]32)cc1	169682883	LTGPGKXGUSAGQW-VSKRKVRLSA-N	506.341	4.997	10	50	KJCA	
Cc1nnc(-c2ccc(NC(=O)Cn3c4c(c5ccccc53)CCN3C(=O)c5ccccc5N(C)[C@H]43)cc2)o1	888090704	OXCWLOVBLBEWDN-LJAQVGFWSA-N	518.577	4.785	10	50	KJCA	
CCCCc1cc(=O)oc2c([C@H](CC(=O)OC)c3cc4cccc5c4n(c3=O)CCC5)c(O)c(O)cc12	1848442882	MXJDKBLUZFFWMW-HXUWFJFHSA-N	503.551	4.503	10	50	KJCA	
COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253411581	OUPQJHMMUPHDIV-HKBQPEDESA-N	670.759	4.936	10	50	KJCA	biogenic
CC(C)c1nnc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)s1	1775970863	FHLUBVXWXQEQKX-VWLOTQADSA-N	500.628	4.792	10	50	KJCA	
Cc1cccc(N2C(=O)[C@@H]3[C@H](c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1	8951297	NJXJKWLIBPEGAR-FKBYEOEOSA-N	506.341	4.997	10	50	KJCA	
COc1ccc(N2CCN(C(=O)C3CCN(c4cccc5c4C(=O)N(Cc4cccc(Cl)c4)C5=O)CC3)CC2)cc1	102563383	BIDIAWPTAYYDLT-UHFFFAOYSA-N	573.093	4.710	10	50	KJCA	
COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1	100321022	ADZXSIJJFAEBDG-ODLFYWEKSA-N	568.405	4.776	10	50	KJCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OC	16805298	RUKZEXGTQSONMP-FVHJOOJJSA-N	507.637	4.937	10	50	KJCA	
CC[C@@H](C)N1C(=O)/C(=C/c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC1=S	2520536	KTKGJOCCIPRTRP-RRMQHPPMSA-N	540.114	4.674	10	50	KJCA	
CCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	100871976	NRXNHXUZTTZDDH-VXPUYCOJSA-N	530.469	4.806	10	50	KJCA	
O=C(O[C@@H]1Cc2c(cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2O)O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1	150349645	LFBGVECYPPCVDS-QNPRKUGLSA-N	882.736	4.958	10	50	KJCA	endogenous,in-man
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@H]1c1ccc(OC)cc1	100185661	SKOCSLGNLVPBBW-RGFRMHDHSA-N	541.673	4.523	10	50	KJCA	
Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)cc3Cl)C(=O)c3ccccc3C2=O)c1	101647919	NJXJKWLIBPEGAR-BDTNDASRSA-N	506.341	4.997	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCCCCCCC(=O)O)C3=O)c(NCCCN3CCOCC3)nc12	100840533	VPLSFIROKMEEJA-LVWGJNHUSA-N	629.849	4.934	10	50	KJCA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)c1cccnc1	8431971	QNNNZKFZSWBZMT-UHFFFAOYSA-N	556.687	4.995	10	50	KJCA	
Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)O)cc3)c(O)c12	257347763	TWXYZBYSOWJDEU-UHFFFAOYSA-N	652.601	4.607	10	50	KJCA	
O=C1[C@@H]2[C@H](c3cccc(Br)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1I	150386715	HZLFERFNCYBETC-ACRUOGEOSA-N	628.216	4.749	10	50	KJCA	
O=C(O)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S	3640320	ZPWZJECWRLVFNT-LICLKQGHSA-N	500.399	4.588	10	50	KJCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4C)c4ccccc43)SC2=S)cc1OC	100872892	WDWHUWLXZZUMHZ-RQZHXJHFSA-N	573.696	4.812	10	50	KJCA	
COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c(C)cc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O	225105462	OCVKAJULRQBIEK-RRPBDJRISA-N	813.779	4.827	10	50	KJCA	
Cc1ccc(/N=N/c2c(C)nn(-c3ccc(S(=O)(=O)O)cc3)c2O)cc1S(=O)(=O)Nc1ccccc1	100228772	RBFLSHFAZGUMFR-OCOZRVBESA-N	527.584	4.658	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]32)cc1	169680812	ABZJBTHHXFRTBH-VSKRKVRLSA-N	506.341	4.997	10	50	KJCA	
COC(=O)C[C@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413494	FUKAOWGJYQHLGN-AREMUKBSSA-N	615.679	4.776	10	50	KJCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	100761581	IOMZKWXIPQNREB-YHECHFPNSA-N	567.740	4.979	10	50	KJCA	
COc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](c3ccc(N(C)C)cc3)C2)cc1OC	9009708	DNXKZEZLVGYCLF-QHCPKHFHSA-N	519.598	4.787	10	50	KJCA	
CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2OC)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3ccccc3N12	229895919	GLYIVPQFHSHVMY-NXCFDTQHSA-N	539.584	4.709	10	50	KJCA	
CCCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)SC1=S	2672561	MBBJAYTXPWNKEY-JWGURIENSA-N	526.709	4.791	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@H]1c1ccccc1OC	6353998	PIZSNEAEBMHOOU-RGFRMHDHSA-N	541.673	4.523	10	50	KJCA	
CC(C)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	1817868	IKMVLOMGBCPLHS-VXPUYCOJSA-N	519.570	4.918	10	50	KJCA	
COc1ccc(N2C(=O)[C@H]3[C@@H](c4cc(Br)ccc4O)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1	229968649	ISCGDTXDYPVVLB-BHDDXSALSA-N	529.774	4.868	10	50	KJCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NC[C@H]4CCCN5CCCC[C@@H]45)c4ccccc34)[C@@H]21	888105068	WAMSJHSUMFKZQV-LQBPKLIOSA-N	525.697	4.559	10	50	KJCA	
COc1cccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1	101142672	JUQYVWPODHWDKS-TUNNFDKTSA-N	522.340	4.697	10	50	KJCA	
Cc1ccc(/N=N\c2c(C)nn(-c3ccc(S(=O)(=O)O)cc3)c2O)cc1S(=O)(=O)Nc1ccccc1	101125982	RBFLSHFAZGUMFR-IZHYLOQSSA-N	527.584	4.658	10	50	KJCA	
CC(=O)[C@H](/N=N/c1ccccc1OCCOc1ccccc1/N=N/[C@@H](C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	150341955	PUNNQKXGKNOLTB-CCGAKOMISA-N	732.714	4.844	10	50	KJCA	in-vitro
CCOc1ccccc1N1C(=O)C(=O)N(CC(=O)c2cc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)C1=O	1875322116	IWVXDEJJECGERH-UHFFFAOYSA-N	514.365	4.978	10	50	KJCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1Br	101129688	ONLHYUDXIGEMKY-XDHOZWIPSA-N	544.452	4.986	10	50	KJCA	
CC1CCN(CC2CCN(Cc3cc(I)cc(I)c3O)CC2)CC1	205260878	IOOJGNNCNOZTJN-UHFFFAOYSA-N	554.254	4.545	10	50	KJCA	
CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2c1O	6214591	RBQXWCNCHLGEIP-LJQANCHMSA-N	513.465	4.652	10	50	KJCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3cc(C)ccc32)S1	8387374	WTKQJGWOVFZVSU-UHFFFAOYSA-N	517.572	4.759	10	50	KJCA	
CCC1=NN2C(=N)/C(=C/c3cc(Br)c(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)C(=O)N=C2S1	97957817	SNSLFQXCFGDDTG-WLNNWNTISA-N	563.455	4.563	10	50	KJCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)COc3ccccc3)c3ccc(OC)cc32)S1	100112964	IWXFUSBBWRCJSK-UHFFFAOYSA-N	571.698	4.976	10	50	KJCA	
COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	100418928	KICAGFVEUTVOFG-FDFHNCONSA-N	566.791	4.806	10	50	KJCA	
COC(=O)C[C@H](c1ccc(-c2ccccc2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253412684	RSQLHOMFADUZDF-RUZDIDTESA-N	544.604	4.631	10	50	KJCA	biogenic
O=C1/C(=C\c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)SC(=S)N1Cc1ccccc1	13940874	LTOKZGQVCWEIST-XSFVSMFZSA-N	512.590	4.764	10	50	KJCA	
CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(N4CCOCC4)c(Br)c3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21	150350803	UZECKIZGOHDPNW-IMRQLAEWSA-N	655.615	4.621	10	50	KJCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4nn5c(c4C(=O)NC4(c6nc(-c7cccs7)n[nH]6)CCC4)CCC5)nn3)c2)n1	2325835449	LNWKNFFEZILXNR-UHFFFAOYSA-N	662.784	4.667	10	50	KJCA	
