smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)N3CCc4[nH]c5ccccc5c4C3)c(=O)cc1[C@@H](NC(C)=O)CC2	217668835	ZGFOESBDOORBFY-NYDCQLBNSA-N	652.792	5.756	70	50	KKIA	biogenic
C[C@H]1[C@H](C)CC[C@]2(COC(=O)c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	161208983	RRXJKSJXHMFJEA-OOZOFQMBSA-N	650.944	10.727	70	50	KKIA	
CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	71788070	NTQJCLLWLHKJLU-IBGZPJMESA-N	519.466	6.241	70	50	KKIA	in-vitro
COC(=O)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1P(c1ccccc1)c1ccccc1	60290914	OURNVXDJALDDIG-UHFFFAOYSA-N	530.385	5.146	70	50	KKIA	
O=S(=O)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	95671154	FJHZKRYJOILIGD-UHFFFAOYSA-N	518.572	5.522	70	50	KKIA	in-vitro
O=C(N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	150338959	FDAUCYDVXIPBDR-UMSFTDKQSA-N	751.773	9.920	70	50	KKIA	in-vitro
COc1c(C(C)(C)C)cc(P=C2C=CC3=C(OCO3)C2=C2C(=Pc3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)C=CC3=C2OCO3)cc1C(C)(C)C	2332241341	JBOPGCWUFICREJ-UHFFFAOYSA-N	740.858	9.950	70	50	KKIA	
COc1ccc(CCNC(=O)C[C@@H](CC(C)C)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1	217998751	WCCLDCCRAWUPQW-JOCHJYFZSA-N	515.606	5.759	70	50	KKIA	biogenic
CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	71788065	DWYWJUBBXKYAMY-IBGZPJMESA-N	577.502	5.927	70	50	KKIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3nc4ccccc4n3C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	217636565	PXGNCGJRGRSQHH-NDEPHWFRSA-N	669.823	6.082	70	50	KKIA	biogenic
Cc1ccc(C=C(c2nc(-c3ccccc3)c(NC(=O)c3ccc(C)cc3)s2)c2nc(-c3ccccc3)c(NC(=O)c3ccc(C)cc3)s2)cc1	159692793	OUDKAMUFNFEVAA-UHFFFAOYSA-N	702.905	10.952	70	50	KKIA	
O=C1N=C(c2ccccc2)N=C(SCc2ccccc2)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	196200905	IGPNYOQXCJTGEK-UHFFFAOYSA-N	554.655	6.472	70	50	KKIA	
CC(C)(C)OC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	71788102	AIDYQYOPUBOMTR-HXUWFJFHSA-N	591.529	6.317	70	50	KKIA	in-vitro
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl	169806138	XHHTUOVNMZYWFH-UHFFFAOYSA-N	781.581	10.582	70	50	KKIA	
S=C1N=C(c2ccccc2)n2c(nc3ccccc32)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	8432949	WTCJOZQXTGSFLM-UHFFFAOYSA-N	537.628	6.187	70	50	KKIA	
COc1ccc(CCOc2cc([C@H]3CC(=O)Oc4c(C(C)=O)c(O)c5c(C)cc(=O)oc5c43)ccc2OC)cc1	218025390	LQSQBVOPOUBPPK-OAQYLSRUSA-N	544.556	5.089	70	50	KKIA	biogenic
CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	71788069	FYZSBHSHLNJGPS-RZFZLAGVSA-N	519.466	6.241	70	50	KKIA	
NC(=O)C[C@@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)(c1ccccc1)c1ccccc1	504744052	DDYACEPAHVBBBO-UMSFTDKQSA-N	762.731	8.775	70	50	KKIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cc3ccccc3n(CC(C)C)c2=O)CC(=O)O4)cc1O	217689609	DOCVDBKGSBIRLG-LJQANCHMSA-N	553.567	5.292	70	50	KKIA	biogenic
C[SiH](c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	169815881	OPGSVJHUUDKYMA-UHFFFAOYSA-N	542.791	8.192	70	50	KKIA	
CP(C)(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	106683961	SUSXRTAUHPIJQJ-UHFFFAOYSA-N	613.638	7.685	70	50	KKIA	
O=C(N[C@H](Cc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	100235602	WKHPSOMXNCTXPK-JOCHJYFZSA-N	553.483	6.438	70	50	KKIA	in-vitro
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2	217876437	SIFLEXXDKBPDPL-LJAQVGFWSA-N	695.842	7.079	70	50	KKIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3cccc4c3ccn4C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	217688063	LZRHJOVQLBSQOX-SANMLTNESA-N	598.700	5.449	70	50	KKIA	biogenic
C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	60272198	BHUUPIXJXWQAMT-PWECECGKSA-N	563.519	6.398	70	50	KKIA	in-vitro
O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(-c2ccc(S(=O)(=O)Cl)cc2-c2ccc(C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1	150339938	SXOYJUDQQHVGHW-UHFFFAOYSA-N	804.936	8.898	70	50	KKIA	
COc1cc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)ccc1OCCc1ccccc1	217984378	DAZCCQHHHGPSOI-FQEVSTJZSA-N	514.530	5.081	70	50	KKIA	biogenic
N#CC(C1=NC(=O)/C(=C\c2c(F)cccc2Cl)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	101477292	ABQNRQRFPLCBNC-TURZUDJPSA-N	540.987	6.182	70	50	KKIA	
CC1=NN(c2ccccc2)C(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1	8383114	XMAHLXZTXCSJQS-UHFFFAOYSA-N	513.375	5.338	70	50	KKIA	
