smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(C1=CC=CC1=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl	104132570	CJZLYXLMOGUPCA-UHFFFAOYSA-N	471.751	5.588	70	40	JKIB	
COCCn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@H]32)c2ccccc21	217983713	CQKBSWPNKYDERR-BDLFVCEQSA-N	475.677	5.032	70	40	JKIB	
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1	101508731	AKCWJLFDGMGHEO-UHFFFAOYSA-N	484.535	5.902	70	40	JKIB	
O=S(=O)(F)c1cc(Cl)ccc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1	104128221	LSICBHRFVXLSPA-UHFFFAOYSA-N	470.933	5.225	70	40	JKIB	
CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	100130267	PDEFGIOLSNLEJT-UHFFFAOYSA-N	491.412	5.605	70	40	JKIB	
FC(F)(F)[C@@H]1CCCC[C@@H]1[SiH]([C@H]1CCCC[C@H]1C(F)(F)F)[C@@H]1CCCC[C@@H]1C(F)(F)F	263602682	MPSLVGCZRYPXKE-IYYNEKPFSA-N	482.547	8.582	70	40	JKIB	
FC(F)(F)c1cccc([Si](F)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)c1	195754442	ROGYKZIYZDJFCZ-UHFFFAOYSA-N	482.393	5.679	70	40	JKIB	
O=C(Nc1ccc(S(=O)(=O)F)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1	104169604	FHVVKFMPGCMIQV-NDENLUEZSA-N	460.870	5.086	70	40	JKIB	
C=CC[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)(C)c1ccccc1	104270329	ZXULPSXKLGXKNL-QXCFHYIPSA-N	462.530	5.123	70	40	JKIB	
O=S(=O)(F)c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1Cl	104169087	VXCBFEHSCASQKG-UHFFFAOYSA-N	470.933	5.225	70	40	JKIB	
O=S(=O)(F)c1cccc(Cl)c1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1	104170938	RHNMVJPDEYZQIV-UHFFFAOYSA-N	470.933	5.225	70	40	JKIB	
Cc1nc2n(c(=O)c1C)[C@H](CC(=O)Nc1ccccc1-c1csc(-c3ccccc3F)n1)CS2	218611007	OZNZFIUMLPMTNW-MRXNPFEDSA-N	492.601	5.465	70	40	JKIB	
Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)Nc1ccccc1-c1csc(-c2ccccc2F)n1	218610799	PKQYTQAJFCZUQT-HNNXBMFYSA-N	478.574	5.157	70	40	JKIB	
Cc1cc(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2c3c(c(=O)oc2c1)CCCC3	217350325	QIWPHXFAHGTRIV-HDICACEKSA-N	469.578	5.217	70	40	JKIB	
C[C@@H]1C[C@@H](C)CN(CCC(=O)O[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C1	217340864	UZYZRISMGTUDCJ-VWMFHEBOSA-N	457.699	5.878	70	40	JKIB	
CCOC(=O)C(/N=N/c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	104633239	KWLKEZNVCUWPGR-QVIHXGFCSA-N	452.494	5.457	70	40	JKIB	
CCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCC)[C@H](Cl)[SiH](C)C	200048515	ROGGTOFSFBCHBF-LOYHVIPDSA-N	487.373	11.638	70	40	JKIB	
O=C(/N=C(\C=P(c1ccccc1)(c1ccccc1)c1ccccc1)Nc1ccccc1)c1ccccc1	102579404	PIRIIOAZDNGESZ-UHFFFAOYSA-N	498.566	6.134	70	40	JKIB	
O=C1[C@H]2[C@@H](c3ccccc3)N3CN([C@H]2c2ccccc2)[C@@H](c2ccccc2)[C@H]1[C@@H]3c1ccccc1	217509279	RCVDZIWSDINDPY-WOVUZPOESA-N	456.589	6.355	70	40	JKIB	