Cc1c(NC(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)c(=O)n(-c2ccccc2)n1C	100856970	ZFJPIEBODZUPED-CAPFRKAQSA-N	526.709	4.946	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1	101145664	NDKOWKXNCQBBAV-PWRODBHTSA-N	510.304	4.828	10	50	KJCA	
CCN1C(=O)/C(=C\c2cn(CC(=O)N3CCCCCC3)c3ccc(Br)cc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21	150350380	XWUQCDNZBZHUMN-PKAZHMFMSA-N	655.615	4.734	10	50	KJCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccc(F)cc4)c4ccccc43)SC2=S)cc1OC	100836623	XLONZTSWZBZRJN-QPLCGJKRSA-N	577.659	4.642	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]32)cc1	169617102	OFJOQMMYCMPPEC-VSKRKVRLSA-N	506.341	4.997	10	50	KJCA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(N(C)C)cc4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1	229968851	SWBOOCXVDUTPMY-ISJGIBHGSA-N	519.985	4.634	10	50	KJCA	
COCCCNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(CC12CCC(C(=O)OC)(CC1)CO2)C(=O)[C@@H](C)Oc1ccc(C(F)(F)F)cc1	2325851150	QEBIGPCZFMMBON-WDEAIALCSA-N	663.734	4.764	10	50	KJCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCc4ccccc4)C3=O)c3ccccc32)cc1	13810537	LIQLLQFZHYAGEJ-IZHYLOQSSA-N	513.644	4.794	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	18181407	VGNSGUPPRNPODM-ONTIZHBOSA-N	506.341	4.997	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1C	100368941	BOVQGPWUTPNZPJ-VABKMULXSA-N	530.374	4.761	10	50	KJCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)c(C)c1	16701072	MCHOTECJYCKVNS-UQQQWYQISA-N	529.666	4.804	10	50	KJCA	
COc1ccccc1NC(=O)COc1c(I)cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1OC	8443762	WEXZRCBOHPDKKP-NDENLUEZSA-N	641.418	4.830	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@@H]1c1cccs1	6353992	LYCXBHSHYXMJRH-XSZPGNIMSA-N	517.676	4.576	10	50	KJCA	
O=NN(c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	257347421	HNCOSKFKHFOLEW-UHFFFAOYSA-N	517.392	4.893	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3cccc(F)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1	18250094	YNUMYWPQVJUWII-PCCBWWKXSA-N	510.304	4.828	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)c(=O)n2[C@H]1c1ccccc1Cl	2915560	TVYRQLSMIVMNQS-RISWYLRJSA-N	577.062	4.767	10	50	KJCA	
COc1cc(/C=C2/SC(=S)N(CCCC[C@@H](C(=O)O)N3C(=O)/C(=C\c4ccc(O)c(OC)c4)SC3=S)C2=O)ccc1O	150427129	JMSSAZALVKCYRE-KEMNFMOCSA-N	646.790	4.841	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12	100642356	ZPIRIFNAVGCWNI-MEFGMAGPSA-N	581.767	4.769	10	50	KJCA	
O=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC(=S)N1C[C@@H]1CCCO1	16731873	AWBLPFIMSDNFBV-JVMRMLDLSA-N	515.454	4.746	10	50	KJCA	
CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)cc1	38139351	OUXGHOJJHJKXHJ-FXBPSFAMSA-N	531.725	4.867	10	50	KJCA	
Cc1c(C(c2cc(O)c(O)c(Br)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C	59826656	LHMIDIYDYBGTSJ-UHFFFAOYSA-N	575.463	4.636	10	50	KJCA	
CCCCN1C(=O)/C(=C/c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3ccccn3c2=O)SC1=S	8872589	ZBJXXHSHXPSZOP-FXBPSFAMSA-N	540.114	4.676	10	50	KJCA	
Cc1ccc(CNc2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1	2390543	OZGHIQMNJODGOW-BKUYFWCQSA-N	502.621	4.918	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2921070	QULDTHRQFLYSQV-SJJVXOANSA-N	548.064	4.778	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccccc3Br)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Cl)cc1	101647949	IVKRVKLMMFBHEO-PWRODBHTSA-N	536.765	4.798	10	50	KJCA	
CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1	33353133	DMRDVPLWZYLNAN-CLCOLTQESA-N	555.722	4.814	10	50	KJCA	
Cc1cccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCc4ccccc4)C3=O)c3ccccc32)c1	1836783	APAPBAQUBXOZMV-IZHYLOQSSA-N	513.644	4.794	10	50	KJCA	
Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12	13562859	IUMREHFXLZJHNY-FKBYEOEOSA-N	506.341	4.997	10	50	KJCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1OC	2533269	ZRTCKQLFETYPHX-STZFKDTASA-N	509.609	4.623	10	50	KJCA	
Cc1ccc(CN2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100414235	SOMCRPCWQNGESI-RJGXRXQPSA-N	520.368	4.993	10	50	KJCA	
CCOC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)o1	2959893	XSEPNMSREPVBBU-CPNJWEJPSA-N	509.312	4.552	10	50	KJCA	
COc1ccc(N2CCN(c3nc4ccccn4c(=O)c3/C=C3\SC(=S)N(C4CCCCC4)C3=O)CC2)cc1	6296248	VTQMXUGLSSJTKG-CLCOLTQESA-N	561.733	4.564	10	50	KJCA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21	15276203	QBRSUGNGRHYXKU-JFNLIGNMSA-N	511.789	4.672	10	50	KJCA	
CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C(=O)OCC)cc3)c3ccccc32)SC1=S	100758336	DOMCATZQYZVCFT-FCQUAONHSA-N	537.663	4.610	10	50	KJCA	
COC(=O)C[C@@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)c1ccc(OC)c2ccccc12	253399822	DICIQFIBRCJSFL-HHHXNRCGSA-N	558.631	4.533	10	50	KJCA	biogenic
COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCO[C@@H](c5ccccc5)C4)c23)c(OC)c1OC	886025691	VHISILCDWKYNJH-RUZDIDTESA-N	503.551	4.969	10	50	KJCA	
Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	18180249	JDTVXFKPRROASM-FDFHNCONSA-N	506.341	4.997	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1	1831677	OJCGPRWCJQVZLI-GTWFGUSFSA-N	532.065	4.859	10	50	KJCA	
CC(C)CN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(Br)c3)c3ccccc32)SC1=S	100871979	YFKDPNNOOGBDPI-VXPUYCOJSA-N	530.469	4.662	10	50	KJCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1	13739177	AMPOUGCJFWSGHJ-CNJGYECJSA-N	516.069	4.581	10	50	KJCA	
O=C1[C@H]2[C@@H](c3cc(Cl)cc(Cl)c3O)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	137905062	XERODKWCMJLGTL-QKNQBKEWSA-N	500.294	4.658	10	50	KJCA	
CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccccc4N4CCN(c5ccc(OC)cc5)C[C@H]43)C2=O)cc1	248320424	SFOMCXHUHXGWIV-IZEXYCQBSA-N	524.621	4.532	10	50	KJCA	
C[C@@H](NC(=O)CCn1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)[C@H]21)c1nc2ccccc2[nH]1	888090638	LUTDDJZEVYJWJZ-QTEAWJPNSA-N	518.621	4.932	10	50	KJCA	
C[C@H](O)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O	72131401	ISJVOEOJQLKSJU-LYOUJYNMSA-N	721.646	4.548	10	50	KJCA	world
Cc1nnc(-c2ccc(NC(=O)Cn3c4c(c5ccccc53)CCN3C(=O)c5ccccc5N(C)[C@@H]43)cc2)o1	888090703	OXCWLOVBLBEWDN-GDLZYMKVSA-N	518.577	4.785	10	50	KJCA	
