smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cc(OC)c(OC)c(OC)c1)CC2	159455772	CZWIBJNKASKPOV-QNGOZBTKSA-N	684.792	7.510	70	40	KKIB	
CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)CC2	159469135	WBTSSNVWIVVYQP-PGMHBOJBSA-N	654.766	7.501	70	40	KKIB	
CC(=O)N=C(SCC(=O)c1ccccc1)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	334159325	BTJNDEGNZWVNMI-UHFFFAOYSA-N	599.692	6.597	70	40	KKIB	
Cc1ccc(C2=NC(=S)C(=P(c3ccccc3)(c3ccccc3)c3ccccc3)c3nc4ccccc4n32)cc1	95676739	AGAAMMVSBRIRFO-UHFFFAOYSA-N	551.655	6.495	70	40	KKIB	
CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@]5(C)OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217205158	HUHAAEUCEKEPLC-OGDJLGCGSA-N	525.774	7.112	70	40	KKIB	
CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@@H](OC(=O)CNC(=O)OCc2ccccc2)[C@@H]1OC(=O)CNC(=O)OCc1ccccc1	161064879	FIHOUSMGUMMLBU-XAOGPGIVSA-N	818.876	5.404	70	40	KKIB	
O=C(C(/N=N/c1ccc(Br)cc1)=P(C1=COCC1)(c1ccccc1)c1ccccc1)c1ccccc1	97970674	CAFXFLZTTBUDFA-ULIFNZDWSA-N	555.412	7.476	70	40	KKIB	
FC(F)C(F)(F)C(F)(F)C(F)(F)CO[Si](Cl)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	1565683401	RPYNPOQUJHMNRZ-UHFFFAOYSA-N	756.725	8.224	70	40	KKIB	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO[Si](Cl)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	169806557	NXIDNICBSOTAAS-UHFFFAOYSA-N	852.776	10.286	70	40	KKIB	
CC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/C=C1/CC=C(/C=C/c2ccc(N(C(C)(C)[C@@H](O[SiH3])C(C)(C)C)C(C)(C)[C@H](O[SiH3])C(C)(C)C)cc2)CC1	169811432	MYXYTOAZXFXINT-FIZUYHGFSA-N	737.150	8.010	70	40	KKIB	
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)C(F)(F)C(F)(F)F	150359378	QMNUYVWNQITPHA-UHFFFAOYSA-N	602.131	6.523	70	40	KKIB	
O=[N+]([O-])c1ccc(/N=N/c2ccc3c(c2)-c2ccccc2C3=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	104091489	BQVGZCPAQSVPJR-YMZYAJTMSA-N	575.608	8.554	70	40	KKIB	
Cc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5ccc(Br)cc5)C(=O)[C@@H]42)[C@H]3c2ccc(C)cc2)cc1	161071274	RHZJYCOOEGPZDZ-IRWCPHNBSA-N	651.565	6.182	70	40	KKIB	
COc1cc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc(OC)c1OC	159444457	NSVQYXNECIUPCW-OOAXWGSJSA-N	699.826	5.444	70	40	KKIB	
C[C@H](OC(C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	100096140	BHUUPIXJXWQAMT-HWRSSNJWSA-N	563.519	6.398	70	40	KKIB	
O=C(N[C@H](CSCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCc1ccccc1	104099527	YMXIARGIXYAYGM-MRXNPFEDSA-N	511.468	5.516	70	40	KKIB	
CC1=NN(c2ccccc2)C(=O)/C1=C/N=C1C=CC=CC1=P(c1ccccc1)(c1ccccc1)c1ccccc1	408717916	NCEXMUAFMLUMDU-DRMLPAQSSA-N	537.603	6.027	70	40	KKIB	
O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1CCCN1C(=O)CS[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	159439276	NSMYWOBFTJJDNB-LJEWAXOPSA-N	718.855	7.909	70	40	KKIB	
CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204937	YFGANXMQRMGLNK-SXGMCWKYSA-N	511.747	6.722	70	40	KKIB	
N#CC(C(=S)NC(=O)c1ccc(Cl)cc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	104476348	YQVODPUPNJLKLV-UHFFFAOYSA-N	533.420	5.741	70	40	KKIB	
COC1=CC=CC(=Pc2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)C1=C1C(OC)=CC=CC1=Pc1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1	2332241352	UTMRBXMQACFZSP-UHFFFAOYSA-N	712.892	10.579	70	40	KKIB	
CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	97972635	HLNVSYQQDWNJRI-JOCHJYFZSA-N	634.598	6.890	70	40	KKIB	
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	97972634	HLNVSYQQDWNJRI-QFIPXVFZSA-N	634.598	6.890	70	40	KKIB	in-vitro
CC(C)(C)OC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	100520022	DOUJYVMLNKRFHE-LJQANCHMSA-N	549.492	6.010	70	40	KKIB	
CCOC(=O)C(C(=O)Nc1ccc(Cl)cc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	1857794816	LHWHALUFHSQCPG-UHFFFAOYSA-N	536.395	5.662	70	40	KKIB	
c1ccc(CSC2=NC(c3ccccc3)=NC2=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	102937814	MNOCNMKZFNWTTF-UHFFFAOYSA-N	526.645	6.903	70	40	KKIB	
O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1CCCN1C(=O)CS[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	159439020	NSMYWOBFTJJDNB-PDZRJKAFSA-N	718.855	7.909	70	40	KKIB	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)C(C(=O)c5cccc([N+](=O)[O-])c5)=P(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	195528623	CXWZLTNEACEWQT-QGSCEIKHSA-N	838.082	11.897	70	40	KKIB	
CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204925	SMPPPRHWBUFDHD-NUHXXFDRSA-N	525.774	7.112	70	40	KKIB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NC[C@@H]3C[C@H]4C=C[C@@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2	217589537	SPDNDSIWUKVGAP-AJRIMSRDSA-N	603.760	5.018	70	40	KKIB	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl	195762761	UADSXMQUUGJFAW-UHFFFAOYSA-N	556.263	13.584	70	40	KKIB	
CC(C)(C)c1ccc(/C=C2/SC(=O)N(CCNC(=O)COC(=O)c3c4c(nc5ccccc35)/C(=C/c3c(F)cccc3Cl)CC4)C2=O)cc1	159425417	LYBCVFCJPAVNDT-WQTHZQSUSA-N	698.216	7.821	70	40	KKIB	
CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CCC(C)C)CC[C@]5(C)[C@H]4CC[C@@]32C)O1	217205175	ZBSYSDJYMWIJFZ-JNHOUEFESA-N	553.828	7.749	70	40	KKIB	
COc1cc(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)c1C	504234132	SNQWXODNGKSQLH-AREMUKBSSA-N	774.765	6.412	70	40	KKIB	
COc1ccc(/C=C2/SC(C(C#N)=P(c3ccccc3)(c3ccccc3)c3ccccc3)=NC2=O)cc1OC	97984327	RLMYKOGTOBIKEZ-MWAVMZGNSA-N	548.604	5.407	70	40	KKIB	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(C(=O)c5cccc([N+](=O)[O-])c5)=P(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	195528620	CXWZLTNEACEWQT-ABTQYWFPSA-N	838.082	11.897	70	40	KKIB	
O=[N+]([O-])c1ccc(N/N=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)F)c([N+](=O)[O-])c1	95100885	YDXNEEHNOWATFO-KLCRIKRISA-N	622.272	5.291	70	40	KKIB	
O=C(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)S(=O)(=O)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150357266	JLDKRJKCVRESPQ-BXXZVTAOSA-N	678.138	5.887	70	40	KKIB	
O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1CCCN1C(=O)CS[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	159438169	SDCGVFASUZVVSZ-LJEWAXOPSA-N	751.765	8.937	70	40	KKIB	
CCOC(=O)C(C(=O)/N=C(/c1ccccc1)C(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1	102945889	ZYMXRZAPXCPPMD-LLZINOMRSA-N	535.624	5.778	70	40	KKIB	
CC1=C2C[C@@H]3[C@@H](CN4CC[C@@H](c5ccc(F)cc5)[C@H](COc5ccc6c(c5)OCO6)C4)C(=O)O[C@@H]3C[C@@]2(C)CCC1	217459253	JGPPKNUAZRWESR-WNLMHJPVSA-N	561.694	6.497	70	40	KKIB	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO[Si](Cl)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	169806545	UQISJIVLOVTOII-UHFFFAOYSA-N	960.716	11.021	70	40	KKIB	