C=CCCCCCCCCCOCCCCCCCCCCC[Si](Cl)(Cl)Cl	255188216	IZONMIUYDXYKER-UHFFFAOYSA-N	458.030	9.476	70	40	JKIB	
O=C(Nc1ccc(S(=O)(=O)F)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12	104169656	USZCXQVNLDESTE-JLPGSUDCSA-N	476.485	5.586	70	40	JKIB	
COCCn1cc(CCCC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@@H]45)[C@@H]32)c2ccccc21	217983786	CQKBSWPNKYDERR-WLZBTTNTSA-N	475.677	5.032	70	40	JKIB	
CCCCCCCCCCCCCC[C@H](CCCCCCCCCCCC)[C@@H](Cl)[SiH](C)C	200048609	ROGGTOFSFBCHBF-KYJUHHDHSA-N	487.373	11.638	70	40	JKIB	
CC(C)=C(C(C(=O)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F	68568547	RVCYDINNTQKROF-UHFFFAOYSA-N	494.415	6.183	70	40	JKIB	
c1ccc(/N=N\C(/N=N\c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	104162898	DHVXMKPIJSWPRE-ZMYSONEWSA-N	484.543	7.636	70	40	JKIB	
O=S(=O)(F)c1cc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1Cl	104137824	SYZOKIOKGZRGMR-UHFFFAOYSA-N	470.933	5.225	70	40	JKIB	
Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)Nc1ccccc1-c1csc(-c3ccccc3F)n1)CS2	218611080	OZNZFIUMLPMTNW-INIZCTEOSA-N	492.601	5.465	70	40	JKIB	
O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1	100539389	PYBORXJNAPMJTD-UHFFFAOYSA-N	498.228	5.516	70	40	JKIB	in-vitro
CCN(CC)P1(N(CC)CC)=C(c2ccc([N+](=O)[O-])cc2)C=Nc2c1c(C)nn2-c1ccccc1	15906537	IVQRSCFGUOYOFN-UHFFFAOYSA-N	492.564	5.182	70	40	JKIB	
O=C(C(Sc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	104152400	PQKFPGOROINZSC-UHFFFAOYSA-N	488.592	6.786	70	40	JKIB	
C[C@H]1C[C@@H](C)CN(CCC(=O)O[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)C1	217340788	UZYZRISMGTUDCJ-XRRUKHKJSA-N	457.699	5.878	70	40	JKIB	biogenic
FC(F)(F)[C@@H]1CCCC[C@@H]1[SiH]([C@@H]1CCCC[C@@H]1C(F)(F)F)[C@@H]1CCCC[C@@H]1C(F)(F)F	195766514	MPSLVGCZRYPXKE-MNWMBMHPSA-N	482.547	8.582	70	40	JKIB	
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1	101064657	AJLIJKVJANLXFF-UHFFFAOYSA-N	459.323	5.428	70	40	JKIB	
Cc1cccc(/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(S(=O)(=O)F)c(C)c2)c1	104169796	LESXNOJUTKAIEB-KGENOOAVSA-N	454.479	5.049	70	40	JKIB	
CC(C)(CO[Si](Cl)(OCC(C)(C)C(F)(F)F)OCC(C)(C)C(F)(F)F)C(F)(F)F	1083812479	HOYVMFKLEOWKQX-UHFFFAOYSA-N	486.875	6.476	70	40	JKIB	
C/C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)=N/N=C(c1ccccc1)c1ccccc1	102310783	CORRGNNIYMRXKD-NUDFZHEQSA-N	496.594	6.696	70	40	JKIB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]([C@@H](C)C5=NC[C@H](C)CC5)[C@@]4(C)CC[C@@H]32)C1	217205093	DQCWPGBLFVRMDS-KTTKXZKWSA-N	497.720	6.546	70	40	JKIB	
CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@H]2c2cccnc2)CC1	218103285	ZPPHPPJOQLPAMP-FLABLRJTSA-N	461.650	5.325	70	40	JKIB	