O=C1/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])SC(=S)N1Cc1ccccc1	15768981	DIVPXQQYIMKBSW-XSFVSMFZSA-N	512.590	4.764	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	18123009	BADACNGLHQXBIU-FDFHNCONSA-N	506.341	4.997	10	50	KJCA	
CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(I)c1OCC(=O)NCc1ccccc1	150391939	OYBQVRGVIJKWAF-FMCGGJTJSA-N	639.446	4.889	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4Cl)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8440373	WISGCVDJCIYGOU-KMBIYUNPSA-N	593.061	4.686	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@@H]1c1ccc(C)cc1	2063311	LWPSTUMCNRMUCI-YNMQQHPQSA-N	525.674	4.823	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8440655	JWMZSOYGMUPJRS-NULZLWRNSA-N	571.699	4.531	10	50	KJCA	
CCCN1C(=O)/C(=C/c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S	8837774	UFNFSURVZXPBLD-PYCFMQQDSA-N	504.681	4.765	10	50	KJCA	
Cc1ccc(CN2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101133374	SOMCRPCWQNGESI-YTFSRNRJSA-N	520.368	4.993	10	50	KJCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)Nc4nnc([C@@H]5CCCO5)s4)c4ccccc34)[C@@H]21	888090855	XSUSPGAVYNLSOG-BKMJKUGQSA-N	528.638	4.520	10	50	KJCA	
COc1ccccc1NC(=O)[C@H](c1ccc(N(C)C)c(F)c1)N(CCOCC(C)(C)O)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C	2325851000	MSYMBLHODYOKRU-XIFFEERXSA-N	698.858	4.993	10	50	KJCA	
Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1	1775953668	KVJXQZRHQQUTSM-UHFFFAOYSA-N	716.706	4.685	10	50	KJCA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	4150551	JCLMWYCLVUYTFW-JAXLGGSGSA-N	522.340	4.697	10	50	KJCA	
COc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC	217667204	QVJRDTBWOVHLRN-FNLHRSDSSA-N	570.092	4.626	10	50	KJCA	
COC(=O)Cc1c(C)c2cc(Cl)c(O)c(CN3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c2oc1=O	409413082	BLXVPVHYARHCKD-GYAZBJMHSA-N	527.061	4.571	10	50	KJCA	biogenic
O=C1[C@@H]2[C@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Br)cc1	100414250	SNRIIZHGTUHORD-ACRUOGEOSA-N	536.765	4.798	10	50	KJCA	
Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21	101117265	IUMREHFXLZJHNY-BDTNDASRSA-N	506.341	4.997	10	50	KJCA	
COc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)C2=O)c(OC)cc1Cl	105911424	KHLWYDFMWSWLQH-VCHYOVAHSA-N	567.938	4.519	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(NCc3ccc4c(c3)OCO4)nc12	2390582	WDGUHOKDMVABJK-IWIPYMOSSA-N	556.669	4.788	10	50	KJCA	
COc1ccc(N2CCN(C(=O)[C@H](CCSC)Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)cc1	150653694	UVLDARVNLRWGBB-SMCANUKXSA-N	690.863	4.754	10	50	KJCA	biogenic
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccccc4)c4ccccc43)SC2=S)cc1OC	100836929	BZZPPTVXUAUNBA-QPLCGJKRSA-N	559.669	4.503	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@H]1c1cccs1	6354000	LYCXBHSHYXMJRH-XXMKCSCWSA-N	517.676	4.576	10	50	KJCA	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc4ccccc34)C(=O)c3ccccc3C2=O)cc1	245312275	SNMPYFACSAJTOE-NXCFDTQHSA-N	503.510	4.544	10	50	KJCA	
O=C1/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC(=S)N1CCc1ccccc1	26965161	PNDRZIXOJWHEMM-NMWGTECJSA-N	512.660	4.793	10	50	KJCA	
CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1	100837078	LEPVYROVSQZHJH-UTKDAVAPSA-N	553.731	4.962	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC	2987478	KBYZZFQIHNNXKZ-ZJTZAHLKSA-N	592.117	4.876	10	50	KJCA	
COc1ccc(Cl)cc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	226901573	KPCHRNUDLYNHTL-VSKRKVRLSA-N	522.340	4.697	10	50	KJCA	
Nc1c(OCCOc2ccccc2)c(OCCOc2ccccc2)c(N)c2c1C(=O)c1ccccc1C2=O	4552213	QGVZKHZOFGVWFZ-UHFFFAOYSA-N	510.546	4.542	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(I)c(C)c4)c3C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8407846	VFBAONUWCDAPNR-GKTKDVHMSA-N	681.552	4.848	10	50	KJCA	
CCCC(=O)N[C@@H](Oc1ccc(/C=C2\SC(=S)N(CCCOC)C2=O)cc1)C(Cl)(Cl)Cl	59821243	UFELZIAMOSAEKU-NZHZHZHDSA-N	525.907	4.916	10	50	KJCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccccc1C(F)(F)F)C1(O[C@H]2c2ccc(F)cc2)C(=O)c2ccccc2C1=O	96488904	KXFPUEAMDGWNNW-HBMCJLEFSA-N	509.411	4.540	10	50	KJCA	
COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	100418923	KICAGFVEUTVOFG-FKBYEOEOSA-N	566.791	4.806	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	2987480	KBYZZFQIHNNXKZ-UPWSPCOFSA-N	592.117	4.876	10	50	KJCA	
COc1ccc(CCNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)cc1	1775971240	HAYZUHPJSYYXAI-SSEXGKCCSA-N	508.622	4.546	10	50	KJCA	
O=C1[C@@H]2[C@H](c3ccc(Cl)cc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	100414196	JXCDQZPILSWKLP-ACRUOGEOSA-N	537.311	4.597	10	50	KJCA	
O=C1[C@@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Br)cc1	100365689	VGBHKWPTSIHOCH-ACRUOGEOSA-N	536.765	4.798	10	50	KJCA	
COc1cccc(N2C(=O)[C@@H]3[C@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1	4150553	JUQYVWPODHWDKS-ONTIZHBOSA-N	522.340	4.697	10	50	KJCA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)C(F)(F)F	8435011	HOEOQXKDGICWOO-UHFFFAOYSA-N	547.598	4.849	10	50	KJCA	
Cc1nc2sc(C(=O)OCCN(C)C(=O)c3sc4nc(C)c(C)c(C)c4c3N)c(N)c2c(C)c1C	12372285	VUBMNKUYCWZGER-UHFFFAOYSA-N	511.673	4.850	10	50	KJCA	
CCCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c2cc(Br)ccc21	16732215	XRLZMBPNGUNEEK-HNENSFHCSA-N	503.443	4.986	10	50	KJCA	
CCc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccccc4I)C(=O)[C@H]32)cc1	169617430	CGXVCUKBELAARW-ZLNRFVROSA-N	577.374	4.549	10	50	KJCA	
Cc1c(N2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4ccc(Cl)cc4)c4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C	100836791	KLWIGVTXWJIKBR-LCUIJRPUSA-N	616.124	4.899	10	50	KJCA	
COc1cc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc(OC)c1OC	59821825	QKDKMWCSBFZULM-LDADJPATSA-N	526.558	4.961	10	50	KJCA	
C[C@H](O)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O	95618827	ISJVOEOJQLKSJU-JOVCZUTNSA-N	721.646	4.548	10	50	KJCA	world
CC1=NN(c2ccc(C)cc2)C(=O)C1=CN=c1cccc(NC=C2C(=O)N(c3ccc(C)cc3)N=C2C)[nH]1	1857524819	NQIUUQWGFXDBRS-UHFFFAOYSA-N	505.582	4.557	10	50	KJCA	
CCN(CC)c1ccc(CN2C[C@@H](NCc3cccc(Cl)c3)C[C@H]2C(=O)NCc2cccnc2)cc1	32547733	SKZABSDANZIGAS-XCZPVHLTSA-N	506.094	4.630	10	50	KJCA	
CCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(Br)c3)C(=O)c3ccccc3C2=O)cc1	239310118	IDGKTPAFWVYTSK-ZRBLBEILSA-N	530.374	4.707	10	50	KJCA	
Cc1cccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Cl)cc4Cl)C(=O)[C@H]32)c1	169617240	JQOOUOQBZHOQPB-VSKRKVRLSA-N	506.341	4.997	10	50	KJCA	
