smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
S=c1[nH]nc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	1035376	HPPOJAVNGWJHQO-YDZHTSKRSA-N	429.534	4.799	30	30	IJEC	
C=C(Br)CN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)cc1	111897972	GMDXUESJQCRDNZ-QURGRASLSA-N	430.262	4.589	30	30	IJEC	
CN(C)/C=N/c1nnc(SCc2ccc(C(=O)Oc3c(F)cccc3F)cc2)s1	63591369	KQNQTAHMIXTORG-SSDVNMTOSA-N	434.493	4.549	30	30	IJEC	
N/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1nccnc1Sc1ccc(Cl)cc1	8648441	AOCIQZOQXDBOOR-UHFFFAOYSA-N	434.308	4.804	30	30	IJEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NCC[N@@+](C)(CCO)C[C@H](C)O	256067880	QXEMZSHKQHCRRO-WNNSPIATSA-O	441.721	4.960	30	30	IJEC	
COc1ccc(/C=N/N=C2\SCC(=O)N2c2cc(C(F)(F)F)ccc2Cl)cc1	12368406	KWUSDUZFLZMBTP-BPRJNFSTSA-N	427.835	4.837	30	30	IJEC	
COc1ccc(CN2C(=O)c3ccccc3[C@H](C=NOCc3ccc(Cl)cc3)C2=O)cc1	254824919	UJLXCCYALPRPQB-QHCPKHFHSA-N	448.906	4.817	30	30	IJEC	aggregator
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1-c1cccs1	8636912	FIGXBVIDIFJVQF-LBPRGKRZSA-N	443.623	4.815	30	30	IJEC	
O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cncc(C#Cc2ccccc2)c1	3045804	VRECEVPVQFOQMJ-UHFFFAOYSA-N	425.435	4.627	30	30	IJEC	
CC(C)(C)c1ccc(/C(N)=N/OC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1	8618089	DNEPBYHDEPHJOB-UHFFFAOYSA-N	430.430	4.666	30	30	IJEC	
CN(C)C(=O)[C@H](C#N)/C=C/c1ccc(-c2nc3c[nH]c4nccc-4c3n2C2CCCCC2)o1	2265378653	AMTIMQQPULHUBV-FDMDGMSGSA-N	442.523	4.871	30	30	IJEC	
C[C@@H](CC(=O)O/N=C/c1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1	3119698	VPPNBRNBVAFBKU-JYQBEENSSA-N	434.728	4.776	30	30	IJEC	
Cc1c(C(=O)O/N=C(/N)c2ccc(Cl)cc2)sc2nc(-c3ccc(Cl)cc3)nn12	12369841	YOQMCGIGBVJYNH-UHFFFAOYSA-N	446.319	4.550	30	30	IJEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCN(CCO)CC(=O)O	111900933	WZYZRBKYWZVNTR-KTKRTIGZSA-N	426.642	4.519	30	30	IJEC	
CN(C)C=NC(=O)[C@@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccccc2)cc1	606504174	QLALCRQREVPKHS-JOCHJYFZSA-N	449.348	4.929	30	30	IJEC	
COc1ccc(CN2C(=O)c3ccccc3[C@@H](C=NOCc3ccc(Cl)cc3)C2=O)cc1	254824917	UJLXCCYALPRPQB-HSZRJFAPSA-N	448.906	4.817	30	30	IJEC	aggregator
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@H](O)[C@](C)(O)CO	256532674	KUIHAHXZFFZCMZ-FRBKLILUSA-N	432.645	4.677	30	30	IJEC	
CC[C@](C#N)(CCCN(C)CCc1cccc(OC)c1OC)c1ccc(OC)c(OC)c1	38605277	FTZCBMKQDCJEKJ-AREMUKBSSA-N	440.584	4.847	30	30	IJEC	
CSc1sc(-c2ccnc(SCCS(C)(=O)=O)n2)c(-c2ccccc2)c1C#N	2154172	GMSGTTCZEFVDBL-UHFFFAOYSA-N	447.632	4.602	30	30	IJEC	
CN(C)C(=O)[C@@H](C#N)/C=C/c1ccc(-c2nc3c[nH]c4nccc-4c3n2C2CCCCC2)o1	2265378654	AMTIMQQPULHUBV-ROJDOSBLSA-N	442.523	4.871	30	30	IJEC	
N#CCCN(C[C@@H]1CCCO1)C(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	3126552	IOYMNCOARVSXDS-AWEZNQCLSA-N	425.398	4.816	30	30	IJEC	