CC(C)[Si](C(C)C)(C(C)C)n1cc(Br)c2ccc(S(=O)(=O)Cl)cc21	224777165	CYHKQRZLNVANPX-UHFFFAOYSA-N	450.902	6.355	70	40	JKIB	
CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(S(=O)(=O)F)cc1	104140482	WDCZYUXOPPIAPS-UHFFFAOYSA-N	463.681	6.104	70	40	JKIB	
O=[N+]([O-])c1ccc(/C=C\C=C\C=C/C=C\c2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1	104239904	SHZNFIGKFGQLTO-VMFLRNLLSA-N	454.306	6.399	70	40	JKIB	
O=C(Nc1ccc(S(=O)(=O)F)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12	104169651	USZCXQVNLDESTE-LFVJCYFKSA-N	476.485	5.586	70	40	JKIB	
C[C@@H](CC[C@](C)(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	217204498	YTYFNWLHEUUCIW-HJKSSUAISA-N	450.707	7.250	70	40	JKIB	
COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@]12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2	217776687	OJAHSHKFJAWMCC-RMGCIQDKSA-N	465.775	5.280	70	40	JKIB	
Cc1c(OC(=O)[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)ccc2c3c(c(=O)oc12)CCCCC3	217520007	XEKKQGDNNLSPJA-KDURUIRLSA-N	483.605	5.607	70	40	JKIB	
CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5C[C@H](C)C[C@@H](C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C	217205346	LLKWFOGYGSHBRH-PEUMGCCGSA-N	497.764	6.680	70	40	JKIB	
CS/C(=N\C(=O)C(C)(C)C)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1	97946911	QNMBAAYVKIIVCV-GNVQSUKOSA-N	458.567	5.011	70	40	JKIB	
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2	217963149	PECAFILTICSZFF-DWAZAOQOSA-N	475.383	5.026	70	40	JKIB	
CCCCCCCCCCCCCC[C@H](CCCCCCCCCCCC)C[Si](C)(C)Cl	196076230	OEQJDNIOSMFXRO-PMERELPUSA-N	487.373	12.449	70	40	JKIB	
C=CC[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1	104270340	ZXULPSXKLGXKNL-NXWXRZEISA-N	462.530	5.123	70	40	JKIB	
FC(F)(F)[C@@H]1CCCC[C@@H]1[SiH]([C@H]1CCCC[C@@H]1C(F)(F)F)[C@@H]1CCCC[C@@H]1C(F)(F)F	263602681	MPSLVGCZRYPXKE-DQCCHFJMSA-N	482.547	8.582	70	40	JKIB	
S=C1OC(c2ccc(Cl)cc2)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1	100920305	FQHVJEYGBUJSOB-UHFFFAOYSA-N	471.949	5.568	70	40	JKIB	
CCC(C)(C)c1ccc(OC[C@@H](O)CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(C(C)(C)CC)c1	217438271	ITCUJNFERKWPKY-ZDXQCDESSA-N	480.693	5.083	70	40	JKIB	
CCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCC)C[Si](C)(C)Cl	196076220	OEQJDNIOSMFXRO-SSEXGKCCSA-N	487.373	12.449	70	40	JKIB	
Cc1cccc(/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(S(=O)(=O)F)c(C)c2)c1	104169800	LESXNOJUTKAIEB-STZFKDTASA-N	454.479	5.049	70	40	JKIB	
CCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)Cl	104255235	LXKJEBTVKDPLBK-UHFFFAOYSA-N	465.228	9.937	70	40	JKIB	