O=S(=O)(O)CCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21	2516792	BQBPFFIDYWREFH-UHFFFAOYSA-O	596.581	4.962	10	50	KJCA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(N5CCOCC5)cc4)CCC[C@@H]3[C@@H]2c2ccc(N3CCOCC3)cc2)n1	8450937	LGWHSOQDLXGCQF-GLADLCIRSA-N	625.730	4.921	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Br)cc4)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1C	101107353	BOVQGPWUTPNZPJ-YTFSRNRJSA-N	530.374	4.761	10	50	KJCA	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)cc3Cl)C(=O)c3ccccc3C2=O)cc1	239274975	BADACNGLHQXBIU-BDTNDASRSA-N	506.341	4.997	10	50	KJCA	
C[C@H](O)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O	150339331	ISJVOEOJQLKSJU-JIZGYYQTSA-N	721.646	4.548	10	50	KJCA	world
CCN1C(=O)/C(=C\c2c(N3CCC(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	33333508	LFRUZJVFQYKUEV-OQKWZONESA-N	504.681	4.683	10	50	KJCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1	101129846	LIYTVFAOBHTWGS-VQYZLWMVSA-N	539.704	4.716	10	50	KJCA	
CCOC(=O)C1=C(C(=O)OCC)SC(=C2C(=S)C(C)(C)N(C(=O)CN3C(=O)c4ccccc4C3=O)c3c(OC)cccc32)S1	150401683	XPCOFXFPWVPOKS-UHFFFAOYSA-N	652.772	4.973	10	50	KJCA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccc(C)cc4)C3=O)c3ccccc32)cc1	100871384	WNEBFOYGGLLIEY-QPLCGJKRSA-N	571.680	4.929	10	50	KJCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)Nc4nnc([C@H]5CCCO5)s4)c4ccccc34)[C@H]21	888090856	XSUSPGAVYNLSOG-GJZUVCINSA-N	528.638	4.520	10	50	KJCA	
COc1ccc(CNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)cc1OC	1775942336	AYEFSIZNEBQBSE-SSEXGKCCSA-N	524.621	4.512	10	50	KJCA	
CCOC(=O)COc1c(Br)cc(/C=C2/C(=O)N(c3cc(C)cc(C)c3)C(=O)N=C2O)cc1OC	97960558	VRLWVRGKYFFQBY-RQZCQDPDSA-N	531.359	4.523	10	50	KJCA	
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]21	169697165	PQHOEFVMQZJKPK-NWFVXXGESA-N	603.240	4.623	10	50	KJCA	
Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12	100427510	IUMREHFXLZJHNY-FSSWDIPSSA-N	506.341	4.997	10	50	KJCA	
COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)c(O)cc2c(-c3ccccc3)cc(=O)oc12	1848443141	XBPFYAGSGAGSHG-NRFANRHFSA-N	523.541	4.827	10	50	KJCA	
COc1cccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1	4150554	JUQYVWPODHWDKS-JAXLGGSGSA-N	522.340	4.697	10	50	KJCA	
CN(C)c1c([N+](=O)[O-])cc(C(=C(Cl)Cl)c2cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]	104202951	ZBPPCZHWZQOHOM-UHFFFAOYSA-N	515.266	4.646	10	50	KJCA	
COC(=O)C[C@@H](c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414188	QQMPBABZSOJSRI-IBGZPJMESA-N	567.978	4.823	10	50	KJCA	
CCN(CC)c1ccc(CN2C[C@@H](NCc3ccc(-c4ccccc4)cc3)C[C@H]2C(=O)NCCOC)cc1	32540561	KSTAPOLQUMHYSX-SMCANUKXSA-N	514.714	4.695	10	50	KJCA	
COC(=O)C[C@@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263585725	LQEXRKJSUFCJMT-SANMLTNESA-N	573.642	4.841	10	50	KJCA	biogenic
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc1[N+](=O)[O-]	100740653	CFSKPWWQGMYTLZ-STZFKDTASA-N	538.607	4.912	10	50	KJCA	
CCCC(=O)N1c2ccc(OC)cc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C	8435535	IVGTVKJEJBIJLE-UHFFFAOYSA-N	507.655	4.697	10	50	KJCA	
CCN(CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)cc1	100191306	PPNMTUTWKOTQHT-OQKWZONESA-N	529.659	4.554	10	50	KJCA	
Cc1cc(Br)ccc1N1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NC1=S	6791276	KFKDINAODNRAPB-WJDWOHSUSA-N	512.341	4.757	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(NC[C@@H]3CCCO3)nc12	8779044	NVDODKFVVMUOFE-WRGIITOHSA-N	506.653	4.556	10	50	KJCA	
O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(C4=S=CC=C4)C=CC2=C3)cc1)NCCC(=O)NCCC(=O)NCCNC[C@@H](O)COc1cccc2ccccc12	1772718242	PPFYZHZCIIVDEX-QYCCRINZSA-N	947.915	4.904	10	50	KJCA	
COc1ccc(/C=C2\SC(N3CCN(C(=O)CCCN4C(=O)/C(=C/c5cccs5)SC4=S)CC3)=NC2=O)cc1	33353520	XUWPUDFAWGNXLC-QLBLWQCWSA-N	598.797	4.553	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@H]32)cc1	195528696	XEVKEAOOTIRCCP-VSKRKVRLSA-N	505.448	4.709	10	50	KJCA	
CCCCCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	101130653	PNWYJQFRUUGNDM-HKOYGPOVSA-N	563.749	4.730	10	50	KJCA	
Cc1ccc2nc(N3CCN(c4cccc(Cl)c4)CC3)c(/C=C3/SC(=S)N(CC(C)C)C3=O)c(=O)n2c1	1817824	DARQFQMLPDKXCE-HYARGMPZSA-N	554.141	4.840	10	50	KJCA	
CC(C)CN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)SC1=S	100728414	ZMEOQWYDWNDCNH-HYARGMPZSA-N	526.709	4.647	10	50	KJCA	
COCCCNC(=O)[C@@H](c1ccc(N(C)C)cc1)N(CC12CCC(C(=O)OC)(CC1)CO2)C(=O)[C@H](C)Oc1ccc(C(F)(F)F)cc1	2325851147	QEBIGPCZFMMBON-AIKLOTHWSA-N	663.734	4.764	10	50	KJCA	
CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1O	8871931	SSUBUAOYOYHRIH-MRXNPFEDSA-N	514.305	4.666	10	50	KJCA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1	2307073	LIYTVFAOBHTWGS-CPOKCXMASA-N	539.704	4.716	10	50	KJCA	
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3ccc(Cl)cc3Cl)C(=O)c3ccccc3C2=O)cc1	239203271	SBJMOADHEGSXKL-ZRBLBEILSA-N	564.377	4.865	10	50	KJCA	
COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)ccc1OCc1ccccc1Cl	1210641	RNYCYGCYJDHHMW-BKUYFWCQSA-N	512.012	4.869	10	50	KJCA	
CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1OC	100531623	XHNDUHIGWAVEBI-WUXMJOGZSA-N	577.227	4.837	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4ccccc4C)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8450902	DXVMSHHNSQLDQP-OGMUYLFESA-N	597.737	4.760	10	50	KJCA	
Cc1ccc(S(=O)(=O)Nc2cc([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)cc1	3878241	YPOSVSICFZOGQX-FQEVSTJZSA-N	509.502	4.821	10	50	KJCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCc4ccccc4)C3=O)c3ccccc32)cc1	100797836	VQIOOQULDCQPGC-QPLCGJKRSA-N	543.670	4.885	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1Br	101145646	ILPOXZUIIHPZKN-PWRODBHTSA-N	536.765	4.798	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2997233	DPEOKBJRCVKDIP-PRLWALMFSA-N	592.117	4.876	10	50	KJCA	
COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)cc3[C@@H]3C=CC[C@H]32)cc1[N+](=O)[O-]	230193608	SMKBOLMZQKFVCM-FHAGJXEFSA-N	521.551	4.929	10	50	KJCA	
CCOc1cc(/C=C2/SC(=S)NC2=O)cc(Br)c1OCCOc1cccc(OC)c1	2961085	XSJNBMFGATYJIS-WOJGMQOQSA-N	510.431	4.803	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]23)cc1	13512728	JKOQUUPJGAPAQR-FSSWDIPSSA-N	506.341	4.997	10	50	KJCA	
C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1	43100810	XDAOLTSRNUSPPH-XMMPIXPASA-N	534.491	4.968	10	50	KJCA	world
Cc1ccc2nc(N3CCC(C)CC3)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(=O)n2c1	33333837	OYUWLCTVDVNVFX-CJLVFECKSA-N	504.681	4.683	10	50	KJCA	
COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ncc(Cc4ccc(C)cc4)s3)C2=O)cc1OC	1746908	WQZCDWLSGPZMDB-MTJSOVHGSA-N	525.677	4.899	10	50	KJCA	
COc1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4cc(Br)ccc4O)[C@H]3C2=O)cc1	238900303	ISCGDTXDYPVVLB-YPAWHYETSA-N	529.774	4.868	10	50	KJCA	
Cc1ccc(CN2C(=O)/C(=C\c3c(N4CCC(C)CC4)nc4ccc(C)cn4c3=O)SC2=S)cc1	35240007	IODPSUHSALLOQR-HYARGMPZSA-N	504.681	4.949	10	50	KJCA	
COC(=O)C[C@H](c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253402085	GAIKJOGQIJBQEV-XMMPIXPASA-N	623.058	4.983	10	50	KJCA	biogenic
COc1ccc(CCNC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)cc1OC	1775970740	CCLHIKYJAWMJHY-WJOKGBTCSA-N	538.648	4.554	10	50	KJCA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(N5CCOCC5)cc4)CCC[C@@H]3[C@H]2c2ccc(N3CCOCC3)cc2)n1	8450936	LGWHSOQDLXGCQF-OLESTPTPSA-N	625.730	4.921	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Br)cc1	101099868	VGBHKWPTSIHOCH-PWRODBHTSA-N	536.765	4.798	10	50	KJCA	
CCN1/C(=C\C=c2/s/c(=C3/C(=O)N(c4ccccc4)N=C3Nc3ccccc3)n(CC)c2=O)Sc2ccc(OC)cc21	106481100	ZHDSVHVZCAQOGW-XPHNGISESA-N	595.750	4.816	10	50	KJCA	
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)c(Br)cc1OCc1ccc(Cl)cc1Cl	671154	JKZXJMIGHITRLL-UHFFFAOYSA-N	530.227	4.648	10	50	KJCA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OC	2533023	RUKZEXGTQSONMP-SPMKTWQFSA-N	507.637	4.937	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccccc1C(F)(F)F	101482154	KXFPUEAMDGWNNW-PWRODBHTSA-N	509.411	4.540	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2188887	XDTSTILBSCRLIA-RISWYLRJSA-N	593.061	4.686	10	50	KJCA	
COc1ccc(N2CC[C@@](C)(O)[C@]2(C(=O)OC2CCC3(CC2)OCCO3)c2ccc(Br)cc2)cc1	601200742	STRPAEJSGZVDHX-XNMGPUDCSA-N	546.458	4.543	10	50	KJCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)NC[C@H]4CCCN5CCCC[C@@H]45)c4ccccc34)[C@H]21	888105073	WAMSJHSUMFKZQV-YNSKKZRUSA-N	525.697	4.559	10	50	KJCA	
CN(c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(CCc2ccccc2)C1=O)C1CCCCC1	33412894	VRCPYMZRPADCGO-RELWKKBWSA-N	504.681	4.907	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N(C)Cc3ccccc3)nc12	1464590	DSVATZUQXOPCMH-STZFKDTASA-N	502.621	4.634	10	50	KJCA	
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	100738263	XENIGWNELNYCGB-GUBFPNNNSA-N	560.520	4.690	10	50	KJCA	
CCN(CC)c1ccc(CN2C[C@@H](NCc3ccc(SC)cc3)C[C@H]2C(=O)NCc2cccnc2)cc1	32511774	OABWYSKJXLBBDA-WNJJXGMVSA-N	517.743	4.699	10	50	KJCA	
CC(C)c1nnc(NC(=O)CCn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@@H]32)s1	1772500462	FHLUBVXWXQEQKX-RUZDIDTESA-N	500.628	4.792	10	50	KJCA	
COc1ccc(CCN2C(=O)/C(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)SC2=S)cc1OC	100308635	LRDSCTBDWYZVBZ-HZHRSRAPSA-N	525.604	4.969	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100617695	DPEOKBJRCVKDIP-FUFNRSNVSA-N	592.117	4.876	10	50	KJCA	
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)cc1	100871406	VRZOHTGCBVVELG-NTWBUQQASA-N	543.714	4.886	10	50	KJCA	
COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1(O[C@H]2c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	239310491	IMKHPGFFJLWECS-BDTNDASRSA-N	522.340	4.697	10	50	KJCA	
CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=O)N=C2O)cc(Br)c1OCC(=O)OC	59778392	JKGUCHODCVSCRZ-OVCLIPMQSA-N	537.750	4.560	10	50	KJCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c3ccccc32)cc1	100836758	RUWQJCDNCGMDHW-RFBIWTDZSA-N	595.706	4.554	10	50	KJCA	
CCOCCCN1C(=O)/C(=C\c2c(N3CCN(c4cccc(Cl)c4)CC3)nc3c(C)cccn3c2=O)SC1=S	101128895	FBYMBODDLPXHRM-PTGBLXJZSA-N	584.167	4.611	10	50	KJCA	
CC(C)c1csc(CCNC(=O)Cn2c3c(c4ccccc42)CCN2C(=O)c4ccccc4N(C)[C@H]32)n1	253399162	CQICLCWQVRXQFK-NDEPHWFRSA-N	513.667	4.727	10	50	KJCA	biogenic
COC(=O)C[C@@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413501	FUKAOWGJYQHLGN-SANMLTNESA-N	615.679	4.776	10	50	KJCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1	1306762	GSLPCPZUUHIATM-MRCUWXFGSA-N	509.996	4.690	10	50	KJCA	
COc1ccc(CCN2C(=O)/C(=C\c3c(N(C)C4CCCCC4)nc4ccccn4c3=O)SC2=S)cc1OC	101128010	AVMWCGNGADDOCP-HKOYGPOVSA-N	564.733	4.925	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	2063094	RCICFUVSXHILES-ORVZPOCUSA-N	576.074	4.588	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	2997151	HGVIEHZLXAKRFM-AHQATDLNSA-N	555.700	4.806	10	50	KJCA	
COc1cc(/C=C2\C(=O)N(c3ccc(C)cc3)C(=O)N=C2O)ccc1OCCOc1ccc([N+](=O)[O-])cc1	13940642	JEDLUUOUNYZNQD-JCMHNJIXSA-N	517.494	4.876	10	50	KJCA	
O=C(Cn1cc(/C=C2/C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccccc1	2301081	ZGMITPPXFDGEQL-XKZIYDEJSA-N	514.994	4.765	10	50	KJCA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)cc1	100871311	LLMPRKCXBTXIOT-VHXPQNKSSA-N	533.606	4.591	10	50	KJCA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)cc1	100871326	JJJUNVDESQGRTI-IZHYLOQSSA-N	575.643	4.759	10	50	KJCA	
CC1CCN(c2cc(N3CCC(C)CC3)c([N+](=O)[O-])cc2/C=c2/sc3nc4ccccc4n3c2=O)CC1	3876782	ULQUYWVWBYTTFP-WGOQTCKBSA-N	517.655	4.838	10	50	KJCA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1O	15836411	WUOONKIYORZYRB-VZUCSPMQSA-N	500.132	4.527	10	50	KJCA	
Cc1ccc(N2C(=O)/C(=C/c3cc(I)cc(I)c3O)C(O)=NC2=S)cc1C	33355347	WQKQUTHERQMRDS-VGOFMYFVSA-N	604.207	4.890	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(C(C)C)C3=O)c(N3CCN(c4cccc(Cl)c4)CC3)nc12	2320339	JIYAHHZAXHAOBH-RCCKNPSSSA-N	540.114	4.593	10	50	KJCA	
Oc1c(I)cc(I)cc1CNCC1CCN(Cc2ccccc2)CC1	252550328	SJFGFJFOIAJCTO-UHFFFAOYSA-N	562.233	4.603	10	50	KJCA	
Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	100415507	JDTVXFKPRROASM-FKBYEOEOSA-N	506.341	4.997	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2055766	QMVGEBXYPREQRE-DEDRDRDXSA-N	597.737	4.842	10	50	KJCA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c1	2376905	KGLMCJBXQFWOLL-FVHJOOJJSA-N	539.704	4.635	10	50	KJCA	
COC(=O)CN1[C@@H](c2cc([N+](=O)[O-])cc(OC)c2O)Nc2ccc(Br)cc2[C@H]1c1ccccc1	252488375	IQPQMQPQHNYBAB-VWNXMTODSA-N	528.359	4.760	10	50	KJCA	
O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(C4=S=CC=C4)C=CC2=C3)cc1)NCCC(=O)NCCC(=O)NCCNC[C@H](O)COc1cccc2ccccc12	1772718241	PPFYZHZCIIVDEX-QLCFTWLVSA-N	947.915	4.904	10	50	KJCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)Nc4nnc([C@H]5CCCO5)s4)c4ccccc34)[C@@H]21	888090854	XSUSPGAVYNLSOG-ATIYNZHBSA-N	528.638	4.520	10	50	KJCA	
CC(=O)[C@@H](/N=N/c1ccccc1OCCOc1ccccc1/N=N/[C@H](C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	150341950	PUNNQKXGKNOLTB-XGTMAALVSA-N	732.714	4.844	10	50	KJCA	in-vitro