COc1cc([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)ccc1OCC(C)C	217592541	ITPNLCQPVCXMQN-QHCPKHFHSA-N	530.621	5.285	70	50	KKIA	biogenic
N#CC(C1=NC(=O)/C(=C\c2ccc(Cl)cc2)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	102300204	YWIZDBWGFNCJRW-VFCFBJKWSA-N	522.997	6.043	70	50	KKIA	
C[SiH](C)O[Si](O[SiH](C)C)(O[Si](O[SiH](C)C)(O[SiH](C)C)C1CCCCC1)C1CCCCC1	170173258	HJKBTTMHLNLRGY-UHFFFAOYSA-N	539.131	5.549	70	50	KKIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2	217954107	DODPEONAFPKOSU-MHZLTWQESA-N	587.717	5.152	70	50	KKIA	biogenic
CC[C@]12C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C(C)=C(CC[C@H](C)CNC(C)=O)O2	217204572	MYAHWDSLERLMNA-RUPQYCAESA-N	525.774	7.112	70	50	KKIA	
O=C(Nc1ccc(S(=O)(=O)F)cc1)c1cc(/N=N/c2cc(Cl)ccc2Cl)c2ccccc2c1O	102313604	WYULBWQMKKUEIC-ZQHSETAFSA-N	518.353	7.178	70	50	KKIA	
COC(=O)C[C@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217966293	GFMJONNNWBTWFR-MUUNZHRXSA-N	557.643	5.136	70	50	KKIA	biogenic
C/C=C\C[Si]1(Cl)N(Cc2ccc(Br)cc2)[C@@H]2CCCC[C@H]2N1Cc1ccc(Br)cc1	170031269	ZRWSDIWSVXXBNG-OPSVEJGZSA-N	568.857	7.594	70	50	KKIA	
CC(C)[SiH](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C	170162341	BFRDVGYAJGMBJI-UHFFFAOYSA-N	562.380	8.433	70	50	KKIA	
F[Si]1(C2CCCC2)O[Si]2(C3CCCC3)O[Si](F)(C3CCCC3)O[Si]3(C4CCCC4)O[Si](F)(C4CCCC4)O[Si](C4CCCC4)(O1)O[Si](C1CCCC1)(O2)O3	170157053	MHANYKIZQPHDKI-UHFFFAOYSA-N	881.476	11.267	70	50	KKIA	
O=C(OC[C@H]1CCCN2CCCC[C@@H]12)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br	217586961	BMDPDQKQDWHOTJ-HIFRSBDPSA-N	527.341	5.192	70	50	KKIA	
C/C=C/C[Si]1(Cl)N(Cc2ccc(Br)cc2)[C@H]2CCCC[C@@H]2N1Cc1ccc(Br)cc1	170163953	ZRWSDIWSVXXBNG-KOAGWOQNSA-N	568.857	7.594	70	50	KKIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc(OC)c(OCCc3ccc5c(c3)CCO5)c2)CC(=O)O4)cc1O	217808678	MTIXYZYZFHNTHC-HSZRJFAPSA-N	622.626	5.886	70	50	KKIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc(OC)c2OC(C)C)CC(=O)O4)cc1O	217809289	LWFCLYONYTZOHK-QGZVFWFLSA-N	518.518	5.117	70	50	KKIA	biogenic
Clc1ccc(C2=NN3[C@H](C2)c2cc(Br)cc(Br)c2O[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1	217625194	CUKAWPFPHKOMJF-XRKRLSELSA-N	624.760	8.686	70	50	KKIA	
O=S(=O)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I	150351696	WMGJCXNIUILZCW-UHFFFAOYSA-N	626.022	5.650	70	50	KKIA	
O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(c1ccccc1)(c1ccccc1)c1ccccc1	150339087	OLYKAAWLZTVISS-DHUJRADRSA-N	776.758	9.083	70	50	KKIA	in-vitro
Clc1c(Cl)c(Cl)c([SiH](c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl	169815873	SDAXPPYGBABRGS-UHFFFAOYSA-N	777.087	11.736	70	50	KKIA	
COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(C(C)C)cc2)o1	217917438	URVZSRRUVVSGMA-DEOSSOPVSA-N	500.595	5.203	70	50	KKIA	biogenic
N#CC(C1=NC(=O)/C(=C\c2ccccc2F)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	101127204	YWVIUGPTVNVKPW-VFCFBJKWSA-N	506.542	5.529	70	50	KKIA	
CCCCCN(CCCCC)[C@H]1CCCC[C@@H]1Nc1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c1=O	217409883	QVSVNCRJIBUKAC-VXKWHMMOSA-N	561.611	7.469	70	50	KKIA	
O=C(N[C@@H](Cc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	71788073	WKHPSOMXNCTXPK-QFIPXVFZSA-N	553.483	6.438	70	50	KKIA	
COc1ccc2c(ccn2CCNC(=O)CCCCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1	217975741	XKLCZOLOTKTDMA-PMERELPUSA-N	670.807	5.615	70	50	KKIA	biogenic
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3ccc4c(c3)OCO4)c(=O)cc1[C@@H](NC(C)=O)CC2	217659950	GSNPJRNQOYKMBG-AHWVRZQESA-N	617.699	5.057	70	50	KKIA	biogenic
Cl[Si]1(Cl)n2c3c4cc5ccccc5cc4c2N=C2N=C(N=c4c5cc6ccccc6cc5c(n41)=NC1=NC(=N3)c3cc4ccccc4cc31)c1cc3ccccc3cc12	170156382	XIINLOVCJKUOQC-UHFFFAOYSA-N	811.768	10.462	70	50	KKIA	
NC(=O)CC[C@@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)(c1ccccc1)c1ccccc1	211795247	NNNWMCMZLOEQPA-DHUJRADRSA-N	776.758	9.165	70	50	KKIA	
C/C=C/C[Si]1(Cl)N(Cc2ccc(Br)cc2)[C@@H]2CCCC[C@H]2N1Cc1ccc(Br)cc1	170163958	ZRWSDIWSVXXBNG-SESFFYHBSA-N	568.857	7.594	70	50	KKIA	
Br[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)[SiH](c1ccccc1)c1ccccc1	169818111	ABJZKWKOHMOUEN-UHFFFAOYSA-N	810.104	5.944	70	50	KKIA	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3nc4ccc(OC(F)(F)F)cc4s3)c(=O)cc1[C@@H](NC(C)=O)CC2	218030916	LCPPEKKRXONVAL-BTYIYWSLSA-N	672.682	5.810	70	50	KKIA	biogenic
COc1ccc(CCOc2cccc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccc(OC)c(O)c6)oc5c43)c2)cc1	218060078	XFLWUZUZXDVUCQ-DEOSSOPVSA-N	580.589	5.951	70	50	KKIA	biogenic