COc1ccc(/N=N\C(C(C)=O)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	106058551	XCAXBDLPTSQIBL-FLWNBWAVSA-N	452.494	5.492	70	40	JKIB	
CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2	217656792	DLVRZMCNJPGLGY-NFVGHHCFSA-N	463.347	5.156	70	40	JKIB	
CCCCSC1=NC(c2ccccc2)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1	103110827	MIQFHPYLYYERJA-UHFFFAOYSA-N	492.628	6.503	70	40	JKIB	
CC(C)(C)c1ccc(C2CCC3(CC2)Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2C3)cc1	68569607	XEFPWGQJLOIGEU-UHFFFAOYSA-N	466.565	6.655	70	40	JKIB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC([C@H]6C[C@@H](C)CN6C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204754	SUEGNJCEKLWPFO-PYCDZOIYSA-N	495.704	6.037	70	40	JKIB	
CCOP1(OCC)=CC(c2ccccc2)=C(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1	100036044	LHZRBPIZDQGREO-UHFFFAOYSA-N	460.470	6.646	70	40	JKIB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5OC([C@H]6C[C@H](C)CN6C(C)=O)=C(C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1	217204763	SUEGNJCEKLWPFO-FQMNELOKSA-N	495.704	6.037	70	40	JKIB	
O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1cccc2ccccc12)C(F)(F)F	100044388	VJBTYKFEWUVBFJ-UHFFFAOYSA-N	462.514	6.903	70	40	JKIB	
COc1c(Br)cc(CNc2ccc(Br)c(Cl)c2)cc1Br	218011868	NKDNBTCRWQMEDO-UHFFFAOYSA-N	484.413	6.248	70	40	JKIB	
O=[N+]([O-])c1ccc(/C=C\C=C/C=C\C=C/c2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1	104239894	SHZNFIGKFGQLTO-KZPCVFJPSA-N	454.306	6.399	70	40	JKIB	
CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(OS(=O)(=O)C(F)(F)F)=CCC3(C)C)cc1	72399727	RKJFWYTUBCPBEP-UHFFFAOYSA-N	478.488	5.152	70	40	JKIB	in-vitro
O=S(=O)(F)c1ccc(Cl)cc1C[PH](c1ccccc1)(c1ccccc1)c1ccccc1	104170917	MXEJYCDRGRRHQJ-UHFFFAOYSA-N	470.933	5.225	70	40	JKIB	
CCC(C)(C)c1ccc(OC[C@H](O)CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(C(C)(C)CC)c1	217438197	ITCUJNFERKWPKY-WMTXJRDZSA-N	480.693	5.083	70	40	JKIB	
COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2C(F)(F)F)c1S(=O)(=O)Cl	97945799	JIQNNUTXPRIPBT-UHFFFAOYSA-N	452.781	5.167	70	40	JKIB	
FC(F)(F)[C@@H]1CCCC[C@@H]1[SiH]([C@@H]1CCCC[C@H]1C(F)(F)F)[C@@H]1CCCC[C@@H]1C(F)(F)F	263602680	MPSLVGCZRYPXKE-CKAFQOGMSA-N	482.547	8.582	70	40	JKIB	
Cc1cc(OC(=O)[C@H]2CC[C@H](CNC(=O)OCc3ccccc3)CC2)c2c3c(c(=O)oc2c1)CCC3	218016067	JESYZJDSKXLIDN-TYKWCNGQSA-N	489.568	5.228	70	40	JKIB	
CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@](C)(C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O1	217204741	JVOPMXCHSMZBAS-IBKYTZEJSA-N	469.710	6.152	70	40	JKIB	
Fc1c(F)c(F)c(OCCCCCCCCCCC[Si](Cl)(Cl)Cl)c(F)c1F	627274946	QFNGNVCNRREHGG-UHFFFAOYSA-N	471.797	7.927	70	40	JKIB	