CC(C)C[C@]1(C(=O)O)N[C@H](c2cc(Cl)cc(Cl)c2O)[C@@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@H]21	245235997	PQHOEFVMQZJKPK-MIVHDCIWSA-N	603.240	4.623	10	50	KJCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(F)(F)F)c3ccc(C)cc32)S1	8387358	DFFOFNLBKZOAQY-UHFFFAOYSA-N	517.572	4.759	10	50	KJCA	
Cc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)c1	13756373	NJXJKWLIBPEGAR-FDFHNCONSA-N	506.341	4.997	10	50	KJCA	
CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1	100837079	LEPVYROVSQZHJH-XYUXXQEKSA-N	553.731	4.962	10	50	KJCA	
CCCCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC	8443633	ZYWPGNAVNKJBGE-PDGQHHTCSA-N	564.376	4.544	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccccc3Cl)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)N1c1ccc(Br)cc1	101133392	SNRIIZHGTUHORD-PWRODBHTSA-N	536.765	4.798	10	50	KJCA	
CN(Cc1cc(I)cc(I)c1O)C1(c2nnnn2-c2ccccc2)CCCCC1	102735579	SWNOKQRSRIDTCU-UHFFFAOYSA-N	615.257	4.869	10	50	KJCA	
O=S(=O)(O)c1cc(Cl)cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(Cl)cc(S(=O)(=O)O)c4O)c(O)c3c2O)c1O	169730947	XDNFKABIVXQRES-NBHCHVEOSA-N	789.540	4.787	10	50	KJCA	
COc1ccc([C@H]2c3ccc(O)c(O)c3O[C@]34NC(=S)N[C@@H](c5ccc(OC)cc5)[C@H]3CCC[C@@H]24)cc1	245238287	ISPSPYAXVKKUQA-LGQAQBNXSA-N	518.635	4.971	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@H]1c1ccccc1	6353993	TVNLBAMFFHFQDY-CSJROMOCSA-N	511.647	4.514	10	50	KJCA	
Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(Cl)c3)C(=O)c3ccccc3C2=O)cc1Cl	101117354	QGULSHDXKFCOIL-BDTNDASRSA-N	506.341	4.997	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1OC	6354007	FKAYUKLALPFOJN-QTTRZTASSA-N	562.091	4.868	10	50	KJCA	
CCCC(=O)N[C@H](Oc1ccc(/C=C2/SC(=S)N(CCCOC)C2=O)cc1)C(Cl)(Cl)Cl	100162705	UFELZIAMOSAEKU-NKAIQICCSA-N	525.907	4.916	10	50	KJCA	
COc1cc(/C=C2/SC(=S)N(CCCC[C@H](C(=O)O)N3C(=O)/C(=C\c4ccc(O)c(OC)c4)SC3=S)C2=O)ccc1O	150427132	JMSSAZALVKCYRE-HSLYWFPCSA-N	646.790	4.841	10	50	KJCA	
CCN(CC)c1ccc(CN2C[C@@H](NCc3ccc(Cl)cc3)C[C@H]2C(=O)NCc2cccnc2)cc1	39544178	NDBSDNMOUXBGAK-XCZPVHLTSA-N	506.094	4.630	10	50	KJCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCCCC4)C3=O)c3ccccc32)cc1	1817945	RMWGAKXCKKDMLJ-VHXPQNKSSA-N	521.664	4.975	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC	102260689	OPCDOQDDUYBWEG-KEPJHFNWSA-N	571.699	4.531	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4cccc(Cl)c4Cl)C(=O)[C@H]32)cc1	169620298	NTSJIRBXMCCEEV-SJBKTWHCSA-N	506.341	4.997	10	50	KJCA	
CC(=C/c1sc2ccccc2[n+]1CCCS(=O)(=O)O)/C=C1/Sc2ccccc2N1CCCS(=O)(=O)O	1861348	UWKASGMADAVFBW-UHFFFAOYSA-O	567.756	4.602	10	50	KJCA	
COC(=O)C[C@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409413400	CKYDHKZNNWFWEW-AREMUKBSSA-N	573.642	4.841	10	50	KJCA	
COc1cc(/C=C2/SC(=S)N(CCC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc(OC)c1OC	100323880	PHZDUAGNBGNFGL-HKOYGPOVSA-N	540.707	4.785	10	50	KJCA	
Oc1c(I)cc(I)cc1CN1CCCC[C@@H]1c1cccnc1	100504698	QWNIRZWIKDTASE-MRXNPFEDSA-N	520.152	4.724	10	50	KJCA	
CCCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC	2959613	HSEDDMYEXYAGMA-NTUHNPAUSA-N	553.793	4.584	10	50	KJCA	
COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	4150549	JCLMWYCLVUYTFW-ONTIZHBOSA-N	522.340	4.697	10	50	KJCA	
COc1ccc(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)cc1C	20255497	KIFMJZQDTMEYNQ-BDYUSTAISA-N	510.053	4.888	10	50	KJCA	
Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4)c(O)c23)cc1	78243666	HLKZQPNLIIVOFX-OCOZRVBESA-N	577.618	4.563	10	50	KJCA	
CCCCCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccc([N+](=O)[O-])cc4O)N(c4ccccc4)O[C@H]3C2=O)cc1	229874614	JOIKJQPYKCXRGS-JIMJEQGWSA-N	517.538	4.921	10	50	KJCA	
O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c(CN3CCOCC3)c(O)ccc12	19790391	BVVBYHKGUSTGPD-UHFFFAOYSA-N	500.267	4.904	10	50	KJCA	
CCOc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(C(F)(F)F)cc3)C4=O)CC2)c1O	102158734	AIXZLECBALPQQH-UHFFFAOYSA-N	539.554	4.928	10	50	KJCA	
CCCCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(OCC)cc3)c3ccccc32)SC1=S	9041996	POETVSBBJIHGMC-FCQUAONHSA-N	509.653	4.832	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(I)c(C)c4)c3C)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8407844	VFBAONUWCDAPNR-WQNUKSJVSA-N	681.552	4.848	10	50	KJCA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCc4ccccc4)C3=O)c3ccccc32)cc1	100837159	XVFVLUUJTLKCKF-QPLCGJKRSA-N	571.680	4.663	10	50	KJCA	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(Cl)c3Cl)C(=O)c3ccccc3C2=O)cc1	245377222	JCLMWYCLVUYTFW-VWPQPMDRSA-N	522.340	4.697	10	50	KJCA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccccc4)C3=O)c3ccccc32)cc1	100837161	HKGKBBDCZCRCSP-IZHYLOQSSA-N	557.653	4.620	10	50	KJCA	
CCCCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4O)[C@H]3C2=O)cc1	245326357	JOIKJQPYKCXRGS-TWJOJJKGSA-N	517.538	4.921	10	50	KJCA	
COc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@]23SC(=S)N(Cc2ccco2)C3=O)cc1OC	248142402	QVJRDTBWOVHLRN-GTKZSKITSA-N	570.092	4.626	10	50	KJCA	
COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3/C=C3/SC(=S)N(Cc4ccccc4)C3=O)CC2)cc1	101128783	BLIIUGYYSUIQNZ-LGUFXXKBSA-N	583.739	4.740	10	50	KJCA	
Cc1ccccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]21	101117261	IUMREHFXLZJHNY-VSKRKVRLSA-N	506.341	4.997	10	50	KJCA	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(I)c1OC	2915983	NWPLPKDQRBQWEF-WUXMJOGZSA-N	577.227	4.837	10	50	KJCA	
CCOc1ccc2c(c1)C(=C1SC(C(=O)OC)=C(C(=O)OC)S1)C(=S)C(C)(C)N2C(=O)C1CC1	8431821	ZJCAIOMWJZIKGD-UHFFFAOYSA-N	519.666	4.697	10	50	KJCA	
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)c3ccccc32)c(OC)c1	100871638	MLHGGBMKFMUBEV-DQSJHHFOSA-N	619.721	4.520	10	50	KJCA	
C[C@H](O)[C@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O	253387884	ISJVOEOJQLKSJU-PCXZRXNJSA-N	721.646	4.548	10	50	KJCA	world
CC(C)(C)OC(=O)NCCC(=O)OCCOCCOCCOCCOC(=O)C(C)(COC(=O)CCCCCN=[N+]=[N-])COC(=O)CCCCCN=[N+]=[N-]	1501018263	RLLHKEUTDVVHOB-UHFFFAOYSA-N	759.855	4.872	10	50	KJCA	
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(Cl)c(C)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	4119500	QDMWPZFGSSJWSC-HJOGWXRNSA-N	543.959	4.520	10	50	KJCA	
CCOC(=O)c1c(NC(=O)c2ccc(N/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2)sc2c1CCCC2	8455944	QZSUZIVUSZACJM-JWGURIENSA-N	572.643	4.943	10	50	KJCA	
COC(=O)[C@@H]1[C@H](C)[C@H](OC)C=CO[C@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C	1857790213	BZOQTGADCSFWHV-VBGVCUQDSA-N	697.778	4.612	10	50	KJCA	