CCCC[Sn](CCCC)(CCCC)Oc1c(Cl)cc(S(=O)(=O)F)cc1Cl	195999640	BGFPDMNPBWFJMH-UHFFFAOYSA-M	534.109	7.376	70	40	KKIB	
O=C(CCCCCBr)Oc1ccc(-c2coc3cc(OC(=O)CCCCCBr)ccc3c2=O)cc1	114079658	MOJNHFCIXDMMBC-UHFFFAOYSA-N	608.323	7.181	70	40	KKIB	
COc1ccc(CSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1	150339097	VIUARUQZLGVWKL-DEOSSOPVSA-N	629.603	7.137	70	40	KKIB	
O=C(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)S(=O)(=O)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150357274	JLDKRJKCVRESPQ-FLRLBIABSA-N	678.138	5.887	70	40	KKIB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(C(C)(C)C)cc2)CCC3)ccc1C	159438964	SEXMIGXNOLVWFC-QYQHSDTDSA-N	653.845	7.544	70	40	KKIB	
CCCCCCCCCCCCCCCC[C@@H](C[Si](Cl)(Cl)Cl)[Si](Cl)(Cl)Cl	216676835	BQCYJUBKNUSDBT-SFHVURJKSA-N	521.376	10.539	70	40	KKIB	
COc1cc(C(=O)NN2C(=O)c3cc(I)ccc3N[C@H]2c2ccccc2OCc2ccccc2)cc(OC)c1OC	159363237	BJDRJCLLXYWCSQ-GDLZYMKVSA-N	665.484	5.808	70	40	KKIB	
CCOC(=O)[C@H](CC)SC1=NC(c2ccccc2)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1	100930367	WXLVEALOGHSTHC-LJAQVGFWSA-N	550.664	6.044	70	40	KKIB	
COc1ccc(C(c2c(O)[nH]c(=S)n(-c3ccccc3OC)c2=O)c2c(O)[nH]c(=S)n(-c3ccccc3OC)c2=O)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217387043	SKDXTYFTEAZXSE-UKILVPOCSA-N	820.950	5.502	70	40	KKIB	
Cc1ccc(C(NC(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)cc1	150339091	YFZQPGPJLPMSAI-BHVANESWSA-N	790.785	9.392	70	40	KKIB	in-vitro
O=C1C(c2ccc([N+](=O)[O-])cc2)=Cc2c([n+](=O)c3ccccc3n2O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	584906137	MSRXQWVTSRISRO-UHFFFAOYSA-N	610.586	5.339	70	40	KKIB	
FC(F)(F)[C@H](Br)CO[Si](Cl)(OC[C@@H](Br)C(F)(F)F)OC[C@@H](Br)C(F)(F)F	1083812918	MWRQUJJIVKPXBX-HSUXUTPPSA-N	639.401	5.688	70	40	KKIB	
COc1cc2oc(=O)c3c(c2cc1OC(=O)[C@H]1CC[C@H](CNC(=O)OCc2ccccc2)CC1)CCCC3	217493241	QTKQLHZTEDYCRQ-TYKWCNGQSA-N	519.594	5.319	70	40	KKIB	
CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	59073288	MILLMXCUHPJKIF-NRFANRHFSA-N	620.571	6.500	70	40	KKIB	in-vitro
Cc1ccc(S(=O)(=O)c2nc(C(C#N)=P(c3ccccc3)(c3ccccc3)c3ccccc3)sc2Cl)cc1	102431640	KXHFVQCGUBDXSL-UHFFFAOYSA-N	573.079	5.976	70	40	KKIB	
FC(F)(F)C(F)(F)C(F)(F)CCCO[Si](Cl)(OCCCC(F)(F)C(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)C(F)(F)F	1565683400	IXQYXENFWPMWSJ-UHFFFAOYSA-N	744.836	9.550	70	40	KKIB	
O=C(C[SiH](CC(=O)c1cccc(C(F)(F)F)c1)CC(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1	231993509	KIDCXWZQKXHHSE-UHFFFAOYSA-N	590.514	7.919	70	40	KKIB	
C[C@@H]1[C@H]2C[C@@H]3[C@]45C=[N+](CCOC(=O)c6ccccc6)C[C@](C)(CCC4)[C@@H]5C[C@@H](OC(=O)c4ccccc4)[C@@]3(C2)[C@H]1O	217382001	ZGJNBFONRAJFJM-RWULDGCESA-N	556.723	5.386	70	40	KKIB	
ClC(Cl)(Cl)CO[Si](Cl)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl	1083812461	DCCJNLWMEOEURG-UHFFFAOYSA-N	508.727	5.821	70	40	KKIB	
CCOC(=O)[C@@H](CC)SC1=NC(c2ccccc2)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1	100930369	WXLVEALOGHSTHC-GDLZYMKVSA-N	550.664	6.044	70	40	KKIB	
CCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc([N+](=O)[O-])cc2)c1CBr	79476497	BZMCAJIMPLBMOU-UHFFFAOYSA-N	583.407	6.836	70	40	KKIB	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(C(=O)c5cccc([N+](=O)[O-])c5)=P(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	253617630	CXWZLTNEACEWQT-GMPAWZFUSA-N	838.082	11.897	70	40	KKIB	
C[Si](C)(C)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](Cl)(Cl)O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	195754680	OOMADYOXCLOYRX-UHFFFAOYSA-N	722.302	7.913	70	40	KKIB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C3=C(c3ccccc3)C[C@H]3C(=O)N(C5CCCCC5)C(=O)[C@H]43)[C@H]2C(=O)N1C1CCCCC1	217583254	YIBWZMSTAXQTMJ-NXYJUORZSA-N	538.688	5.144	70	40	KKIB	
Cc1ccc(C(NC(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccccc2)cc1	150339089	WCEHAPHTKOAJLY-DHUJRADRSA-N	776.758	9.002	70	40	KKIB	
COc1ccc(CN(CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)OCC2c3ccccc3-c3ccccc32)c(OC(=O)OCC2c3ccccc3-c3ccccc32)c1	150372350	ZNLIIFVITFNEOE-UHFFFAOYSA-N	821.751	10.075	70	40	KKIB	
CO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H](OC(=O)CNC(=O)OCc2ccccc2)[C@@H]1OC(=O)CNC(=O)OCc1ccccc1	161064791	FIHOUSMGUMMLBU-UAFYIOGLSA-N	818.876	5.404	70	40	KKIB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CCC2	159471510	IYAKLGWJLTZYAQ-GFMRDNFCSA-N	660.192	6.744	70	40	KKIB	
O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1CCCN1C(=O)CS[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	159439142	NSMYWOBFTJJDNB-YDAXCOIMSA-N	718.855	7.909	70	40	KKIB	
O=C(N=C1SC(c2ccccc2)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	334157868	POLKKWKKIANPQQ-UHFFFAOYSA-N	540.628	6.543	70	40	KKIB	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(C(=O)c5cccc([N+](=O)[O-])c5)=P(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	253617631	CXWZLTNEACEWQT-MLDJGJPRSA-N	838.082	11.897	70	40	KKIB	
O=C1N=C(c2cc(Cl)cc(Cl)c2)N=C(SCc2ccccc2Cl)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	195529392	JHDIHVZBSBZKFI-UHFFFAOYSA-N	657.990	8.432	70	40	KKIB	
FC(F)(F)[C@@H](Br)CO[Si](Cl)(OC[C@@H](Br)C(F)(F)F)OC[C@@H](Br)C(F)(F)F	1083812920	MWRQUJJIVKPXBX-PBXRRBTRSA-N	639.401	5.688	70	40	KKIB	
COC(=O)C(C(=O)N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	195529546	KVSOGVOHRJLHSH-LJAQVGFWSA-N	634.327	5.904	70	40	KKIB	
CCN(CCC[Si](Cl)(Cl)Cl)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	195773134	XTDOBWSCKYKWCE-UHFFFAOYSA-N	702.714	7.650	70	40	KKIB	
N#CC(C1=NC(=O)/C(=C2\C(O)=Nc3ccc([N+](=O)[O-])cc32)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	97983345	IBMZALMVYTTZJH-BYYHNAKLSA-N	574.558	5.269	70	40	KKIB	
COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CCC3)cc1S(=O)(=O)N1CCCCC1	159443953	QVFZJYVOANVQHO-MOHJPFBDSA-N	669.756	5.819	70	40	KKIB	
CCCCCCCCOCC(CC)(COCCC[Si](Cl)(Cl)Cl)COCCC[Si](Cl)(Cl)Cl	199641565	QHXJOBFRXJGCIV-UHFFFAOYSA-N	597.427	8.884	70	40	KKIB	
CC(C)=C(C(C(=O)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)F	68568550	GCHXANOZTOGCNL-UHFFFAOYSA-N	594.429	7.454	70	40	KKIB	
O=[N+]([O-])c1ccc(/N=N\c2ccc3c(c2)-c2ccccc2C3=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	104091482	BQVGZCPAQSVPJR-OKULSNQLSA-N	575.608	8.554	70	40	KKIB	
CSCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	100519976	OKDPSRDTLNXPFQ-GOSISDBHSA-N	537.506	5.948	70	40	KKIB	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OP(=O)(O[C@@H]1C[C@@H]3CC[C@]1(C)C3(C)C)[C@H](NCc1ccccc1)c1ccccc1)C2	217464037	BATYDYQRHLJKAS-XYOUHGLYSA-N	549.736	9.131	70	40	KKIB	