O=C(C=P(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccccc1	101508735	DCFNEWDNKIXCRY-UHFFFAOYSA-N	483.762	6.626	70	40	JKIB	
CC(=O)[C@H]1[C@@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5C[C@@H](C)C[C@@H](C)C5)CC[C@]4(C)[C@H]3CC[C@@]21C	217205338	LLKWFOGYGSHBRH-IBJRAOAQSA-N	497.764	6.680	70	40	JKIB	
CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)CC1	217477435	WFOFORPOTPCAOD-IZAXUBKRSA-N	493.556	5.402	70	40	JKIB	
c1ccc(/N=N/C(c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	103680435	VTAJXEQKLGDMRL-ULIFNZDWSA-N	456.529	6.943	70	40	JKIB	
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](O)CC[C@@]54C)[C@@H]3C[C@@]2(C)O1	217204729	JVOPMXCHSMZBAS-ZZTWYXJSSA-N	469.710	6.152	70	40	JKIB	
O=C1[C@H]2[C@@H](c3ccccc3)N3CN([C@H](c4ccccc4)[C@H]1[C@@H]3c1ccccc1)[C@H]2c1ccccc1	217509192	RCVDZIWSDINDPY-RXRCGNDWSA-N	456.589	6.355	70	40	JKIB	
CCC[B-]1(CCC)N(C2CCCCC2)C(NC2CCCCC2)=NC(C2CCCCC2)=[N+]1C(C)C	217513686	BMYCQDFRKCOCNK-UHFFFAOYSA-N	470.599	7.575	70	40	JKIB	
C[C@H](CC[C@](C)(O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	217204483	YTYFNWLHEUUCIW-FASAFFAUSA-N	450.707	7.250	70	40	JKIB	
CCCc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)ccc12	217474060	ACJMMBHGESVSOW-TYKWCNGQSA-N	477.557	5.384	70	40	JKIB	
CCOc1c(Br)cc(CNc2ccc(Br)c(Cl)c2)cc1Br	218005283	WPUGHJSNBRUXRF-UHFFFAOYSA-N	498.440	6.638	70	40	JKIB	
CCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCC)[C@@H](Cl)[SiH](C)C	200048578	ROGGTOFSFBCHBF-IHLOFXLRSA-N	487.373	11.638	70	40	JKIB	
CC(=O)NC[C@@H](C)CCC1=C(C)[C@H]2[C@@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)O1	217204612	NNRLQJLRICHBII-WHNHTTAQSA-N	499.736	6.412	70	40	JKIB	
CC(=O)C(/N=N/c1ccc([N+](=O)[O-])cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1	100140753	FIWWRPAELFDBSU-ZQHSETAFSA-N	467.465	5.392	70	40	JKIB	
CCc1cc(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)c(Cl)cc12	217341253	YMKZKVVTQYYXME-MSEWRSJXSA-N	497.975	5.647	70	40	JKIB	
O=C(Nc1ccc(S(=O)(=O)F)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1	104169599	FHVVKFMPGCMIQV-UDWIEESQSA-N	460.870	5.086	70	40	JKIB	
C=CC[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)(C)c1ccccc1	104270334	ZXULPSXKLGXKNL-GDAAHCPNSA-N	462.530	5.123	70	40	JKIB	
O=[N+]([O-])c1ccc(/C=C/C=C\C=C/C=C\c2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1	104239898	SHZNFIGKFGQLTO-QECYUVNQSA-N	454.306	6.399	70	40	JKIB	
c1ccc(/N=N\C(/N=N/c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	104162902	DHVXMKPIJSWPRE-KUPVJLDFSA-N	484.543	7.636	70	40	JKIB	
CCc1cc(=O)oc2c(C)c(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)ccc12	217458358	KSTHMKCIXLKGGZ-IQGASKDCSA-N	477.557	5.302	70	40	JKIB	