COc1cc2c(cc1Oc1c(Oc3c(O)c(OC)cc4c3[C@H](CC(C)C)N(C)CC4)c(OC)cc3c1[C@@H](CC(C)C)N(C)CC3)[C@@H](CC(C)C)N(C)CC2	160726052	AFQDIEHIPKSXRL-GVBYMILNSA-N	744.030	9.728	70	50	KKIA	in-vitro
COc1cc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)ccc1OCCc1ccccc1	217984460	DAZCCQHHHGPSOI-HXUWFJFHSA-N	514.530	5.081	70	50	KKIA	biogenic
CCCC[P+](C)(CCCC)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	195776131	LMDXGJUBIQYFBX-UHFFFAOYSA-N	696.836	10.310	70	50	KKIA	
COc1cccc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)c1OCc1ccccc1	217856314	HSBDYCVPFIUVKT-LJQANCHMSA-N	500.503	5.038	70	50	KKIA	biogenic
CCNc1cc2c(cc1C)[C@@]1(OC(=O)c3ccccc31)c1ccc(OS(=O)(=O)C(F)(F)F)cc1O2	953018421	BJMPBNRXXHZEBS-QHCPKHFHSA-N	505.470	5.223	70	50	KKIA	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)Nc3nc(-c4cccnc4)cs3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	217923602	UUJNLJDIXWJOJR-NGQVCNFZSA-N	643.766	5.457	70	50	KKIA	biogenic
O=C(Nc1sc(Cc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)nc1-c1ccc(Cl)cc1)c1ccco1	159692115	UJGRHYBDIJIKNK-UHFFFAOYSA-N	621.527	8.522	70	50	KKIA	
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	195817249	RZTISYIXJTYYRN-UHFFFAOYSA-N	682.740	7.645	70	50	KKIA	
N#CC(C1=NC(=O)N[C@@H](C(Cl)(Cl)Cl)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	100931418	JREAHXOEWWLWFT-JOCHJYFZSA-N	532.820	5.228	70	50	KKIA	
c1ccc(-c2ccc([B-](c3ccc(-c4ccccc4)cc3)(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1	170158299	PZDQIYUFPNSKTH-UHFFFAOYSA-N	623.628	9.732	70	50	KKIA	
Cc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(OCC(C)C)cc2)o1	217736249	CQQIYZBKGCAAHS-DEOSSOPVSA-N	500.595	5.277	70	50	KKIA	biogenic
O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCc1ccccc1	71788097	IBGVPEUNLJRUCK-QHCPKHFHSA-N	611.519	6.328	70	50	KKIA	in-vitro
O=C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	150339022	OBFVHZCPMVZYQG-XIFFEERXSA-N	756.724	8.904	70	50	KKIA	in-vitro
CCCCCCCCCCCCCCCC[SiH](CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC	169817317	OBKVAINRSLZZOQ-UHFFFAOYSA-N	705.414	18.657	70	50	KKIA	
C[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)[Si](Cl)(c1ccccc1)c1ccccc1	169818974	NCYZIQPRRMPSAB-UHFFFAOYSA-N	779.680	6.640	70	50	KKIA	
O=C1N=C(c2ccc([N+](=O)[O-])cc2)N=C(SCc2ccccc2)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	111914979	CAJQKSNYCPEEKR-UHFFFAOYSA-N	599.652	6.380	70	50	KKIA	
CCO[SiH](OCC)O[C@@H](C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	227104625	LQTMEORPGMEMKA-LURJTMIESA-N	682.337	7.462	70	50	KKIA	
CCOC(=O)C(N=Nc1ccc(Cl)cc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	252428171	RYOMBVGOMRVGCN-UHFFFAOYSA-N	521.384	6.764	70	50	KKIA	
CC(C)(C)OC(=O)NC(COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)COCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F	230494739	IBFNCENUPUCYOT-UHFFFAOYSA-N	667.449	5.295	70	50	KKIA	
O=C(CN(CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CC(=O)Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F	150696288	XGWMTDDHMZVUFA-UHFFFAOYSA-N	689.283	5.192	70	50	KKIA	
COc1ccc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1OCCc1ccc2c(c1)CCO2	218058100	WFSUMPNNSFGHQB-OAQYLSRUSA-N	556.567	5.016	70	50	KKIA	biogenic
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1C(=O)Cl	101016669	ONMFCXWKMVBTID-UHFFFAOYSA-N	527.576	7.248	70	50	KKIA	
C(=NC(c1ccccc1)(c1ccccc1)c1ccccc1)=NC(c1ccccc1)(c1ccccc1)c1ccccc1	101361045	UCWBROASQNFIQO-UHFFFAOYSA-N	526.683	9.145	70	50	KKIA	
COCOc1cc(OS(=O)(=O)C(F)(F)F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1	1975355222	QWFORKRBMDAFMC-UHFFFAOYSA-N	534.644	6.760	70	50	KKIA	
O=C(N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	150339070	FDAUCYDVXIPBDR-UUWRZZSWSA-N	751.773	9.920	70	50	KKIA	
O=C1N=C(c2ccccc2)N=C(SCc2ccccc2Cl)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	111915189	PUSRAFFGBKXCTE-UHFFFAOYSA-N	589.100	7.125	70	50	KKIA	
CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	71788086	TZEGAVSWQUEHAQ-QHCPKHFHSA-N	505.439	5.851	70	50	KKIA	
CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1	71788077	ADOSTZDWXCEVJP-VWLOTQADSA-N	625.590	7.615	70	50	KKIA	
O=C(N=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N1CCCCC1)c1ccccc1	409415915	HDNZZFPIQIYVOU-UHFFFAOYSA-N	518.597	5.077	70	50	KKIA	
COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1	218122968	SBGHXFWRTKOHQM-OAQYLSRUSA-N	544.556	5.089	70	50	KKIA	biogenic
COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)ccc1OCc1nccn1C	218056335	VTNHVQOONVRIJY-FQEVSTJZSA-N	502.567	5.117	70	50	KKIA	biogenic
O=[N+]([O-])c1ccc(C2=NC(=S)C(=P(c3ccccc3)(c3ccccc3)c3ccccc3)c3nc4ccccc4n32)cc1	33355500	DQGOSQYHNQUZOR-UHFFFAOYSA-N	582.625	6.095	70	50	KKIA	
CC(C)(C[C@]1(C)OC(=O)N(CCN2C(=O)O[C@](C)(CC(C)(C)c3ccccc3)[C@@]2(C)O)[C@@]1(C)O)c1ccccc1	217666442	SCXBANDCPLZECS-HRDPQUPSSA-N	552.712	5.561	70	50	KKIA	
COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(C(C)C)cc2)o1	217917365	URVZSRRUVVSGMA-XMMPIXPASA-N	500.595	5.203	70	50	KKIA	biogenic
COc1ccc(CCOc2ccc([C@@H]3CC(=O)Oc4c(C(C)=O)c(O)c5c(C)cc(=O)oc5c43)cc2OC)cc1	218064237	WEXAXJJNZBNQSU-NRFANRHFSA-N	544.556	5.089	70	50	KKIA	biogenic
CCC[B-]1(CCC)[N+](=C(NC2CCCCC2)c2ccccc2)[B-](CCC)(CCC)[N+]1=C(NC1CCCCC1)c1ccccc1	195807276	DUHSKOVFPABWEW-UHFFFAOYSA-N	596.566	9.288	70	50	KKIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3nc4ccccc4n3C)c(=O)cc1[C@@H](NC(C)=O)CC2	217694484	JPBXACYKVQYLFY-SANMLTNESA-N	641.769	5.038	70	50	KKIA	biogenic
COc1cccc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)c1OCCc1ccccc1	217975532	VTIYSFRVDUBXRD-FQEVSTJZSA-N	514.530	5.081	70	50	KKIA	biogenic
COC(=O)C[C@@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217956772	YBVWOIBZXWUVKR-NDEPHWFRSA-N	599.680	5.071	70	50	KKIA	biogenic
COC(=O)C(C(=NC(=O)OCc1ccccc1)SC)=P(c1ccccc1)(c1ccccc1)c1ccccc1	334159326	CYGVIFHZCLMIIX-UHFFFAOYSA-N	541.609	5.424	70	50	KKIA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)F)cc1NC(C)=O	100853928	RHBSBVCGQFMADT-UHFFFAOYSA-N	505.718	6.558	70	50	KKIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2	217802177	UKVQLDGCXOYSJB-VWLOTQADSA-N	627.742	5.028	70	50	KKIA	biogenic
CC([C@H](C)NN=C(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	101011164	NNYPRCOPFARHNB-NDEPHWFRSA-N	512.637	6.604	70	50	KKIA	
CC(C)(C)c1ccc([B-](c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1	170158338	MAVMANYPYTYUNZ-UHFFFAOYSA-N	543.668	8.254	70	50	KKIA	
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1\cc(-c2ccccc2)n(C)c2ccc(S(=O)(=O)F)cc12	102313257	BQSINIVUEUZEMC-VBMGMRCRSA-N	619.869	7.720	70	50	KKIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc(OCc3cccnc3)c2)CC(=O)O4)cc1O	217889783	HSNHBTBVYRBBBM-OAQYLSRUSA-N	537.524	5.295	70	50	KKIA	biogenic
CCOC(=O)c1sc(NC(=O)CCCCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)nc1C	217690226	CHEVKQMWOBKFKU-DEOSSOPVSA-N	666.797	5.416	70	50	KKIA	biogenic
COC(=O)C[C@@H](c1cccc(OC)c1OCc1ccc(C(C)C)cc1)c1c(O)c2ccccc2oc1=O	218042372	AHDXJLKLBZFCET-QHCPKHFHSA-N	502.563	5.905	70	50	KKIA	biogenic
N#CC(C1=NC(=O)/C(=C\c2ccc(F)cc2)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	100413366	JZYRWXJGWBMURI-VFCFBJKWSA-N	506.542	5.529	70	50	KKIA	
C/C=C\C[Si]1(Cl)N(Cc2ccc(Br)cc2)[C@H]2CCCC[C@@H]2N1Cc1ccc(Br)cc1	170174963	ZRWSDIWSVXXBNG-XHCDCSNXSA-N	568.857	7.594	70	50	KKIA	
Cl[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)[Si](Cl)(c1ccccc1)c1ccccc1	169816550	UMGYNDKGUGCSKU-UHFFFAOYSA-N	800.098	6.745	70	50	KKIA	
Cc1cc(C)c(-c2cccnc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C	200013998	RFDGVZHLJCKEPT-UHFFFAOYSA-N	599.631	8.165	70	50	KKIA	
COC(=O)C[C@H](c1cccc(OC)c1OCc1ccc(C(C)C)cc1)c1c(O)c2ccccc2oc1=O	218042292	AHDXJLKLBZFCET-HSZRJFAPSA-N	502.563	5.905	70	50	KKIA	biogenic
COc1cc([C@@H]2N3CCc4ccccc4[C@H]3CN2S(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1	217509769	IKUDOMMNUMAMOX-QLWXXVCSSA-N	604.750	5.382	70	50	KKIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc(OCc3ccccn3)c2)CC(=O)O4)cc1O	217874268	MTXHHEAVLGJIIM-OAQYLSRUSA-N	537.524	5.295	70	50	KKIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(OCc3cccnc3)c2)CC(=O)O4)cc1O	217889863	HSNHBTBVYRBBBM-NRFANRHFSA-N	537.524	5.295	70	50	KKIA	biogenic
COc1ccc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1OCCc1ccc2c(c1)CCO2	218058037	WFSUMPNNSFGHQB-NRFANRHFSA-N	556.567	5.016	70	50	KKIA	biogenic
CCCO[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)[SiH](c1ccccc1)c1ccccc1	169817411	LKBFHWMCHCDTIE-UHFFFAOYSA-N	789.288	5.976	70	50	KKIA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)F)cc1C(=O)CC(=O)OC	100853941	LVPZOQXHGLUDDD-UHFFFAOYSA-N	500.673	6.951	70	50	KKIA	
Cc1ccc(C(=O)Nc2sc(Cc3nc(-c4ccc(Cl)cc4)c(NC(=O)c4ccc(C)cc4)s3)nc2-c2ccc(Cl)cc2)cc1	159692311	CIDOCIYTDIEZID-UHFFFAOYSA-N	669.659	9.953	70	50	KKIA	
COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1	218122893	SBGHXFWRTKOHQM-NRFANRHFSA-N	544.556	5.089	70	50	KKIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc(OC)c(OCCc3ccc5c(c3)CCO5)c2)CC(=O)O4)cc1O	217808601	MTIXYZYZFHNTHC-QHCPKHFHSA-N	622.626	5.886	70	50	KKIA	biogenic
N#CC(C1=NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	100478546	FTDFHQKHCJRSLI-VFCFBJKWSA-N	533.549	5.298	70	50	KKIA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)Cl)cc1C(=O)O	100853918	XYGWPRXXAAOHQQ-UHFFFAOYSA-N	509.130	6.567	70	50	KKIA	
CCCCCCCCCCCC[SiH](CCCCCCCCCCCC)CCCCCCCCCCCC	169818725	JSQWYSLKKCXBNN-UHFFFAOYSA-N	537.090	13.976	70	50	KKIA	
COc1cccc([C@@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)c1OCc1ccccc1	217856248	HSBDYCVPFIUVKT-IBGZPJMESA-N	500.503	5.038	70	50	KKIA	biogenic
O=C(C(Cc1c[nH]c2ccccc12)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	101358621	FJKRHKCWHWOOCG-UHFFFAOYSA-N	509.589	6.760	70	50	KKIA	
COc1ccc2[nH]cc(-c3csc(NC(=O)CCCCCNc4ccc5c(cc4=O)[C@@H](NC(C)=O)CCc4cc(OC)c(OC)c(OC)c4-5)n3)c2c1	217687591	QMWZMKBHVKUFCU-PMERELPUSA-N	725.868	7.087	70	50	KKIA	biogenic
CCSC1=NC(c2ccc([N+](=O)[O-])cc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	111914944	PLHBMSKHINZUSX-UHFFFAOYSA-N	537.581	5.200	70	50	KKIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(OC)c2OC(C)C)CC(=O)O4)cc1O	217809378	LWFCLYONYTZOHK-KRWDZBQOSA-N	518.518	5.117	70	50	KKIA	biogenic
COc1ccc(CCOc2cccc([C@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccc(OC)c(O)c6)oc5c43)c2)cc1	218060153	XFLWUZUZXDVUCQ-XMMPIXPASA-N	580.589	5.951	70	50	KKIA	biogenic
COC(=O)C[C@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218115036	YGRMPIKIHVHWJT-MUUNZHRXSA-N	569.654	5.062	70	50	KKIA	biogenic
COc1ccc(CCOc2cc([C@@H]3CC(=O)Oc4c(C(C)=O)c(O)c5c(C)cc(=O)oc5c43)ccc2OC)cc1	218025300	LQSQBVOPOUBPPK-NRFANRHFSA-N	544.556	5.089	70	50	KKIA	biogenic
CO[SiH](OC)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	226441408	HMEXMLNRRAZXIJ-UHFFFAOYSA-N	540.242	5.022	70	50	KKIA	
Clc1ccc2c(c1)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc(Cl)cc(Cl)c1-2	100969243	KBVDSCZAAWKGHF-UHFFFAOYSA-N	529.834	8.190	70	50	KKIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCc3nc4ccccc4n3C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	217636889	ZXHYDNUQPTXWEU-LJAQVGFWSA-N	683.850	6.125	70	50	KKIA	biogenic
Cc1ccc(S(=O)(=O)C(P(=O)(c2ccccc2)c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	106592635	YDNDXESYQOYIMW-UHFFFAOYSA-N	630.686	6.864	70	50	KKIA	
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cc3ccccc3n(CC(C)C)c2=O)CC(=O)O4)cc1O	217689716	DOCVDBKGSBIRLG-IBGZPJMESA-N	553.567	5.292	70	50	KKIA	biogenic
O=S(=O)(Oc1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12)C(F)(F)F	73335969	OYJLCOSEYYZULE-UHFFFAOYSA-N	550.454	6.117	70	50	KKIA	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)OC2	217632475	FIBHBDPXRFJQIX-OEAKJJBVSA-N	554.687	5.582	70	50	KKIA	biogenic
O=C(CC(=O)C(F)(F)F)c1ccc(-c2ccc(S(=O)(=O)Cl)cc2-c2ccc(C(=O)CC(=O)C(F)(F)F)cc2)cc1	100035680	CJRMAUPUOUJYMF-UHFFFAOYSA-N	604.908	6.357	70	50	KKIA	
Cl[Si](c1ccccc1-c1ccccc1)(c1ccccc1-c1ccccc1)c1ccccc1-c1ccccc1	169815974	LTYODMKUGCXETB-UHFFFAOYSA-N	523.151	7.893	70	50	KKIA	
CCCCCCCCCCCCCCCCOc1ccc(-c2cc(Cl)c3cc(S(=O)(=O)F)ccc3n2)cc1S(=O)(=O)F	150634474	XSLHLFWWSWJTTK-UHFFFAOYSA-N	644.246	9.732	70	50	KKIA	
Cc1cc(C23CC4CC(C2)CC(c2cc(C)c(S(=O)(=O)Cl)c(C)c2)(C4)C3)cc(C)c1S(=O)(=O)Cl	100664099	LYUHEIINGFQMCF-UHFFFAOYSA-N	541.562	6.565	70	50	KKIA	
COC(=O)C[C@@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	218115113	YGRMPIKIHVHWJT-NDEPHWFRSA-N	569.654	5.062	70	50	KKIA	biogenic
CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@@H]1[C@@]2(C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1	217571768	XIZSILPSWYXXKG-HPENDQLSSA-N	567.435	6.503	70	50	KKIA	
c1ccc([SiH](c2ccccc2)[Si](c2ccccc2)(c2ccccc2)[Si](c2ccccc2)(c2ccccc2)[Si](c2ccccc2)(c2ccccc2)[SiH](c2ccccc2)c2ccccc2)cc1	169818021	DSOVCEJZKWPWKQ-UHFFFAOYSA-N	913.506	6.173	70	50	KKIA	
CCOC(=O)[C@]12C(=O)Oc3ccc(Br)cc3[C@H]1[C@@]2(C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1	217571929	XIZSILPSWYXXKG-OOCAJSIRSA-N	567.435	6.503	70	50	KKIA	
COCc1n[nH]c(-c2cccc(NC(=O)CCCCCNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c2)n1	217920434	RIGQZLYIJPXIOY-NDEPHWFRSA-N	684.794	5.406	70	50	KKIA	biogenic
COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)N1CCC(O)(c3ccc(Cl)cc3)CC1)C(=O)OC2	217891839	LTBMNEPTJFEQBE-BLLMUTORSA-N	528.045	5.115	70	50	KKIA	biogenic
COC(=O)C[C@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217956678	YBVWOIBZXWUVKR-MUUNZHRXSA-N	599.680	5.071	70	50	KKIA	biogenic
CCSC1=NC(c2ccc(Cl)cc2Cl)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	334157033	OULZINFLINDKEA-UHFFFAOYSA-N	561.474	6.598	70	50	KKIA	
COc1ccccc1C(=O)C=P(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	824805344	CAWNSZDDQTUMML-UHFFFAOYSA-N	513.788	6.634	70	50	KKIA	
CC(=O)NCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	71788066	LTWRDSKMJYQOLL-IBGZPJMESA-N	580.531	5.022	70	50	KKIA	in-vitro
COc1ccc(CCOc2ccc([C@H]3CC(=O)Oc4c(C(C)=O)c(O)c5c(C)cc(=O)oc5c43)cc2OC)cc1	218064326	WEXAXJJNZBNQSU-OAQYLSRUSA-N	544.556	5.089	70	50	KKIA	biogenic
CCCCCCCCCCCCCCCCCC[SiH2]CCCCCCCCCCCCCCCCCC	169817907	NNMWZRWQZCAVND-UHFFFAOYSA-N	537.090	13.515	70	50	KKIA	
COc1ccc(OC)c(/C=C2\SC(C(C#N)=P(c3ccccc3)(c3ccccc3)c3ccccc3)=NC2=O)c1	101116516	AEVRYZLNQVYTAZ-OFWBYEQRSA-N	548.604	5.407	70	50	KKIA	
O=C1N=C(c2ccc([N+](=O)[O-])cc2)N=C(SCc2ccccc2Cl)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	195813083	OBQBDMNHANCMSI-UHFFFAOYSA-N	634.097	7.033	70	50	KKIA	
CCO[SiH](OCC)O[C@H](C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	227104632	LQTMEORPGMEMKA-ZCFIWIBFSA-N	682.337	7.462	70	50	KKIA	
O=C(N[C@@H](CSCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	60272802	PSDSBWKIZVGTFE-QHCPKHFHSA-N	599.577	7.128	70	50	KKIA	
CC(C)(C)OC(=O)n1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c2ccccc21	150339404	IDYZGIYCOLJXRE-SANMLTNESA-N	692.637	8.175	70	50	KKIA	
CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)F)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1	150380427	FTYYYWIZASRSJS-UHFFFAOYSA-N	724.961	10.411	70	50	KKIA	
COc1cccc([C@H]2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)c1OCCc1ccccc1	217975626	VTIYSFRVDUBXRD-HXUWFJFHSA-N	514.530	5.081	70	50	KKIA	biogenic
Cc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2ccc(OCC(C)C)cc2)o1	217736340	CQQIYZBKGCAAHS-XMMPIXPASA-N	500.595	5.277	70	50	KKIA	biogenic
COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)ccc1OCc1nccn1C	218056393	VTNHVQOONVRIJY-HXUWFJFHSA-N	502.567	5.117	70	50	KKIA	biogenic
CN(C)/C=C(\SC1=NC(c2ccccc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1	198045183	JCLGINRMNXERAI-BFYITVNDSA-N	637.745	6.558	70	50	KKIA	
Cc1cc(C)cc(P=C2C=CC3=C(OCO3)C2=C2C(=Pc3cc(C)cc(C)c3)C=CC3=C2OCO3)c1	2332241345	IIXKIPOVMVIZLR-UHFFFAOYSA-N	512.482	5.976	70	50	KKIA	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl	169806134	ZFUVZJADECZZMS-UHFFFAOYSA-N	681.567	9.312	70	50	KKIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2	218126508	QFXJHMWNOQZTND-MHZLTWQESA-N	667.788	6.299	70	50	KKIA	biogenic
C[C@H]1[C@H](C)CC[C@]2(COC(=O)c3ccccc3)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	161208857	RRXJKSJXHMFJEA-QVGBXJKDSA-N	650.944	10.727	70	50	KKIA	
CCSC1=NC(c2ccc(C)cc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	102584376	SBXUQRQWUWLNAI-UHFFFAOYSA-N	506.611	5.600	70	50	KKIA	
O=C(C(c1nc2ccccc2[nH]1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1	100722401	WNBPBLCANFGWBM-UHFFFAOYSA-N	530.995	6.614	70	50	KKIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)Nc3nc4ccc(OC(F)(F)F)cc4s3)c(=O)cc1[C@@H](NC(C)=O)CC2	218026972	XBQNMGKLHUXBDA-FQEVSTJZSA-N	658.655	5.422	70	50	KKIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(OCC(C)C)c2)CC(=O)O4)cc1O	217866118	OJCLLIKZRRLSJA-IBGZPJMESA-N	502.519	5.356	70	50	KKIA	biogenic
O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	100037320	QUAJSEUQBPUVAU-UHFFFAOYSA-N	532.143	5.227	70	50	KKIA	
C/C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)=N/N=C(/c1ccccc1)c1ccc(N)cc1	102310803	UFUXRBFUGMKPDS-YPFOIHHYSA-N	511.609	6.278	70	50	KKIA	
CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)F)cc1NC(=O)C(F)(F)F	100968388	LUNWANHCMMXXAY-UHFFFAOYSA-N	559.688	7.101	70	50	KKIA	
C[Si](Cl)(Cl)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	169746950	PVBMWIXRKLGXPI-UHFFFAOYSA-N	561.135	7.936	70	50	KKIA	
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	71788076	KLPGTAYCHANVFY-DEOSSOPVSA-N	592.520	6.919	70	50	KKIA	
C[C@]12C[C@@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	160454151	SDCUWFRXMLQNCS-GMLJJHOGSA-N	658.770	7.945	70	50	KKIA	