O=C(C(c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1	97983351	IKGXMKSXAWHMRY-UHFFFAOYSA-N	501.522	5.992	70	40	KKIB	
COc1ccc(C(c2c(O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)c2c(O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217384409	ZMBYNKQQTPKGOA-JTHBVZDNSA-N	829.788	6.791	70	40	KKIB	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(C(=O)c5cccc([N+](=O)[O-])c5)=P(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	253617629	CXWZLTNEACEWQT-DHEHOCDHSA-N	838.082	11.897	70	40	KKIB	
COc1ccc(CSC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1	644163865	VIUARUQZLGVWKL-XMMPIXPASA-N	629.603	7.137	70	40	KKIB	
C[C@@H](OC(C)(C)C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	100096136	BHUUPIXJXWQAMT-DLUDVSRJSA-N	563.519	6.398	70	40	KKIB	
O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl	159420950	BHDORHCXWLVRKE-JRGHHNFZSA-N	680.226	7.067	70	40	KKIB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NC[C@@H]3C[C@H]4C=C[C@@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2	217587857	KYRKAJHAHXZULZ-BITIWQMHSA-N	603.760	5.164	70	40	KKIB	
CC(C)OC(=O)COc1cc2c(cc1Cl)[C@H](c1ccccc1)[C@@H]1CCC[C@@H]3[C@@H](c4ccccc4)NC(=O)N[C@]13O2	217573223	YZAFTQKWLBWYQK-IDKFTNGVSA-N	561.078	6.361	70	40	KKIB	
Cc1cc2c(c(C(C)(C)C)c1)OP(N=C=NP1Oc3c(cc(C)cc3C(C)(C)C)Cc3cc(C)cc(C(C)(C)C)c3O1)Oc1c(cc(C)cc1C(C)(C)C)C2	150480713	KKSXIYMBLQQABE-UHFFFAOYSA-N	778.955	14.162	70	40	KKIB	
CC(C)(C)SC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	103625307	LUQZWMUIWPEDOT-LJQANCHMSA-N	565.560	6.727	70	40	KKIB	
O=C1[C@@H]2CC(c3ccccc3)=C3[C@@H]([C@@H]4C=C[C@H]3[C@H]3C(=O)N(C5CCCCC5)C(=O)[C@H]43)[C@H]2C(=O)N1C1CCCCC1	217583430	YIBWZMSTAXQTMJ-TWGRAGSZSA-N	538.688	5.144	70	40	KKIB	
N#CC(C1=NC(=O)/C(=C\c2ccccc2OC(F)F)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	97983339	PVPNBFYFQMJUJR-VFCFBJKWSA-N	554.558	5.991	70	40	KKIB	
O=C(C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCc1ccccc1	644163861	IBGVPEUNLJRUCK-HSZRJFAPSA-N	611.519	6.328	70	40	KKIB	
FC(F)(F)[C@@H](Br)CO[Si](Cl)(OC[C@H](Br)C(F)(F)F)OC[C@H](Br)C(F)(F)F	1083812921	MWRQUJJIVKPXBX-ZLUOBGJFSA-N	639.401	5.688	70	40	KKIB	
N#CC(/C=N\N=C\C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	195797483	SYLGWZXRWURIRW-GFRWIFJPSA-N	654.694	6.423	70	40	KKIB	
CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204904	SMPPPRHWBUFDHD-DVXBLOMSSA-N	525.774	7.112	70	40	KKIB	
C[Si](C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[Si](C)(Cl)O[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	169806622	OYYHZXTWPXQWOH-UHFFFAOYSA-N	921.072	12.495	70	40	KKIB	
O=C(C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(c1ccccc1)(c1ccccc1)c1ccccc1	150341716	YSONQVIVMGOLBG-UUWRZZSWSA-N	762.731	8.693	70	40	KKIB	
O=C(C(C(=O)C(F)(F)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCC1	68564796	LMMKESTXRCLSNQ-UHFFFAOYSA-N	583.484	5.567	70	40	KKIB	
Cn1ncc2c(NCc3cccc(C(F)(F)F)c3)c(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)cnc21	100925408	XCNGEVGWOXACJO-UHFFFAOYSA-N	516.348	5.514	70	40	KKIB	
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)CC2=O	299754768	PJLRWMCDEBEALM-MHZLTWQESA-N	842.840	7.147	70	40	KKIB	in-vitro
O=C(C(C(=S)NC(=O)c1ccc(Cl)cc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	102584355	VMRPRJVLFJUHRX-UHFFFAOYSA-N	612.518	7.100	70	40	KKIB	
CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@]5(C)OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217205150	HUHAAEUCEKEPLC-MXOJZGOESA-N	525.774	7.112	70	40	KKIB	
O=C(NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	150352453	OBFVHZCPMVZYQG-MGBGTMOVSA-N	756.724	8.904	70	40	KKIB	
O=C1C(c2cc(Cl)ccc2Cl)=Cc2c([n+](=O)c3ccccc3n2O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	584906135	AUTNSPDUFNQQKC-UHFFFAOYSA-N	634.479	6.738	70	40	KKIB	
FC(F)(F)C(F)(F)CO[Si](Cl)(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F	169806586	AFXNZHXDJKCQQI-UHFFFAOYSA-N	510.653	5.303	70	40	KKIB	
O=C(OCCCC(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	104133459	RQCKSJACTLMZDA-UHFFFAOYSA-N	542.615	6.673	70	40	KKIB	
CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5ccc(C)cc5)C(=O)[C@@H]42)[C@H]3c2ccc(OCC)cc2)cc1	160819826	IMYKOXVWBFZGFF-BNTMCUSTSA-N	646.748	5.909	70	40	KKIB	
CCOC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(C(C)(C)C)cc2)CC3)sc(C)c1-c1ccc(C)cc1	159441408	ASNLEILFOJAASJ-SLMZUGIISA-N	672.847	9.337	70	40	KKIB	
FC(F)(F)C(CCO[Si](Cl)(OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F	1083812591	WGAGNWMUEJVOQK-UHFFFAOYSA-N	852.776	10.901	70	40	KKIB	
O=C(C(C(=C1CCCC1)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)F	68568555	FXSCZSATGQRIGE-UHFFFAOYSA-N	620.467	7.988	70	40	KKIB	
O=C(N[C@H](Cc1cn(C(=O)OCC2c3ccccc3-c3ccccc32)cn1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	150652861	OYFHYUWRVSHCIH-MGBGTMOVSA-N	765.691	8.431	70	40	KKIB	
O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1CCCN1C(=O)CS[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	159437884	SDCGVFASUZVVSZ-PDZRJKAFSA-N	751.765	8.937	70	40	KKIB	
Cc1ccc(-n2c(SCC(=O)NCCN3C(=O)S/C(=C/c4ccc(C(C)(C)C)cc4)C3=O)nc3sc4c(c3c2=O)CCCC4)c(C)c1	159449784	UUSONCWHWMDBKD-TURZUDJPSA-N	686.925	7.185	70	40	KKIB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)c(OC)c1)CCC2	159466670	MYEXKVSFEFJUMG-QOMWVZHYSA-N	681.786	6.558	70	40	KKIB	
CCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204884	HKNKTMWWABAVSP-VEBMLVOWSA-N	553.828	7.893	70	40	KKIB	
Cc1nn(-c2ccccc2)c2sc(C(=O)C(c3nc4ccccc4[nH]3)=P(c3ccccc3)(c3ccccc3)c3ccccc3)cc12	97983495	KQLOGJAIDPAUTN-UHFFFAOYSA-N	632.729	7.669	70	40	KKIB	
CCOc1ccc(C2=Cc3c([n+](=O)c4ccccc4n3O)C(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1	584906136	LKQDUIPDEIQOJW-UHFFFAOYSA-N	609.642	5.830	70	40	KKIB	
O=C(C(/N=N/c1ccc(Br)cc1)=P(C1=COCCC1)(c1ccccc1)c1ccccc1)c1ccccc1	97966551	MQSFDPDINAWXCB-JEIPZWNWSA-N	569.439	7.866	70	40	KKIB	
COC(=O)C(c1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	102431625	ATOUDIZEHAOYHU-UHFFFAOYSA-N	606.105	5.625	70	40	KKIB	
N#CC(C1=NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	100478550	FTDFHQKHCJRSLI-RRAHZORUSA-N	533.549	5.298	70	40	KKIB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(C(C)(C)C)cc1)CCC2	159439549	QMUSXPKLUUGREG-ROMGYVFFSA-N	683.827	6.234	70	40	KKIB	
COc1ccc(-c2coc3cc(OC(=O)[C@H]4CC[C@H](CNC(=O)OC(C)(C)C)CC4)ccc3c2=O)cc1	217465147	XGSZSQVKZXPNNR-PUZFROQSSA-N	507.583	5.705	70	40	KKIB	
CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	60272805	PPORTZOERPWAMY-IBGZPJMESA-N	519.466	6.385	70	40	KKIB	in-vitro
BrC(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1	104044388	ZCKSGKSQEHBSNU-UHFFFAOYSA-N	617.507	7.189	70	40	KKIB	
COC(=O)C[C@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C	169996303	LKFANOWXMJEZDI-SANMLTNESA-N	534.709	5.695	70	40	KKIB	
O=C(N[C@H](CSCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	109379906	PSDSBWKIZVGTFE-HSZRJFAPSA-N	599.577	7.128	70	40	KKIB	
CC1=NN(c2ccccc2)C(=O)/C1=C\N=C1C=CC=CC1=P(c1ccccc1)(c1ccccc1)c1ccccc1	408717917	NCEXMUAFMLUMDU-KXBLAKFLSA-N	537.603	6.027	70	40	KKIB	
C[C@@H]1[C@H]2C[C@@H]3[C@]45C=[N+](CCOC(=O)c6ccccc6)C[C@](C)(CCC4)[C@H]5C[C@@H](OC(=O)c4ccccc4)[C@@]3(C2)[C@H]1O	217381920	ZGJNBFONRAJFJM-QIGHVMGYSA-N	556.723	5.386	70	40	KKIB	
CCc1oc2cc(S(=O)(=O)Cl)ccc2c1C(=O)c1cc(Br)c(OC)c(Br)c1	253532864	CXJMSVNAXYMQTE-UHFFFAOYSA-N	536.625	5.687	70	40	KKIB	
Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cc(S(=O)(=O)F)ccc3Cl)cc2)n1	104107094	YWOHZCOYSHBXRM-UHFFFAOYSA-N	608.910	5.642	70	40	KKIB	
O=S(=O)(F)c1ccc(C[n+]2cccc(/N=C(\O)COc3ccc(Cl)c(Cl)c3)c2)cc1Cl	73296976	FJSXMNCBUBQSDC-UHFFFAOYSA-O	504.774	5.308	70	40	KKIB	
CSC(=NC(=O)c1ccc(Cl)cc1Cl)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	254841936	VOJUZLQCKDFNDO-UHFFFAOYSA-N	626.545	7.945	70	40	KKIB	
CC1=C(OS(=O)(=O)C(F)(F)F)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	196084469	YOIMFEXPXGPPAD-WBVHZDCISA-N	504.760	6.701	70	40	KKIB	in-vitro
O=C1C(c2cccc(F)c2)=Cc2c([n+](=O)c3ccccc3n2O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	334157771	JLBVEAIVOYJNIY-UHFFFAOYSA-N	583.579	5.570	70	40	KKIB	
CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204947	YFGANXMQRMGLNK-OWVPQUFHSA-N	511.747	6.722	70	40	KKIB	
CCOc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@]2(CC)C(=O)[C@]3(CC)C(c3ccccc3)=C2c2ccccc2)cc1	217548753	HFXKSAJGGYANSD-LNXLNJASSA-N	505.614	6.191	70	40	KKIB	
Cc1ccc(N[C@@H](NC(=O)C(C#N)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(Cl)(Cl)Cl)cc1	97961195	UEKLESYZCSKXFY-LJAQVGFWSA-N	580.883	5.910	70	40	KKIB	
CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@]5(C)OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217205135	HUHAAEUCEKEPLC-MKOBIXANSA-N	525.774	7.112	70	40	KKIB	
O=C(C([C@]1(O)OC(c2ccccc2)=CC1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1	95681950	UBAONGQEWDQMJB-PSXMRANNSA-N	589.027	6.018	70	40	KKIB	
O=C(C(C(=O)c1ccc([N+](=O)[O-])cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	97983006	MFOBYTLLXWCACU-UHFFFAOYSA-N	529.532	5.827	70	40	KKIB	
FC(F)(F)C(O[Si](Cl)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F	169806555	NRMNDAXDERIUGT-UHFFFAOYSA-N	564.623	6.190	70	40	KKIB	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C=P(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	253617632	PYTCAENODXRHIH-GAIKTTPFSA-N	688.977	11.024	70	40	KKIB	
O=C(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)S(=O)(=O)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169806378	JLDKRJKCVRESPQ-UZBSEBFBSA-N	678.138	5.887	70	40	KKIB	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C(C(=O)c5cccc([N+](=O)[O-])c5)=P(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	245237039	CXWZLTNEACEWQT-DLCBVHOXSA-N	838.082	11.897	70	40	KKIB	
O=C1N=C(c2ccc(Cl)cc2Cl)N=C(SCc2ccccc2Cl)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	195803712	MMKCYJWZRIABNY-UHFFFAOYSA-N	657.990	8.432	70	40	KKIB	
N#CC(C1=NC(=O)/C(=C/c2c(F)cccc2Cl)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	101477297	ABQNRQRFPLCBNC-USHMODERSA-N	540.987	6.182	70	40	KKIB	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC[C@@H]1C[C@@H]2C=C[C@@H]1C2	217586009	FAHOFSAGQIFZJZ-HGUBOCDQSA-N	603.760	5.018	70	40	KKIB	
CCS/C(=N\C(=O)c1ccc(C)cc1)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	102584347	CRSNKINZCHDEDS-DTTHWBISSA-N	585.709	7.336	70	40	KKIB	
O=C(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)S(=O)(=O)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150357272	JLDKRJKCVRESPQ-YVZJFKFKSA-N	678.138	5.887	70	40	KKIB	
CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	97972661	NTQJCLLWLHKJLU-LJQANCHMSA-N	519.466	6.241	70	40	KKIB	
CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204917	SMPPPRHWBUFDHD-LPZNGCKNSA-N	525.774	7.112	70	40	KKIB	
CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@]5(C)OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217205142	HUHAAEUCEKEPLC-BOIAMGACSA-N	525.774	7.112	70	40	KKIB	
O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1CCCN1C(=O)CS[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	159438023	SDCGVFASUZVVSZ-YDAXCOIMSA-N	751.765	8.937	70	40	KKIB	
O=S(=O)(C(N=C=NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1)=C(Cl)Cl)c1ccccc1	102431509	GDFCTYBRGXDHSW-UHFFFAOYSA-N	512.223	5.317	70	40	KKIB	
[N-]=[N+]=NCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	214947375	NOHZZMMQTNBKSR-LJAQVGFWSA-N	807.770	6.248	70	40	KKIB	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)C=P(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	245237673	PYTCAENODXRHIH-HMIGMHTBSA-N	688.977	11.024	70	40	KKIB	
CCOC(=O)c1ccc([C@H](C)n2nc(-c3cc(Cl)cc(Cl)c3)cc2OS(=O)(=O)C(F)(F)F)cc1	100454853	AXQYETYTUKRFPY-LBPRGKRZSA-N	537.343	5.871	70	40	KKIB	
Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(COc2ccc(CNC(=O)Nc3cccc(S(=O)(=O)F)c3)cc2Cl)n1	150380731	YNUMBMKDTRGSQX-UHFFFAOYSA-N	625.897	5.827	70	40	KKIB	
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	217204518	WURLGASLEZVNHV-NVWIAARPSA-N	539.757	6.591	70	40	KKIB	
CC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/C=C1/CC=C(/C=C/c2ccc(N(C(C)(C)[C@@H](O[SiH3])C(C)(C)C)C(C)(C)[C@@H](O[SiH3])C(C)(C)C)cc2)CC1	169811434	MYXYTOAZXFXINT-AYGNPNEMSA-N	737.150	8.010	70	40	KKIB	
CCCCCOc1ccccc1B(c1ccccc1OCCCCC)c1ccccc1OCCCCC	195815865	BDAYYYBXUFKFKI-UHFFFAOYSA-N	500.532	6.910	70	40	KKIB	
O=C(F)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)S(=O)(=O)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169806381	JLDKRJKCVRESPQ-JJYYJPOSSA-N	678.138	5.887	70	40	KKIB	
O=C(C(C(=C1CCCCC1)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)F	95100315	KGCCPTBQTJBRFI-UHFFFAOYSA-N	634.494	8.378	70	40	KKIB	
O=C(C(Br)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2	102958795	CQKRGDXEVCIKLO-UHFFFAOYSA-N	517.447	6.291	70	40	KKIB	
CC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1	100040927	VZJISFDHJOINFJ-UHFFFAOYSA-N	542.597	6.470	70	40	KKIB	