O=C(C(/N=N/c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1	100131993	BUNWVBKKOSKTMM-JEIPZWNWSA-N	484.539	6.777	70	40	JKIB	
c1ccc(/N=N/C(/N=N/c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	95704353	DHVXMKPIJSWPRE-XUXOKTBYSA-N	484.543	7.636	70	40	JKIB	
CCCSC1=NC(c2ccccc2)=NC1=P(c1ccccc1)(c1ccccc1)c1ccccc1	102584481	AOBKEWKKNHIVAT-UHFFFAOYSA-N	478.601	6.113	70	40	JKIB	
Cc1ccc([C@@]23C[C@@H]4C[C@@H](C[C@@](C(=O)Nc5cccc(OC(F)(F)C(F)F)c5)(C4)C2)C3)cc1	217477180	AZEAILSWHNGOKA-OZHUBHEGSA-N	461.499	6.708	70	40	JKIB	
Cc1c(Cl)c(=O)oc2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OCc4ccccc4)CC3)ccc12	217548912	FYYZBOFNEBRJSL-IZAXUBKRSA-N	483.948	5.393	70	40	JKIB	
CCOc1c(Br)cc(Br)cc1CNc1ccc(Br)c(Cl)c1	218005177	UGMGCVAPJGIFEY-UHFFFAOYSA-N	498.440	6.638	70	40	JKIB	
O=S(=O)(F)c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)c(Cl)c1	104128917	UAHIPWBVMIGEAH-UHFFFAOYSA-N	470.933	5.225	70	40	JKIB	
Cc1cc(=O)n2c(n1)SC[C@H]2CC(=O)Nc1ccccc1-c1csc(-c2ccccc2F)n1	218610881	PKQYTQAJFCZUQT-OAHLLOKOSA-N	478.574	5.157	70	40	JKIB	
c1cc(C2CCCCC2)ccc1B(c1ccc(C2CCCCC2)cc1)c1ccc(C2CCCCC2)cc1	195813867	SBXKTODYMTYUEX-UHFFFAOYSA-N	488.568	8.346	70	40	JKIB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(OS(=O)(=O)C(F)(F)F)[C@@]4(C)CC[C@@H]32)C1	72399367	MCIVSCZCJRGEJR-ZKHIMWLXSA-N	462.530	5.241	70	40	JKIB	
CCOC(=O)C(/N=N/c1ccccc1)=P(/C=C/c1ccccc1)(c1ccccc1)c1ccccc1	103554458	KHRQDIYXGARDHK-JFNKJGMVSA-N	478.532	6.803	70	40	JKIB	
CCCCCCCCCCCCCC[C@H](CCCCCCCCCCCC)[C@H](Cl)[SiH](C)C	200048541	ROGGTOFSFBCHBF-XZWHSSHBSA-N	487.373	11.638	70	40	JKIB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](OC(C)=O)[C@H]([C@H](C)C5=NC[C@@H](C)CC5)[C@@]4(C)CC[C@@H]32)C1	217205105	DQCWPGBLFVRMDS-JAYAJEONSA-N	497.720	6.546	70	40	JKIB	
CC(C)[Si](C(C)C)(C(C)C)n1cc(Br)c2ccc(S(=O)(=O)Cl)nc21	224779598	FCCCVUQTZMHBPA-UHFFFAOYSA-N	451.890	5.750	70	40	JKIB	
COc1c(Br)cc(Br)cc1CNc1ccc(Br)c(Cl)c1	218008053	UOSYXCBFYKJGPD-UHFFFAOYSA-N	484.413	6.248	70	40	JKIB	
O=S(=O)(Cl)c1ccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1	100236334	XVRNOABVVNQUFX-UHFFFAOYSA-N	456.751	5.387	70	40	JKIB	
C=CC[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)(C)c1ccccc1	104270346	ZXULPSXKLGXKNL-JCHJZTRSSA-N	462.530	5.123	70	40	JKIB	
CCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2	217934759	MQUJYGBJYHJVTE-BCVIDUSVSA-N	459.384	5.325	70	40	JKIB	
O=[N+]([O-])c1ccc(/C=C/C=C/C=C\C=C/c2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1	104239907	SHZNFIGKFGQLTO-LREPFDOHSA-N	454.306	6.399	70	40	JKIB	
O=[N+]([O-])c1ccc(OCc2ccc(COc3ccc(S(=O)(=O)F)cc3)cc2)c(Cl)c1	104171018	KVQFYRQDSSXKGX-UHFFFAOYSA-N	451.859	5.064	70	40	JKIB