COc1ccc(CCNC(=O)C[C@H](CC(C)C)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1	217998662	WCCLDCCRAWUPQW-QFIPXVFZSA-N	515.606	5.759	70	50	KKIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2cccc(OCC(C)C)c2)CC(=O)O4)cc1O	217866034	OJCLLIKZRRLSJA-LJQANCHMSA-N	502.519	5.356	70	50	KKIA	biogenic
Cc1ccc(C2=NC(=O)C(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C(SCC(=O)c3ccccc3)=N2)cc1	334157704	PIBQDOCBICOGJK-UHFFFAOYSA-N	596.692	6.463	70	50	KKIA	
CSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	71788072	OKDPSRDTLNXPFQ-SFHVURJKSA-N	537.506	5.948	70	50	KKIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2	217860503	MVZKJJPSXDKDTP-LJAQVGFWSA-N	654.768	5.114	70	50	KKIA	biogenic
COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2cccc(OCc3ccccn3)c2)CC(=O)O4)cc1O	217874317	MTXHHEAVLGJIIM-NRFANRHFSA-N	537.524	5.295	70	50	KKIA	biogenic
CCNc1cc2c(cc1C)[C@]1(OC(=O)c3ccccc31)c1ccc(OS(=O)(=O)C(F)(F)F)cc1O2	953018420	BJMPBNRXXHZEBS-HSZRJFAPSA-N	505.470	5.223	70	50	KKIA	
COC(=O)C[C@@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C	169744991	LKFANOWXMJEZDI-AREMUKBSSA-N	534.709	5.695	70	50	KKIA	
CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	101772435	XBUCQRRMAZYXHN-UHFFFAOYSA-N	530.690	8.738	70	50	KKIA	
CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](Oc1nnc(O[C@H](c2ccnc3ccc(OC)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3CC)c2ccccc12)c1ccnc2ccc(OC)cc12	159953865	YUCBLVFHJWOYDN-OPFNKZSFSA-N	778.998	9.224	70	50	KKIA	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CN(C(C)=O)C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204531	WURLGASLEZVNHV-TVGBYAJOSA-N	539.757	6.591	70	50	KKIA	
O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(c1ccccc1)(c1ccccc1)c1ccccc1	150339082	YSONQVIVMGOLBG-UMSFTDKQSA-N	762.731	8.693	70	50	KKIA	in-vitro
COC(=O)C[C@@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O	217966380	GFMJONNNWBTWFR-NDEPHWFRSA-N	557.643	5.136	70	50	KKIA	biogenic
COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)OC2	217600836	TZOYUHPYUSFEEU-BUVRLJJBSA-N	568.714	5.885	70	50	KKIA	biogenic
O=C(N[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	150347998	BEYCFWPYIFVBLO-DIPNUNPCSA-N	785.769	9.474	70	50	KKIA	
Clc1c(Cl)c(Cl)c([Si](Cl)(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl	169816538	AJNPTYXGJRHIHJ-UHFFFAOYSA-N	597.654	9.255	70	50	KKIA	
CC([C@@H](C)NN=C(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	101011168	NNYPRCOPFARHNB-MUUNZHRXSA-N	512.637	6.604	70	50	KKIA	
Fc1ccc([C@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1	217625116	ZWLVVLZPUSAXCA-IFMALSPDSA-N	536.626	7.246	70	50	KKIA	
CC(C)(C)OC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	71788068	AIDYQYOPUBOMTR-FQEVSTJZSA-N	591.529	6.317	70	50	KKIA	in-vitro
CC(/C(C)=N\N=C(/C(=O)c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	102310788	FARBIWQUIWXXLJ-NFCHOBHSSA-N	538.631	6.921	70	50	KKIA	
S=C1OC(c2ccc(Cl)cc2Cl)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1	334157720	IKFGXRRFEQJEKT-UHFFFAOYSA-N	506.394	6.222	70	50	KKIA	
O=C(Oc1c(F)c(F)c(F)c(F)c1F)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	71788074	CQBLOHXKGUNWRV-SFHVURJKSA-N	503.423	5.701	70	50	KKIA	
Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c(C)c2c1OC(C)(C)C2	150339031	SKUZYOYASRPHMO-NDEPHWFRSA-N	814.830	7.117	70	50	KKIA	
CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@](C)(C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1	217204821	FNGCXICTITYERH-QUQNQLRBSA-N	511.747	6.722	70	50	KKIA	
C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C	169806609	QXHIBROWKKWYFM-UHFFFAOYSA-N	579.257	5.280	70	50	KKIA	
CCO[Si](CCCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)(OCC)OCC	169744792	WQFFEEIHQJVCHR-UHFFFAOYSA-N	514.604	6.847	70	50	KKIA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)OC)cc1S(=O)(=O)F	100853936	UOVIGYJTTNPWJJ-UHFFFAOYSA-N	500.673	6.951	70	50	KKIA	
CCCCCCCCCCCCCCCCOc1ccccc1CNc1cccc(S(=O)(=O)F)c1	100853972	UAPATFBKPPUYMG-UHFFFAOYSA-N	505.740	8.817	70	50	KKIA	
Cl[Si]1(Cl)n2c3c4ccccc4c2N=C2N=C(N=c4c5ccccc5c(n41)=NC1=NC(=N3)c3ccccc31)c1ccccc12	170155536	NURIJECXIAPSAM-UHFFFAOYSA-N	611.528	5.849	70	50	KKIA	
O=P(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)(Oc1ccccc1)Oc1ccccc1	100112814	NOUUDSDXCIQGKJ-UHFFFAOYSA-N	508.494	7.091	70	50	KKIA	