CCCCCCCCCCCCCC[C@H](CCCCCCCCCCCC)C[Si](Cl)(Cl)Cl	199685251	ZKLMUSUAPQLNQB-NDEPHWFRSA-N	528.209	12.660	70	40	KKIB	
COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(Cl)cc2)CCC3)cc1S(=O)(=O)N1CCCCC1	159471389	HGHHCCKJTRBWCZ-GFMRDNFCSA-N	660.192	6.744	70	40	KKIB	
CC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	100080378	TZEGAVSWQUEHAQ-HSZRJFAPSA-N	505.439	5.851	70	40	KKIB	
Cc1ccc(C(C(=O)c2ccc(Cl)cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12	97983007	MKDUVGZXSSUHME-UHFFFAOYSA-N	555.057	8.199	70	40	KKIB	
CCn1cc(Br)c(C(=O)OC[C@]23CO[C@H](c4ccc(OC)cc4)[C@@H](C(C)=C[C@H]2C)[C@@H]3C)n1	217401526	XLECNXKQHXFGJN-UUWNAMFNSA-N	503.437	5.437	70	40	KKIB	biogenic
[N-]=[N+]=NCCOCCOCCOCCOCCC(=O)NCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	214947421	NOHZZMMQTNBKSR-GDLZYMKVSA-N	807.770	6.248	70	40	KKIB	
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	71788111	KLPGTAYCHANVFY-XMMPIXPASA-N	592.520	6.919	70	40	KKIB	in-vitro
O=C(COc1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)Cc1ccc[n+](Cc2ccc(Cl)cc2S(=O)(=O)F)c1	73351231	VPELOQLJNJSRNA-UHFFFAOYSA-N	608.926	6.249	70	40	KKIB	
CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CCC(C)C)CC[C@]5(C)[C@H]4CC[C@@]32C)O1	217205164	ZBSYSDJYMWIJFZ-YQHRNLIFSA-N	553.828	7.749	70	40	KKIB	
COc1cc(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)c1C	150339004	SNQWXODNGKSQLH-SANMLTNESA-N	774.765	6.412	70	40	KKIB	in-vitro
N#CC(C1=NC(=O)/C(=C2\C(O)=Nc3ccccc32)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	97983342	NAVBBZDVQNGKCW-BYYHNAKLSA-N	529.561	5.361	70	40	KKIB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(C(C)(C)C)cc2)CCC3)cc1	159439134	JHRVEPCSPKAIGQ-BXVZCJGGSA-N	681.833	8.186	70	40	KKIB	
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccc(C(C)(C)C)cc5[C@H](c5ccc(C(C)(C)C)cc54)[C@H]3C2=O)cc1	217710606	QKLWJJXGEBEIJL-VZNYXHRGSA-N	521.657	6.604	70	40	KKIB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)NC[C@@H]3C[C@@H]4C=C[C@@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2	217589610	SPDNDSIWUKVGAP-YMQCYCJSSA-N	603.760	5.018	70	40	KKIB	
Cc1ccc(N[C@H](NC(=O)C(C#N)=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(Cl)(Cl)Cl)cc1	97961194	UEKLESYZCSKXFY-GDLZYMKVSA-N	580.883	5.910	70	40	KKIB	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)Cl	100308704	VLKLEFFQEQEWJT-UHFFFAOYSA-N	521.336	11.498	70	40	KKIB	
O=S(=O)(F)c1cccc(S(=O)(=O)N(Cc2cc3ccc(Br)cc3[nH]2)c2ccc3ccnc(O)c3c2)c1	1535645111	SXQJZEDFVSCOHU-UHFFFAOYSA-N	590.452	5.238	70	40	KKIB	
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=S)CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1	82195591	VFLIHDCDLMSQQU-UHFFFAOYSA-N	678.774	6.867	70	40	KKIB	
N#CC(/C=N/N=C/C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	195797484	SYLGWZXRWURIRW-NCOOAAOESA-N	654.694	6.423	70	40	KKIB	
C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	95704746	NIKIALUOHDUXSY-UHFFFAOYSA-N	537.603	6.734	70	40	KKIB	
CC(=O)N1c2ccccc2CCc2ccc(NC(=O)[C@@]34C[C@H]5C[C@@H](C3)C[C@](c3ccc(C)cc3)(C5)C4)cc21	217480185	BWKWGNRNRLKSEI-NVVPHXSGSA-N	504.674	7.255	70	40	KKIB	
CCCCCCCCCCCCCCCC[C@H](C[Si](Cl)(Cl)Cl)[Si](Cl)(Cl)Cl	216676874	BQCYJUBKNUSDBT-GOSISDBHSA-N	521.376	10.539	70	40	KKIB	
CCn1cc(Br)c(C(=O)OC[C@]23CO[C@@H](c4ccc(OC)cc4)[C@@H](C(C)=C[C@H]2C)[C@@H]3C)n1	217401448	XLECNXKQHXFGJN-YCRCBUAZSA-N	503.437	5.437	70	40	KKIB	
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)CC2	150339046	WMUBZSPLEATQKR-GDLZYMKVSA-N	828.857	7.507	70	40	KKIB	
O=C(C(c1nc2ccccc2[nH]1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1	97983436	BZSYOQMVYBPYBS-UHFFFAOYSA-N	541.547	5.869	70	40	KKIB	
Cc1ccc(/N=N\c2ccc(C(C(=O)c3ccccc3)=P(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1	102947228	QOGJXOMDFYMCSC-NSJNLYRLSA-N	574.664	8.808	70	40	KKIB	
O=C(C(C(=C1CCCC1)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)F	68568557	MENJMICVAVCRFA-UHFFFAOYSA-N	570.460	7.353	70	40	KKIB	
O=S(=O)(OCC(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	103624171	CBGPWBSMMWTPRM-UHFFFAOYSA-N	564.160	5.565	70	40	KKIB	
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)COc4c(C)cc(Br)cc4Br)cc3)CC2)c1	159711359	AUJMFTXESVKYGH-UHFFFAOYSA-N	647.364	5.517	70	40	KKIB	
CCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204911	SMPPPRHWBUFDHD-OVTFPEPISA-N	525.774	7.112	70	40	KKIB	
FC(F)(F)C(F)(CCO[Si](Cl)(OCCC(F)(C(F)(F)F)C(F)(F)F)OCCC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F	1083812483	IGRCGZOOOBQZOY-UHFFFAOYSA-N	702.755	8.380	70	40	KKIB	
Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217439183	ZLOHVMWPVZSCIQ-DEIHTGSNSA-N	543.711	6.234	70	40	KKIB	
COc1ccc(CCNC(=O)c2ccccc2NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc4c(c2)OCO4)CC3)cc1	159456842	NILRGTQVRKYOST-QOMWVZHYSA-N	655.707	6.227	70	40	KKIB	
O=C(C(C(=C1CCCC1)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F	68568552	YRUJRFXBYTXHRJ-UHFFFAOYSA-N	520.453	6.717	70	40	KKIB	
FC(F)(F)[C@@H](Br)CO[Si](Cl)(OC[C@H](Br)C(F)(F)F)OC[C@@H](Br)C(F)(F)F	1083812915	MWRQUJJIVKPXBX-HCWXCVPCSA-N	639.401	5.688	70	40	KKIB	
O=C(C([C@@]1(O)OC(c2ccccc2)=CC1=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1	95681951	UBAONGQEWDQMJB-BHVANESWSA-N	589.027	6.018	70	40	KKIB	
COC1=CC=CC(=Pc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1=C1C(OC)=CC=CC1=Pc1cc(C(C)(C)C)cc(C(C)(C)C)c1	2332241351	JCXDHHIJVKPDHQ-UHFFFAOYSA-N	652.840	10.561	70	40	KKIB	
O=S(=O)(Oc1cccc(-c2cccc(OS(=O)(=O)C(F)(F)F)c2Cl)c1Cl)C(F)(F)F	2362801559	URTJUZJVIUIREM-UHFFFAOYSA-N	519.224	5.117	70	40	KKIB	
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[Si](C)(C)Cl	195751420	QAADEYIJKBTPIG-UHFFFAOYSA-N	515.427	13.373	70	40	KKIB	
CC(C)c1ccc(/C=C2/SC(C(C#N)=P(c3ccccc3)(c3ccccc3)c3ccccc3)=NC2=O)cc1	97983248	SGTBSLDCUXVOOK-DFKUXCBWSA-N	530.633	6.513	70	40	KKIB	
COc1ccc(OC)c(/C=C2/SC(C(C#N)=P(c3ccccc3)(c3ccccc3)c3ccccc3)=NC2=O)c1	97983341	AEVRYZLNQVYTAZ-MWAVMZGNSA-N	548.604	5.407	70	40	KKIB	
CCCCSC1=NC(c2ccc(C)cc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	102584373	FYUSMCHIKZONEK-UHFFFAOYSA-N	534.665	6.380	70	40	KKIB	
CCCCSC1=NC(c2ccccc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	198045178	VHGOCGSWNJMKDI-UHFFFAOYSA-N	520.638	6.072	70	40	KKIB	
O=C(COc1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)Cc1ccc[n+](Cc2ccc(S(=O)(=O)F)cc2)c1	104170792	UVKXMBMDHSLDDZ-UHFFFAOYSA-N	574.481	5.595	70	40	KKIB	