CN1N[C@@H](c2ccc(Cl)cc2)/C(=N\OC(=O)c2ccc(Cl)cc2)SC1=S	12367413	WLLLSXFQPDIIOI-OOJJEUIESA-N	426.350	4.673	30	30	IJEC	
N/C(=N\OC(=O)Nc1ccccc1)c1ccc(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1	8553726	JONFXNJOUAMWHD-UHFFFAOYSA-N	428.351	4.534	30	30	IJEC	
O=[S@@](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	100179044	PCGFFOXXPIGVKC-UHFFFAOYSA-N	434.120	4.540	30	30	IJEC	
C=CCN1[C@H]([C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@]2(C)C(=O)CCCC[C@@H]12	725712416	RRHXVEFCENAIFY-SRCYTUNASA-N	426.601	4.901	30	30	IJEC	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=CC(=NO)C[C@@H]1C	1531861534	JNURSSSYRMVXBX-NPMABZOXSA-N	443.883	4.642	30	30	IJEC	
O=C1ON=C(c2ccccc2)/C1=C1\SC(C(=O)c2ccccc2)=NN1c1ccccc1	8636965	XWDWAQQYAOCWQI-FCDQGJHFSA-N	425.469	4.609	30	30	IJEC	
O=C(CSc1c(F)c(F)c(C(=O)O)c(F)c1F)Nc1cccc(C(F)(F)F)c1	3120015	BZZCTHYESCWITI-UHFFFAOYSA-N	427.297	4.691	30	30	IJEC	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@@H](O)C(=O)C(C)(C)O	137026169	LYVJVKJTSXESPC-WWTNRUFVSA-N	430.629	4.884	30	30	IJEC	
CC(C)(C)c1ccc(C(=O)O/N=C(/N)COc2ccc(C3SCCS3)cc2)cc1	12369660	GONPTEWSISXDMI-UHFFFAOYSA-N	430.595	4.971	30	30	IJEC	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cscc1C#Cc1ccccc1	1032524	YNLJBVFASBETLZ-HSZRJFAPSA-N	431.557	4.925	30	30	IJEC	
CN(C=CC(=O)c1ccc(Br)cc1)OC(=O)c1cccc(C(F)(F)F)c1	2265276438	UVLSKRQEBBNSJN-UHFFFAOYSA-N	428.204	4.868	30	30	IJEC	
CCOc1ccsc1C(=O)O/N=C(\N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	8618114	NOXKTQPMTIFEIE-UHFFFAOYSA-N	426.338	4.662	30	30	IJEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(c2ccc(C#N)cc2)CC1	1035973	GODHMDQTUWRHAD-UHFFFAOYSA-N	441.318	4.791	30	30	IJEC	
C=CCN1[C@H]([C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@@]2(C)C(=O)CCCC[C@H]12	725712414	RRHXVEFCENAIFY-FYBXHKAZSA-N	426.601	4.901	30	30	IJEC	
Cc1ccc(NC(=O)ON(C)C=NC(=S)Nc2ncc(C(F)(F)F)cc2Cl)cc1	2265278819	UVXPVFWMUANRJC-UHFFFAOYSA-N	445.854	4.883	30	30	IJEC	
CCCCCCCCCCCCCCOCCOCCOCCOP(=O)(O)O	146121095	CDUQZTUJSVBBDF-UHFFFAOYSA-N	426.531	4.847	30	30	IJEC	
O=C(C=CNN=c1ccc(Cc2ccc(Cl)cc2Cl)n[nH]1)C=Cc1ccccc1	2265276404	LVHQKFUUCNWOFK-UHFFFAOYSA-N	425.319	4.509	30	30	IJEC	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1-c1cccs1	8636911	FIGXBVIDIFJVQF-GFCCVEGCSA-N	443.623	4.815	30	30	IJEC	
Cc1cc(N(CCC#N)[C@H](C)N2C(=O)CCC2=O)ccc1/N=N/c1ccc([N+](=O)[O-])cc1	31362700	ZESHOMYLYNAZBH-UPCARPLXSA-N	434.456	4.534	30	30	IJEC	
COc1cc(/C=N/Cc2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1	1046748	LSBSCLPSOBJSRV-WGOQTCKBSA-N	435.476	4.559	30	30	IJEC	
CC(C)(C)C(=O)O/N=C(/N)c1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1	12369613	YOEBGADKCBICEO-UHFFFAOYSA-N	426.256	4.904	30	30	IJEC	
O=C1c2ccccc2[C@@H](C=NOCc2c(F)cccc2Cl)C(=O)N1Cc1ccccc1	725274097	BREAALPYTZIVBL-LJQANCHMSA-N	436.870	4.948	30	30	IJEC	