COc1ccc(N2C(=O)c3cc(I)ccc3N[C@H]2c2cccc(OC)c2O)cc1	668168	RRNPIVVZJQTFNG-OAQYLSRUSA-N	502.308	4.785	10	50	KJCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c3ccccc32)cc1	100836475	PORAARUMGMWNEB-SGEDCAFJSA-N	625.732	4.644	10	50	KJCA	
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)COc3ccccc3)c3cc(OC)ccc32)S1	8386961	NHQPFNSYPAFQBH-UHFFFAOYSA-N	571.698	4.976	10	50	KJCA	
CN1C[C@H](c2ccc(Cl)cc2)[C@]2(SC(=S)N(Cc3ccco3)C2=O)[C@]12C(=O)Nc1ccc(F)cc12	247961183	DTAIXEYKHUWKQM-BTZRARBUSA-N	528.030	4.748	10	50	KJCA	
C/C(Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F	6088396	BXLUWNRROLJFHD-XMHGGMMESA-N	573.582	4.847	10	50	KJCA	
O=C1/C(=C/c2c(N3CCC(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1C[C@@H]1CCCO1	100761984	HQBVZZODZFMGOK-WPJOPHNKSA-N	546.718	4.534	10	50	KJCA	
COc1ccc(C=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)cc1COc1ccc(NC(C)=O)cc1	2049286276	KZMNNEJCKCOELH-UHFFFAOYSA-N	527.577	4.824	10	50	KJCA	
CCOCCCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S	16732077	JZUULQLQWYLKBK-VXPUYCOJSA-N	517.470	4.994	10	50	KJCA	
CCOC(=O)c1ccc2c(c1)N(CC)/C(=C/C=C/c1n(CC)c3ccc(C(=O)OCC)cc3[n+]1CCCS(=O)(=O)O)N2CC	4013454	KQWVLCVNSSNCQU-UHFFFAOYSA-O	625.768	4.801	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCCC4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12	100842346	UELUGESVNPRRPC-PLRJNAJWSA-N	559.761	4.859	10	50	KJCA	
COc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H](c3ccc(N(C)C)cc3)C2)cc1OC	9009709	DNXKZEZLVGYCLF-HSZRJFAPSA-N	519.598	4.787	10	50	KJCA	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1	100320759	KQULJOXLCKWTMF-ODLFYWEKSA-N	552.337	4.611	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2784180	GBUVQIJDJWMJPO-GTWFGUSFSA-N	592.515	4.887	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)c(NCc3ccco3)nc12	33927081	VLUWSQRYENVRLX-RCCKNPSSSA-N	502.621	4.652	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(c4ccc(C(F)(F)F)cc4)C(=O)[C@H]23)cc1	100497488	XEVKEAOOTIRCCP-FKBYEOEOSA-N	505.448	4.709	10	50	KJCA	
COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c(C)cc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O	225105403	BCYPBMFLUDSDMI-RRPBDJRISA-N	813.779	4.827	10	50	KJCA	
COC(=O)C[C@@H](c1ccc(-c2ccccc2)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253412685	RSQLHOMFADUZDF-VWLOTQADSA-N	544.604	4.631	10	50	KJCA	biogenic
O=C1/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC(=S)N1C[C@H]1CCCO1	16731876	AWBLPFIMSDNFBV-DVSFIDLUSA-N	515.454	4.746	10	50	KJCA	
COCCCNC(=O)[C@H](c1ccc(N(C)C)cc1)N(CC12CCC(C(=O)OC)(CC1)CO2)C(=O)[C@@H](C)Oc1ccc(C(F)(F)F)cc1	2325851149	QEBIGPCZFMMBON-JMTYWADTSA-N	663.734	4.764	10	50	KJCA	
CCn1cc([N+](=O)[O-])c(C(=O)N2N=C3/C(=C/c4ccc(N5CCOCC5)cc4)CCC[C@H]3[C@@H]2c2ccc(N3CCOCC3)cc2)n1	8450935	LGWHSOQDLXGCQF-FNMCHMFSSA-N	625.730	4.921	10	50	KJCA	
COc1ccc(N2C(=O)NC(=O)/C(=C/c3cc(Br)c(OCCOc4ccccc4OC)c(OC)c3)C2=O)cc1	6645195	RROVPVMVVVTKNV-ZHZULCJRSA-N	597.418	4.599	10	50	KJCA	
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1	13739178	AMPOUGCJFWSGHJ-SCWSXOCZSA-N	516.069	4.581	10	50	KJCA	
Oc1c(I)cc(I)cc1CN1CCCC[C@H]1c1cccnc1	100504695	QWNIRZWIKDTASE-INIZCTEOSA-N	520.152	4.724	10	50	KJCA	
Oc1c(I)cc(I)cc1CN1CCN2CCC[C@H]2[C@H]1C1CCCCC1	826647486	IPBVJTRJZHRMMT-RBUKOAKNSA-N	566.265	4.830	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(NCCCn3ccnc3)nc12	59821343	MHSAWYHDVXZACC-ODENVGOISA-N	530.679	4.664	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1Br	101145648	ILPOXZUIIHPZKN-PCCBWWKXSA-N	536.765	4.798	10	50	KJCA	
Cc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1	231986825	KVJXQZRHQQUTSM-NBHCHVEOSA-N	716.706	4.685	10	50	KJCA	
COC(=O)C[C@H](c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O)c1cccc2ccccc12	253413993	WDWFQRFQOAHRKL-MHZLTWQESA-N	528.605	4.524	10	50	KJCA	
CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CCN(c5ccc(OC)cc5)C[C@H]43)C2=O)cc1	248320425	SFOMCXHUHXGWIV-QCENPCRXSA-N	524.621	4.532	10	50	KJCA	
CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)Nc4nnc([C@@H]5CCCO5)s4)c4ccccc34)[C@H]21	888090857	XSUSPGAVYNLSOG-NVQXNPDNSA-N	528.638	4.520	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	2063092	RCICFUVSXHILES-IYVASWNSSA-N	576.074	4.588	10	50	KJCA	
Cc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)c(Cl)c4)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100534189	ZYJNHRKOXUVWMK-FDFHNCONSA-N	506.341	4.997	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1OC	6353990	PIZSNEAEBMHOOU-XQNWCSQWSA-N	541.673	4.523	10	50	KJCA	
CCCC[C@@H](CC)CN1C(=O)/C(=C\c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	101123888	WAFFNGQZMJFKLV-MFTRDONSSA-N	557.786	4.555	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccccc1C(F)(F)F	18122382	KXFPUEAMDGWNNW-PCCBWWKXSA-N	509.411	4.540	10	50	KJCA	
O=C(CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21)Nc1cccc(Cl)c1	1240405	CXNKRJPFSZMPCT-MRCUWXFGSA-N	509.996	4.690	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3cccc(I)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Br)cc1	150645350	OIOVCZZXHAXGNC-PCCBWWKXSA-N	628.216	4.749	10	50	KJCA	
CC(C)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc32)SC1=S	2318781	SBOMYPWDYNHPEE-HNENSFHCSA-N	505.543	4.671	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@@H]32)cc1	100677039	JKOQUUPJGAPAQR-BDTNDASRSA-N	506.341	4.997	10	50	KJCA	
Cc1ccc([C@@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)[C@H]32)cc1	100677044	JKOQUUPJGAPAQR-VSKRKVRLSA-N	506.341	4.997	10	50	KJCA	
COC(=O)C[C@H](c1ccc(-c2cc(C(=O)O)ccc2Cl)o1)c1c(O)n(CCc2ccc(O)c(O)c2)c(C)cc1=O	409414189	QQMPBABZSOJSRI-LJQANCHMSA-N	567.978	4.823	10	50	KJCA	
COc1ccc([C@H]2c3ccc(O)c(O)c3O[C@]34NC(=S)N[C@@H](c5ccc(OC)cc5)[C@@H]3CCC[C@@H]24)cc1	230020854	ISPSPYAXVKKUQA-WQQHWKMXSA-N	518.635	4.971	10	50	KJCA	
COc1cc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)N=C2O)ccc1OCCOc1ccc([N+](=O)[O-])cc1	13940066	VXRKURLJHHSQDB-JCMHNJIXSA-N	517.494	4.876	10	50	KJCA	
Cc1ccccc1NC(=O)CN1C(=O)/C(=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c2ccccc21	16805553	APFWXSNIRYZNQQ-VHXPQNKSSA-N	517.607	4.891	10	50	KJCA	
COc1ccc(N2C(=O)[C@@H]3[C@@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1	101142665	JCLMWYCLVUYTFW-TUNNFDKTSA-N	522.340	4.697	10	50	KJCA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Br)cc1)C1(O[C@H]2c2cccc(I)c2)C(=O)c2ccccc2C1=O	150416436	OIOVCZZXHAXGNC-HBMCJLEFSA-N	628.216	4.749	10	50	KJCA	