O=C(N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	150339019	BEYCFWPYIFVBLO-QNGWXLTQSA-N	785.769	9.474	70	50	KKIA	in-vitro
Cc1ccc(C(=O)Nc2sc(C(=Cc3ccco3)c3nc(-c4ccc(Cl)cc4)c(NC(=O)c4ccc(C)cc4)s3)nc2-c2ccc(Cl)cc2)cc1	159692495	SHAOSRMFRWXRHG-UHFFFAOYSA-N	747.729	11.544	70	50	KKIA	
N#CC(P(=O)(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	105963289	BHLAQVICXMUPEB-UHFFFAOYSA-N	501.506	5.648	70	50	KKIA	
O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	56874988	BHFJBHMTEDLICO-UHFFFAOYSA-N	502.117	5.253	70	50	KKIA	in-vitro
CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	71788075	DOUJYVMLNKRFHE-IBGZPJMESA-N	549.492	6.010	70	50	KKIA	in-vitro
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCn3ccc4ccccc43)c(=O)cc1[C@@H](NC(C)=O)CC2	218074341	NFHBAEYXSNJGGJ-LJAQVGFWSA-N	640.781	5.606	70	50	KKIA	biogenic
C=CC[Si]1(Cl)N(Cc2ccc(Br)cc2)[C@H]2CCCC[C@@H]2N1Cc1ccc(Br)cc1	170162461	JTYONYYNZDUUGN-GOTSBHOMSA-N	554.830	7.204	70	50	KKIA	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(c4nc5ccccc5n4C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2	217905330	YVRDFDDUEZVNMT-LJAQVGFWSA-N	696.849	5.071	70	50	KKIA	biogenic
O=P(C(P(=O)(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1	195814343	HOJGVIKDMMYICZ-UHFFFAOYSA-N	676.673	8.096	70	50	KKIA	
Br[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)[Si](Br)(c1ccccc1)c1ccccc1	169817404	YDJXRUBDNVNIJE-UHFFFAOYSA-N	889.000	7.058	70	50	KKIA	
CCCCCCCCCCCCCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1S(=O)(=O)F	150635453	QGEGCGUHOIOFQQ-UHFFFAOYSA-N	724.961	10.411	70	50	KKIA	
N#CC(C1=NC(=O)N[C@H](C(Cl)(Cl)Cl)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	100931414	JREAHXOEWWLWFT-QFIPXVFZSA-N	532.820	5.228	70	50	KKIA	
C[Sn](C)(C)c1ccc(-c2cc(F)c(-c3ccc([Sn](C)(C)C)s3)c3nsnc23)s1	217496289	MBFGAZRENCVSAJ-UHFFFAOYSA-N	644.039	6.378	70	50	KKIA	
O=S(=O)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	150373152	UQBUBNOZWZCKIV-UHFFFAOYSA-N	634.585	6.724	70	50	KKIA	in-vitro
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC[Si](Cl)(Cl)Cl	169746957	VIFIHLXNOOCGLJ-UHFFFAOYSA-N	581.553	8.041	70	50	KKIA	in-vitro
O=C(CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)Nc1ccc(Cl)cc1C(=O)c1ccccc1	217122768	AJVGSDKFARDPCO-UHFFFAOYSA-N	567.088	8.499	70	50	KKIA	
O=C1N=C(c2ccccc2)N=C(SCC(=O)c2ccccc2)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	334157326	JNDYCXZSIDUWGV-UHFFFAOYSA-N	582.665	6.155	70	50	KKIA	
CCCC[Sn](CCCC)(CCCCCCCC[Sn](CCCC)(CCCC)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F	409420677	WJPTYXZNVIDLEL-UHFFFAOYSA-L	876.240	10.151	70	50	KKIA	
CCCSC1=NC(c2ccc(C)cc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	102584361	JFBIHTJDTKGGSV-UHFFFAOYSA-N	520.638	5.990	70	50	KKIA	
C/C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)=N/N=C(\C(=O)c1ccccc1)c1ccccc1	102310762	RQAIUFIUSYRVCQ-BKQRTZMJSA-N	524.604	6.531	70	50	KKIA	
CC(C)NC(c1ccccc1)=[N+]1[B-](C(C)C)(C(C)C)[N+](=C(NC(C)C)c2ccccc2)[B-]1(C(C)C)C(C)C	195812641	COHNTNANRKOJEE-UHFFFAOYSA-N	516.436	7.439	70	50	KKIA	
COc1cc([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)ccc1OCC(C)C	217592617	ITPNLCQPVCXMQN-HSZRJFAPSA-N	530.621	5.285	70	50	KKIA	biogenic
CC(C)(C)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	71788089	LUQZWMUIWPEDOT-IBGZPJMESA-N	565.560	6.727	70	50	KKIA	in-vitro
C[Si](C)(Cl)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	169746949	JHCJWHBMXWOYDE-UHFFFAOYSA-N	540.717	7.830	70	50	KKIA	
C=CC[Si]1(Cl)N(Cc2ccc(Br)cc2)[C@@H]2CCCC[C@H]2N1Cc1ccc(Br)cc1	170162897	JTYONYYNZDUUGN-DHIUTWEWSA-N	554.830	7.204	70	50	KKIA	
COC1=CC=CC(=Pc2cc(C(C)C)c(N(C)C)c(C(C)C)c2)C1=C1C(OC)=CC=CC1=Pc1cc(C(C)C)c(N(C)C)c(C(C)C)c1	2332241343	QMRNJHJEEMXHBW-UHFFFAOYSA-N	682.870	9.997	70	50	KKIA	
Clc1sc([SiH](c2sc(Cl)c(Cl)c2Cl)c2sc(Cl)c(Cl)c2Cl)c(Cl)c1Cl	169815888	SULKIZDIIYBYQW-UHFFFAOYSA-N	588.504	8.000	70	50	KKIA	
COCc1n[nH]c(-c2ccc(NC(=O)CCCCCNc3ccc4c(cc3=O)[C@@H](NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cc2)n1	217691612	KDZMUJHZXCVFIS-NDEPHWFRSA-N	684.794	5.406	70	50	KKIA	biogenic
O=C(C(c1nc2ccccc2[nH]1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(F)cc1	100722398	BCHCGZMIWKMDEU-UHFFFAOYSA-N	514.540	6.100	70	50	KKIA	
COc1ccc(NC(C)=O)cc1NC(=O)CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	217684299	PQQMVFYZEVTJPT-MHZLTWQESA-N	660.768	5.441	70	50	KKIA	biogenic