N#CC(C1=NC(=O)/C(=C/c2ccc(Cl)cc2)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	102964120	YWIZDBWGFNCJRW-RRAHZORUSA-N	522.997	6.043	70	40	KKIB	
CC(C)CCCCCc1ccc(OCCOc2ccc(C(=O)Nc3ccc(S(=O)(=O)F)cc3[N+](=O)[O-])cc2)cc1	104136473	UOKNBZBUJUWALD-UHFFFAOYSA-N	572.655	6.722	70	40	KKIB	
CC(C)(C)Oc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1	100079192	ADOSTZDWXCEVJP-RUZDIDTESA-N	625.590	7.615	70	40	KKIB	
O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl	159421108	BHDORHCXWLVRKE-FGCKSGTJSA-N	680.226	7.067	70	40	KKIB	
COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1	159472075	YBPJIOVAMAGKFM-FLFQWRMESA-N	692.237	8.762	70	40	KKIB	
CC(C)(C)OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	71788103	DWYWJUBBXKYAMY-LJQANCHMSA-N	577.502	5.927	70	40	KKIB	in-vitro
F[C@@H](C(F)(F)F)C(F)(F)CO[Si](Cl)(OCC(F)(F)[C@@H](F)C(F)(F)F)OCC(F)(F)[C@@H](F)C(F)(F)F	169806549	TXRNOBUVAJDJLC-HSUXUTPPSA-N	606.704	6.318	70	40	KKIB	
CCCCCCCC(C(=O)c1c[nH]c2ccccc12)=P(c1ccccc1)(c1ccccc1)c1ccccc1	108448743	WSROGGAIRQWTBU-UHFFFAOYSA-N	517.653	7.878	70	40	KKIB	
COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)cc1OC	159467007	FFCZWGMCCKHMOG-HFTWOUSFSA-N	655.751	7.163	70	40	KKIB	
CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204876	HKNKTMWWABAVSP-JNHOUEFESA-N	553.828	7.893	70	40	KKIB	
COc1cc(C(=O)NN2C(=O)c3cc(I)ccc3N[C@@H]2c2ccccc2OCc2ccccc2)cc(OC)c1OC	159363371	BJDRJCLLXYWCSQ-LJAQVGFWSA-N	665.484	5.808	70	40	KKIB	
COc1ccc(NC(=O)c2ccccc2NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(Cl)cc2)CCC3)cc1	159471236	BRPGZJLNHWHQEQ-FLFQWRMESA-N	632.116	7.822	70	40	KKIB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NC[C@@H]3C[C@@H]4C=C[C@@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2	217587933	KYRKAJHAHXZULZ-HCVYWHBOSA-N	603.760	5.164	70	40	KKIB	
F[C@H](C(F)(F)F)C(F)(F)CO[Si](Cl)(OCC(F)(F)[C@@H](F)C(F)(F)F)OCC(F)(F)[C@@H](F)C(F)(F)F	169806551	TXRNOBUVAJDJLC-PBXRRBTRSA-N	606.704	6.318	70	40	KKIB	
CC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/C=C1/CC=C(/C=C/c2ccc(N(C(C)(C)[C@H](O[SiH3])C(C)(C)C)C(C)(C)[C@H](O[SiH3])C(C)(C)C)cc2)CC1	169811436	MYXYTOAZXFXINT-VUEKULQESA-N	737.150	8.010	70	40	KKIB	
F[C@H](C(F)(F)F)C(F)(F)CO[Si](Cl)(OCC(F)(F)[C@H](F)C(F)(F)F)OCC(F)(F)[C@@H](F)C(F)(F)F	169806553	TXRNOBUVAJDJLC-HCWXCVPCSA-N	606.704	6.318	70	40	KKIB	
O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O	159473042	VMOYVELNQSWSRY-FSJBWODESA-N	662.983	6.978	70	40	KKIB	
FC(F)(F)C(F)(F)C(F)(F)CO[Si](Cl)(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F	169806588	XARNYZYNECWSDC-UHFFFAOYSA-N	660.674	7.209	70	40	KKIB	
CCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCC)C[Si](Cl)(Cl)Cl	199685242	ZKLMUSUAPQLNQB-MUUNZHRXSA-N	528.209	12.660	70	40	KKIB	
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	217204563	MYAHWDSLERLMNA-XMEIEQEVSA-N	525.774	7.112	70	40	KKIB	
Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)Nc3ccc(S(=O)(=O)F)cc3)cc2)n1	104101359	XCINTQJCVUZKMZ-UHFFFAOYSA-N	589.480	5.380	70	40	KKIB	
COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5ccc(Cl)cc5Cl)C(=O)[C@@H]42)[C@H]3c2ccc(OC)cc2)cc1	161171808	NHZJHYFLFQCDLN-XLTRWODRSA-N	673.557	6.127	70	40	KKIB	
COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(C(C)(C)C)cc2)CCC3)cc1S(=O)(=O)N1CCCCC1	159439310	MMTLDBVOZGJXQM-VYIQYICTSA-N	681.855	7.388	70	40	KKIB	
N#CC(C1=NC(=O)/C(=C2\C(O)=Nc3c(Cl)cc(Cl)cc32)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	97983340	GQDUGCSCYFIGBO-BYCLXTJYSA-N	598.451	6.668	70	40	KKIB	
C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1	104044383	ZVKYYXBOPLXIET-UHFFFAOYSA-N	538.611	6.467	70	40	KKIB	
CC1=NC(=O)C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(SCC(=O)c2ccccc2)=N1	334157685	AHECLCPNXQLREV-UHFFFAOYSA-N	520.594	5.126	70	40	KKIB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC[C@@H](c5ccc(F)cc5)[C@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C=C12	217456879	JIVVYSVNBXXPDE-QQNYZSODSA-N	561.694	6.353	70	40	KKIB	biogenic
CC[C@@]12C(=O)[C@](CC)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12	217584967	QUOFPDGSFBKQJG-FBRPBUCPSA-N	540.457	6.555	70	40	KKIB	
COC(=O)C(C(=O)N[C@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	98047021	GYZXGAGXLFNOLI-PMERELPUSA-N	613.909	5.559	70	40	KKIB	
COC(=O)c1ccc(C(C(=O)c2ccco2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	97983008	YLKJGHORFSZHND-UHFFFAOYSA-N	504.522	5.464	70	40	KKIB	
O=C(OCCCCCCCCCCC[Si](Cl)(Cl)Cl)c1ccccc1C(=O)c1ccccc1	198065963	ABLQSUKVIYEYLC-UHFFFAOYSA-N	513.965	8.241	70	40	KKIB	
CSC1=NC(c2ccc(Cl)cc2Cl)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	334157164	UISQCNGJMKKCNQ-UHFFFAOYSA-N	547.447	6.208	70	40	KKIB	
Cc1ccc(S(=O)(=O)/N=C(\C(c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)N(C)C(=S)NC(C)(C)C)cc1	95100204	PHHIAYCFCSCXGJ-SWNXMFJWSA-N	677.876	6.902	70	40	KKIB	
CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C(C(=O)c5cccc([N+](=O)[O-])c5)=P(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	195528621	CXWZLTNEACEWQT-SGGUQJEVSA-N	838.082	11.897	70	40	KKIB	
N#CC(C1=NC(=O)/C(=C/c2ccccc2OC(F)F)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	102945815	PVPNBFYFQMJUJR-RRAHZORUSA-N	554.558	5.991	70	40	KKIB	
CCOC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(OC)c(OC)c2)CCC3)sc(C)c1-c1ccc(C)cc1	159466538	JTFJZSQIDYDNCM-OOAXWGSJSA-N	690.818	8.446	70	40	KKIB	
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)cc1)CCC2	159471939	WOHSCVPBOFPVBE-QLYXXIJNSA-N	651.760	6.550	70	40	KKIB	
CC(=O)NCSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	101402209	LTWRDSKMJYQOLL-LJQANCHMSA-N	580.531	5.022	70	40	KKIB	
CCCSC1=NC(c2ccccc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	102937868	UWJHHWPAKUSFCR-UHFFFAOYSA-N	506.611	5.682	70	40	KKIB	
COc1cccc(/C=C2\SC(C(C#N)=P(c3ccccc3)(c3ccccc3)c3ccccc3)=NC2=O)c1OC	102945818	DZANOTUILGKDAR-ANYBSYGZSA-N	548.604	5.407	70	40	KKIB	
O=C(Oc1c(F)c(F)c(F)c(F)c1F)[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	100054301	CQBLOHXKGUNWRV-GOSISDBHSA-N	503.423	5.701	70	40	KKIB	
FC(F)(Br)C(F)(F)CCO[Si](Cl)(OCCC(F)(F)C(F)(F)Br)OCCC(F)(F)C(F)(F)Br	169806604	GOQHNSXKWCBXHM-UHFFFAOYSA-N	735.452	7.750	70	40	KKIB	
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(C(C)(C)C)cc2)CCC3)c1	159439731	JHYBTQAJDVEXIC-QYQHSDTDSA-N	653.845	7.544	70	40	KKIB	
CC(C)(C)OC(=O)NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	103640949	MILLMXCUHPJKIF-OAQYLSRUSA-N	620.571	6.500	70	40	KKIB	
S=C1N=C(c2ccc(Cl)cc2Cl)n2c(nc3ccccc32)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	104753082	REBBFJCMXPOUBG-UHFFFAOYSA-N	606.518	7.494	70	40	KKIB	
CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	97972654	FYZSBHSHLNJGPS-RKNYENMMSA-N	519.466	6.241	70	40	KKIB	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](OC(=O)C=P(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]12C	253617633	PYTCAENODXRHIH-RVYCHVMJSA-N	688.977	11.024	70	40	KKIB	
O=C(NC[C@H]1CC[C@H](C(=O)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1)OCc1ccccc1	217477242	JSVVVFVSTMDBEL-UHGJSFDGSA-N	527.573	5.804	70	40	KKIB	
O=C(C(c1ccccn1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1	104187813	NFRRVBGQUKMUBQ-UHFFFAOYSA-N	502.510	5.387	70	40	KKIB	
FC(F)(F)C(F)(F)CCCO[Si](Cl)(OCCCC(F)(F)C(F)(F)F)OCCCC(F)(F)C(F)(F)F	169806547	AOLYPHBZUGLGIF-UHFFFAOYSA-N	594.815	7.644	70	40	KKIB	
O=C(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)S(=O)(=O)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169806379	JLDKRJKCVRESPQ-HZLVTQRSSA-N	678.138	5.887	70	40	KKIB	
CCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204870	HKNKTMWWABAVSP-ONVQTKSUSA-N	553.828	7.893	70	40	KKIB	
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)[Si](Cl)(Cl)Cl	196793920	QRPMCZNLJXJVSG-UHFFFAOYSA-N	653.513	8.461	70	40	KKIB	
Cc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(C(C)(C)C)cc2)CCC3)cc1S(=O)(=O)N1CCCCC1	159438815	MOBUHZIZVVWCOA-NFFVHWSESA-N	665.856	7.688	70	40	KKIB	
COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)CN2N=N[C@@H]4C(=O)N(c5cccc(Br)c5)C(=O)[C@@H]42)[C@H]3c2ccc(OC)cc2)cc1	161092348	DBDDDYUGDPIJEE-MJDLCKQCSA-N	683.563	5.583	70	40	KKIB	
O=C(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)S(=O)(=O)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	150357263	JLDKRJKCVRESPQ-PZGQECOJSA-N	678.138	5.887	70	40	KKIB	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)C(C(=O)c5cccc([N+](=O)[O-])c5)=P(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	195528622	CXWZLTNEACEWQT-IYTCXKMMSA-N	838.082	11.897	70	40	KKIB	
O=C(C(C(=O)[C@H]1Cc2ccccc2C(=O)O1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	101239362	QBGMRXBJZAFGEC-JGCGQSQUSA-N	554.582	5.387	70	40	KKIB	
CC(C)OP(=O)(OC(C)C)C(/N=N/c1ccc([N+](=O)[O-])cc1)=P(C1=COCC1)(c1ccccc1)c1ccccc1	102364506	AIDLKHBAJLAPAI-NVQSTNCTSA-N	581.546	7.739	70	40	KKIB	
O=C(/N=C(\SCc1ccccc1)C(c1nc2ccccc2[nH]1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1Cl	97966388	WOPLMHLKWLXXJO-CUYMMVOQSA-N	714.658	9.557	70	40	KKIB	
FC(F)(CC[Si](Cl)(Cl)Cl)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	199877460	WMEJHNRIPAHOJD-UHFFFAOYSA-N	725.054	10.160	70	40	KKIB	
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	217204584	MYAHWDSLERLMNA-MXRINUTQSA-N	525.774	7.112	70	40	KKIB	
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN[C@]13C[C@H]4C[C@H](C[C@](C)(C4)C1)C3)c1ccccc1S2	217421870	VDZHJFQXCMBCJI-PMDCHVPISA-N	505.684	6.723	70	40	KKIB	
N#CC(C1=NC(=O)/C(=C2\C(O)=Nc3ccc(Br)cc32)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	97983338	CMTRNTNUJGUWMQ-BYYHNAKLSA-N	608.457	6.124	70	40	KKIB	
C[C@@H]1[C@H]2C[C@@H]3[C@]45C=[N+](CCOC(=O)c6ccccc6)C[C@](C)(CCC4)[C@H]5C[C@H](OC(=O)c4ccccc4)[C@@]3(C2)[C@H]1O	217381763	ZGJNBFONRAJFJM-MYXJGXAESA-N	556.723	5.386	70	40	KKIB	
O=C(C(c1ccc2c(c1)C(=O)c1ccccc1C2=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1	11027084	XMPZXKFRINJNQQ-UHFFFAOYSA-N	621.072	7.513	70	40	KKIB	
Cc1ccc(/N=N/c2ccc(C(C(=O)c3ccccc3)=P(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1	102947229	QOGJXOMDFYMCSC-CDJCAARLSA-N	574.664	8.808	70	40	KKIB	
O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccc(I)cc1)C(F)(F)F	100040775	SEAIRTCLAGUUHK-UHFFFAOYSA-N	538.350	6.354	70	40	KKIB	
CCOC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(C(C)(C)C)cc2)CCC3)sc(C)c1-c1ccc(C)cc1	159439880	OOHSWJZKXNOEGE-FAJYDZGRSA-N	686.874	9.727	70	40	KKIB	
COC(=O)C(C(=O)N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	195529545	KVSOGVOHRJLHSH-GDLZYMKVSA-N	634.327	5.904	70	40	KKIB	
CC(=O)NC(SC1=NC(c2ccccc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1)=C(Cl)Cl	97984557	XOJROGOTJHROQS-UHFFFAOYSA-N	616.510	6.012	70	40	KKIB	
CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204954	YFGANXMQRMGLNK-VAFSZLLQSA-N	511.747	6.722	70	40	KKIB	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OP(=O)(O[C@@H]1C[C@@H]3CC[C@]1(C)C3(C)C)[C@@H](NCc1ccccc1)c1ccccc1)C2	217464112	BATYDYQRHLJKAS-AABRNHPCSA-N	549.736	9.131	70	40	KKIB	
Cc1ccc(C2=Cc3c([n+](=O)c4ccccc4n3O)C(=P(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1C	334157831	CPDPHVAEZNJAAU-UHFFFAOYSA-N	593.643	6.048	70	40	KKIB	
CCOC(=O)C(/N=N\c1ccc(Cl)cc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	100207456	RYOMBVGOMRVGCN-MVJHLKBCSA-N	521.384	6.764	70	40	KKIB	
C[C@@H]1[C@H]2C[C@@H]3[C@]45C=[N+](CCOC(=O)c6ccccc6)C[C@](C)(CCC4)[C@@H]5C[C@H](OC(=O)c4ccccc4)[C@@]3(C2)[C@H]1O	217381839	ZGJNBFONRAJFJM-GPQFVGOSSA-N	556.723	5.386	70	40	KKIB	
Cc1ccc(C(C(=O)c2ccc([N+](=O)[O-])cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc12	97983005	SHJKIGLYPHWMLL-UHFFFAOYSA-N	565.609	7.454	70	40	KKIB	
FC(F)(Br)C(F)(F)CCCO[Si](Cl)(OCCCC(F)(F)C(F)(F)Br)OCCCC(F)(F)C(F)(F)Br	1083812854	HVXJMLPQDBVJIR-UHFFFAOYSA-N	777.533	8.920	70	40	KKIB	
COc1cccc(/C=C2/SC(C(C#N)=P(c3ccccc3)(c3ccccc3)c3ccccc3)=NC2=O)c1OC	97983337	DZANOTUILGKDAR-XHLNEMQHSA-N	548.604	5.407	70	40	KKIB	
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	217204578	MYAHWDSLERLMNA-AGKQGLROSA-N	525.774	7.112	70	40	KKIB	
CCOC(=O)C(P(=O)(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	98008918	CVLGYQNVIPJRAM-UHFFFAOYSA-N	548.559	5.688	70	40	KKIB	
COC(=O)C(C(=O)N[C@@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	98047020	GYZXGAGXLFNOLI-SSEXGKCCSA-N	613.909	5.559	70	40	KKIB	
O=C1N=C(c2ccccc2)N=C(SC(NC(=O)c2ccccc2)=C(Cl)Cl)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	198045170	NVTIRKMUIGXDOK-UHFFFAOYSA-N	678.581	7.306	70	40	KKIB	
Cc1cc(C)c(B(c2ccc(-c3ccc(-c4ccc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)s4)s3)s2)c2c(C)cc(C)cc2C)c(C)c1	196714239	GJCAFUMBFAMMBI-UHFFFAOYSA-N	744.753	9.939	70	40	KKIB	
CC(C)=C(C(C(=O)C(F)(F)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F	195752885	ILHSDNSKBVJICM-UHFFFAOYSA-N	694.443	8.724	70	40	KKIB	
CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)C=P(c5ccccc5)(c5ccccc5)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@]12C	245237672	PYTCAENODXRHIH-BOUHPXMFSA-N	688.977	11.024	70	40	KKIB	
FC(F)(F)C(F)(F)C(F)(F)CCO[Si](Cl)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)F	1565683406	WYUQVKQTYXEQFS-UHFFFAOYSA-N	702.755	8.380	70	40	KKIB	