C[C@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)NCCc3ccccc3)c3ccccc32)SC1=S	100872206	ZUVFYADEVFMHSW-ZTUOXYGRSA-N	527.671	4.725	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(N3CCN(Cc4ccccc4)CC3)nc12	100770189	LKPPCKDFBQBUBN-XHPQRKPJSA-N	567.740	4.727	10	50	KJCA	
O=C(O[C@@H]1[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)C2)c1cc(O)c(O)c(O)c1	150528319	KTLUHRSHFRODPS-QGHODOSXSA-N	882.736	4.958	10	50	KJCA	biogenic
CCC1=NN2C(=N)/C(=C/c3cc(I)c(OCc4ccccc4)c(OC)c3)C(=O)N=C2S1	100720232	QPBFRNJIVREKEU-WLNNWNTISA-N	546.390	4.908	10	50	KJCA	
CCCCc1cc(=O)oc2c([C@@H](CC(=O)OC)c3cc4cccc5c4n(c3=O)CCC5)c(O)c(O)cc12	1848442881	MXJDKBLUZFFWMW-FQEVSTJZSA-N	503.551	4.503	10	50	KJCA	
Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O	101482142	JDTVXFKPRROASM-BHDDXSALSA-N	506.341	4.997	10	50	KJCA	
COc1nccc(N(C)c2ccc(C)c(-c3cn(Cc4cc(C5CCN(C(=O)c6cnc7c(c6)c(O)nc(=O)n7Cc6ccccc6)CC5)no4)nn3)c2)n1	2325847393	HAHIPDOZRRXVDJ-UHFFFAOYSA-N	739.797	4.735	10	50	KJCA	
COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc(Br)c1OC	105618519	WNEHFQAPHJSZAT-VZUCSPMQSA-N	533.684	4.805	10	50	KJCA	
CC[C@@H](C)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N(C)C)cc2)SC1=S	2367423	HQAYDDOXTMGHGB-JVDNRXPZSA-N	526.709	4.789	10	50	KJCA	
CCOC(=O)c1c(CN2CCCC2)n(-c2ccccc2)c2cc(Br)c(O)c(CN(C)C)c12	5225579	WHSFMAIPFLJFDR-UHFFFAOYSA-N	500.437	4.933	10	50	KJCA	biogenic
Cc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(=O)n2c1	100884338	DORXQFVKKLRDBD-XIEYBQDHSA-N	559.761	4.859	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2992652	UGTRTTKUPGZLNN-FUFNRSNVSA-N	586.670	4.649	10	50	KJCA	
COc1ccc(N2CCN(C(=O)[C@@H](Nc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)C(C)C)CC2)cc1	150653191	CNNBJRHFHPSPJC-DODOAAEWSA-N	658.796	4.657	10	50	KJCA	biogenic
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(Cl)c4Cl)OC4(C(=O)c5ccccc5C4=O)[C@@H]3C2=O)cc1	100414575	BNEGXOKJAOSICZ-FUDKSRODSA-N	564.377	4.865	10	50	KJCA	
Nc1ccc(Oc2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(Oc7ccc(N)cc7)cc6)c(=O)c5cc4c3=O)cc2)cc1	1226807	LRNUMXRKPATMCX-UHFFFAOYSA-N	582.572	4.640	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2992654	UGTRTTKUPGZLNN-PRLWALMFSA-N	586.670	4.649	10	50	KJCA	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)ccc1OCc1ccc(C(=O)O)cc1	409065114	GFRMMIUVOFBSME-CPNJWEJPSA-N	520.925	4.682	10	50	KJCA	
CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1	8872507	JOVMWTZTPWSJIY-WQRHYEAKSA-N	502.361	4.742	10	50	KJCA	
CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCc4ccc(OC)cc4)C3=O)c3ccccc32)cc1	100871328	AAODVAWSZREZQM-RQZHXJHFSA-N	601.706	4.671	10	50	KJCA	
Clc1cc(Cl)c(OCCN2CCOCC2)c(CNCc2ccc(N3CCN(CC4CC4)CC3)cc2)c1	2325875056	FHXZGPOQAAUTTI-UHFFFAOYSA-N	533.544	4.526	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2921076	QULDTHRQFLYSQV-GTWFGUSFSA-N	548.064	4.778	10	50	KJCA	
O=C1[C@@H]2[C@@H](c3ccccc3Br)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)cc1	1187704	IVKRVKLMMFBHEO-PCCBWWKXSA-N	536.765	4.798	10	50	KJCA	
COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	253411585	OUPQJHMMUPHDIV-WJOKGBTCSA-N	670.759	4.936	10	50	KJCA	biogenic
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1C	101129870	YWTQXKAJPXAGCV-VSIOZEBNSA-N	539.704	4.635	10	50	KJCA	
Cc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)c1	101647921	NJXJKWLIBPEGAR-BHDDXSALSA-N	506.341	4.997	10	50	KJCA	
CCCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	100893638	MAJBJTJQFVJAEP-CLCOLTQESA-N	547.750	4.717	10	50	KJCA	
CCN1C(=O)/C(=C\c2cc(Br)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)SC1=S	6470384	CQSDXKNEWMHQIP-GZTJUZNOSA-N	528.471	4.755	10	50	KJCA	
O=C1[C@@H]2[C@H](c3ccccc3Br)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Cl)cc1	100596691	IVKRVKLMMFBHEO-ACRUOGEOSA-N	536.765	4.798	10	50	KJCA	
COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C1=O	101489771	KICAGFVEUTVOFG-BHDDXSALSA-N	566.791	4.806	10	50	KJCA	
COc1ccc(N2CCN(C(=O)CN(c3cccc(Cl)c3Cl)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	59620366	FONCCFAGLSWOPZ-UHFFFAOYSA-N	548.492	4.855	10	50	KJCA	
CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)cc1	100871318	GOGDYBPHQQTPBU-IZHYLOQSSA-N	547.633	4.981	10	50	KJCA	
O=C1/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC(=S)N1C1CCCCC1	100713140	VNBABIDIYFSUOV-CLCOLTQESA-N	545.734	4.551	10	50	KJCA	
COc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(O[C@H]3c3cccc(Cl)c3Cl)C(=O)c3ccccc3C2=O)c1	245377338	JUQYVWPODHWDKS-VWPQPMDRSA-N	522.340	4.697	10	50	KJCA	
O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S	1182278	CYPDDKOSBCTHAG-PDGQHHTCSA-N	514.426	4.978	10	50	KJCA	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)c(=O)n2[C@@H]1c1ccccc1Cl	2915563	TVYRQLSMIVMNQS-LMSRTUJASA-N	577.062	4.767	10	50	KJCA	
COc1ccc(N2CCN(C(=O)CN(c3cc(Cl)ccc3Cl)S(=O)(=O)c3ccc(C)cc3)CC2)cc1	59612664	LPPWKRXROKOJPB-UHFFFAOYSA-N	548.492	4.855	10	50	KJCA	
CN(Cc1ccccc1)c1nc2ccccn2c(=O)c1C=C1SC(=S)N(CCc2ccccc2)C1=O	1849058665	BPRIWDYTEFIURX-UHFFFAOYSA-N	512.660	4.775	10	50	KJCA	
Cc1c(Cl)cccc1[C@@H]1OC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12	18090726	QHLBGHUSIMRSAN-FKBYEOEOSA-N	506.341	4.997	10	50	KJCA	
COc1cc(N2C(=O)C(=Cc3cn(Cc4ccccc4)c4ccccc34)C(=O)NC2=S)cc(OC)c1OC	2049422713	GHCHAANXZNLLGE-UHFFFAOYSA-N	527.602	4.547	10	50	KJCA	
COc1ccc(CCN2C(=O)/C(=C3/C(=O)N(CC(=O)Nc4cccc(C)c4)c4ccccc43)SC2=S)cc1OC	100837893	ZORXNWBWEYNRIX-RQZHXJHFSA-N	573.696	4.812	10	50	KJCA	
Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(NCCCn3ccnc3)nc12	59821347	MHSAWYHDVXZACC-OSEFQUDUSA-N	530.679	4.664	10	50	KJCA	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(Br)c1OC	2919695	WZPYZLJZQHBKQM-VZUCSPMQSA-N	516.200	4.604	10	50	KJCA	
COC(=O)C[C@@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O	263585240	GOXOEVJSIJVLMD-SANMLTNESA-N	615.679	4.776	10	50	KJCA	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(Cl)cc4)c3C)c(=O)n2[C@@H]1c1cccs1	6354008	GVNPAYCNWCCRAP-MGSPXPDISA-N	538.094	4.921	10	50	KJCA	
COc1ccc(C(=O)c2coc3ccc(O)c(CN4CCO[C@H](c5ccccc5)C4)c23)c(OC)c1OC	886025692	VHISILCDWKYNJH-VWLOTQADSA-N	503.551	4.969	10	50	KJCA	
COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCC(=O)Nc1ccc(Br)c(C)c1C	207098244	LKZJGFRBMHWSSG-GRSHGNNSSA-N	521.458	4.923	10	50	KJCA	
Cc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CCCCCC(=O)O)C3=O)c3ccccc32)c(C)c1	100893168	NTBCSPZZSNVLSY-VHXPQNKSSA-N	537.663	4.505	10	50	KJCA