Cc1ccc(C(=O)NC(=S)C(C(=O)c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	101886718	SKDDTBMXJCBSRK-UHFFFAOYSA-N	557.655	6.102	70	40	KKIB	
O=C(C(Cc1ccc([N+](=O)[O-])cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1	97983078	WDKKLBFIUNXXIS-UHFFFAOYSA-N	549.994	6.840	70	40	KKIB	
CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204891	HKNKTMWWABAVSP-YQHRNLIFSA-N	553.828	7.893	70	40	KKIB	
CCOc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)NCCN3C(=O)S/C(=C/c4ccc(C(C)(C)C)cc4)C3=O)cc2OC)cc1	159425931	MCZCGZBHSNERQD-NDZAJKAJSA-N	689.787	5.418	70	40	KKIB	
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cc(Br)ccc2oc1=O	100675846	MDFRTRSVAWNVQU-UHFFFAOYSA-N	527.354	5.535	70	40	KKIB	
CSC(=NC(=O)c1ccc(C)cc1)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	334159329	VXWFLSGQPFAJEW-UHFFFAOYSA-N	571.682	6.946	70	40	KKIB	
COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(C)cc2)CCC3)cc1S(=O)(=O)N1CCOCC1	159475224	OGDSCAYDIMLYGJ-QQTULTPQSA-N	641.746	5.245	70	40	KKIB	
COc1ccc(C(c2c(O)[nH]c(=S)n(-c3ccc(F)cc3)c2=O)c2c(O)[nH]c(=S)n(-c3ccc(F)cc3)c2=O)cc1CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217387634	PMOMALPRIKMOBQ-JTHBVZDNSA-N	796.878	5.763	70	40	KKIB	
C[C@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	100096146	BHUUPIXJXWQAMT-SXBQZSJRSA-N	563.519	6.398	70	40	KKIB	
CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](O)[C@H](OC(=O)CNC(=O)OCc2ccccc2)[C@@H]1OC(=O)CNC(=O)OCc1ccccc1	161064653	FIHOUSMGUMMLBU-CINMTUGUSA-N	818.876	5.404	70	40	KKIB	
CCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	98045053	PPORTZOERPWAMY-LJQANCHMSA-N	519.466	6.385	70	40	KKIB	
CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	100156267	FYZSBHSHLNJGPS-OZAJXLCCSA-N	519.466	6.241	70	40	KKIB	
CCOC(=O)C(C(=O)/N=C(\c1ccccc1)C(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1	102945887	ZYMXRZAPXCPPMD-JSLDZMDGSA-N	535.624	5.778	70	40	KKIB	
C[Si](Cl)(Cl)CCc1c(CC[Si](C)(Cl)Cl)c(CC[Si](C)(Cl)Cl)c(CC[Si](C)(Cl)Cl)c(CC[Si](C)(Cl)Cl)c1CC[Si](C)(Cl)Cl	196008562	ZRACHDWEPBOVAJ-UHFFFAOYSA-N	924.552	14.239	70	40	KKIB	
C[C@H](NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)[C@H]1C[C@@H]2CC[C@H]1C2	217554374	QBPYGYQMAALKQO-LQKXBSAESA-N	507.354	5.732	70	40	KKIB	
COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1	159471747	YWVXFUQNFFIICE-DAFNUICNSA-N	655.773	6.099	70	40	KKIB	
O=C(N[C@@H](CSCc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCc1ccccc1	104099522	YMXIARGIXYAYGM-INIZCTEOSA-N	511.468	5.516	70	40	KKIB	
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-c1ccccc1C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1	95548594	HMLIJGSRQAHTFN-UHFFFAOYSA-N	758.838	9.312	70	40	KKIB	
CC(C)(C)c1cnnn1-c1ccc(C(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	97983521	PHERYBGTENMFFP-UHFFFAOYSA-N	503.586	5.544	70	40	KKIB	
CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC(CC[C@H](C)CNC(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204932	YFGANXMQRMGLNK-QSHPZCFZSA-N	511.747	6.722	70	40	KKIB	
N#CC(C1=NC(=O)/C(=C/c2ccccc2F)S1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	104051951	YWVIUGPTVNVKPW-RRAHZORUSA-N	506.542	5.529	70	40	KKIB	
O=C(CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)NC(c1ccccc1)(c1ccccc1)c1ccccc1	150341755	OLYKAAWLZTVISS-PGUFJCEWSA-N	776.758	9.083	70	40	KKIB	
CCOC(=O)Nc1ccc2c(COC(=O)c3c4c(nc5ccccc35)/C(=C\c3cc(OC)c(OC)c(OC)c3)CCC4)cc(=O)oc2c1	159444252	QXDSLHWESPMTOT-JCMHNJIXSA-N	650.684	7.169	70	40	KKIB	
CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	100156263	FYZSBHSHLNJGPS-YEBMWUKDSA-N	519.466	6.241	70	40	KKIB	
CC(=O)NC[C@@H](C)CCC1=C(C)[C@@H]2[C@@]3(C)CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@@H]3C[C@@]2(C)O1	217204813	FNGCXICTITYERH-OLWOFFJGSA-N	511.747	6.722	70	40	KKIB	
CCOC(=O)C(/N=N/c1ccc(Cl)cc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	8383562	RYOMBVGOMRVGCN-QNEJGDQOSA-N	521.384	6.764	70	40	KKIB	
Cc1cc(C)c2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	217439102	ZLOHVMWPVZSCIQ-NPBSGPTKSA-N	543.711	6.234	70	40	KKIB	
O=S(=O)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)SSC(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)F	1565683398	WFONBBSFKILHTE-UHFFFAOYSA-N	662.314	5.742	70	40	KKIB	
O=C(F)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)S(=O)(=O)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	169806382	JLDKRJKCVRESPQ-NUNKFHFFSA-N	678.138	5.887	70	40	KKIB	
O=C(N[C@@H](Cc1cn(C(=O)OCC2c3ccccc3-c3ccccc32)cn1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)OCC1c2ccccc2-c2ccccc21	150372292	OYFHYUWRVSHCIH-XIFFEERXSA-N	765.691	8.431	70	40	KKIB	in-vitro
CS/C(=N\C(=O)c1ccc(Cl)cc1Cl)C(C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	195789568	VOJUZLQCKDFNDO-DIGXQUICSA-N	626.545	7.945	70	40	KKIB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1C1CCCCC1)[C@@H]1C3=C(c2ccccc2)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]12	217583162	YIBWZMSTAXQTMJ-WSZYRCAPSA-N	538.688	5.144	70	40	KKIB	
O=C(C(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	101239356	QBGMRXBJZAFGEC-YTTGMZPUSA-N	554.582	5.387	70	40	KKIB	
CS(C)(=O)=NP(=C(/N=N/c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)c1ccccc1	100685865	WOMSFEDSUCNOEF-QVIHXGFCSA-N	544.573	6.003	70	40	KKIB	
O=C1[C@H]2[C@H]3C=C[C@H](C4=C(c5ccccc5)C[C@H]5C(=O)N(C6CCCCC6)C(=O)[C@@H]5[C@@H]43)[C@H]2C(=O)N1C1CCCCC1	217583349	YIBWZMSTAXQTMJ-UOHLOHARSA-N	538.688	5.144	70	40	KKIB	
COc1cc2c(c(OC)c1OC)-c1ccc(N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)cc1[C@@H](NC(C)=O)CC2	217680812	XPWHJXPFXFLAOG-ULCKYHQRSA-N	520.670	5.268	70	40	KKIB	
CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC[C@@H]1C[C@H]2C=C[C@@H]1C2	217585941	FAHOFSAGQIFZJZ-RTAMUOQXSA-N	603.760	5.018	70	40	KKIB	
Cc1cc(C)c(B(c2ccc(-c3ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)s3)s2)c2c(C)cc(C)cc2C)c(C)c1	196714221	IWVQBZIXLQTALY-UHFFFAOYSA-N	662.626	8.210	70	40	KKIB	
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	150339136	SKUZYOYASRPHMO-MUUNZHRXSA-N	814.830	7.117	70	40	KKIB	
COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCCN(Cc3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)C2c2ccccc2)cc1	159436461	YSWDVACSZDZGGP-UHFFFAOYSA-N	686.860	8.816	70	40	KKIB	
O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CCC2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	159471065	JTICQHFWEFKGMF-PYCFMQQDSA-N	636.070	7.416	70	40	KKIB