CN(C)c1ccc(C(=N/N=c2\sc3ccccc3n2C)c2ccc(N(C)C)cc2)cc1	13161663	XUDYTWZYOMPFFI-RFBIWTDZSA-N	429.593	4.725	30	30	IJEC	
COc1cccc(OC)c1C(=O)Nc1ccc([C@H](C#N)Cc2ccc(N(C)C)cc2)cc1	1033185	MPAWPIHOJPTLTH-FQEVSTJZSA-N	429.520	4.872	30	30	IJEC	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cscc1C#Cc1ccccc1	1032525	YNLJBVFASBETLZ-QHCPKHFHSA-N	431.557	4.925	30	30	IJEC	
COC(=O)/C=C1\S/C(=N\c2cccc(SC)c2)N(c2cccc(SC)c2)C1=O	1040700	NBBLJCUYSGGNTL-RRZDCZAYSA-N	430.576	4.955	30	30	IJEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NCC[N@+](C)(CCO)C[C@@H](C)O	256067879	QXEMZSHKQHCRRO-NGOXOFBKSA-O	441.721	4.960	30	30	IJEC	
CC(C)(C)c1cc(C=Nc2c(C#N)nc(O)n(-c3ccccc3)c2=N)cc(C(C)(C)C)c1O	1082839315	UFRXGKQGXSDMTP-UHFFFAOYSA-N	443.551	4.980	30	30	IJEC	
COc1ccc(C(=O)/C=C(\C(=O)c2ccccc2)c2ccccc2)cc1CN1CCOCC1	20414208	XBMWSKKEGYGTOY-PLRJNAJWSA-N	441.527	4.677	30	30	IJEC	
O=C(C=Cc1ccc2c(c1)OCO2)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1	2265279659	ODCOJXPXDGFICK-UHFFFAOYSA-N	442.876	4.733	30	30	IJEC	
C[C@H](CC(=O)O/N=C/c1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1	3119700	VPPNBRNBVAFBKU-OHBSIKEHSA-N	434.728	4.776	30	30	IJEC	
FC(F)(F)C(F)(F)O[C@]1(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@]1(F)C(F)(F)F	111894906	FZTKCIWSVIVEKI-HQDNWPIQSA-N	448.053	4.877	30	30	IJEC	
COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(Cl)cc2Cl)cc1OC	13467689	FBXSZDHOSIHHRT-QOCHGBHMSA-N	425.337	4.816	30	30	IJEC	
Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)O/N=C(\N)Cc1nc2cccnc2n1C1CC1	8647784	IFRVMTNKRISKKQ-UHFFFAOYSA-N	449.898	4.660	30	30	IJEC	
N#Cc1c(O)nc(SCC(=O)c2ccc(Br)cc2)nc1-c1cccs1	15924329	GZYOIVQDBARMEH-UHFFFAOYSA-N	432.324	4.520	30	30	IJEC	
CCCCCCC#Cc1cncc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)c1	95660910	OCPPQJYDGOPHSR-UHFFFAOYSA-N	433.581	4.930	30	30	IJEC	
N/C(CSc1ncccc1C(F)(F)F)=N/OC(=O)Nc1cccc(C(F)(F)F)c1	12369750	MSWYRCJLYFDQIN-UHFFFAOYSA-N	438.353	4.732	30	30	IJEC	
Cc1cc(N(CCC#N)[C@@H](C)N2C(=O)CCC2=O)ccc1/N=N/c1ccc([N+](=O)[O-])cc1	31362701	ZESHOMYLYNAZBH-DPQBTTMVSA-N	434.456	4.534	30	30	IJEC	
N#CC(CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)(c1ccccc1)c1ccccc1	38635662	PHOZZEGHYJVRDX-UHFFFAOYSA-N	436.559	4.866	30	30	IJEC	
CC[C@@](C#N)(CCCN(C)CCc1cccc(OC)c1OC)c1ccc(OC)c(OC)c1	38605245	FTZCBMKQDCJEKJ-SANMLTNESA-N	440.584	4.847	30	30	IJEC	
N#CCCN(C[C@H]1CCCO1)C(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	3126551	IOYMNCOARVSXDS-CQSZACIVSA-N	425.398	4.816	30	30	IJEC	
CSc1nc(NC(=O)C(F)(F)F)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	95696371	OUJHNFIQAFWJFK-UHFFFAOYSA-N	438.275	4.528	30	30	IJEC	
O=C1c2ccccc2[C@H](C=NOCc2c(F)cccc2Cl)C(=O)N1Cc1ccccc1	725274096	BREAALPYTZIVBL-IBGZPJMESA-N	436.870	4.948	30	30	IJEC	
N#Cc1c(O)nc(SCC(=O)c2ccc(OC(F)(F)F)cc2)nc1-c1cccs1	1043119	VAVHHTLUITURBF-UHFFFAOYSA-N	437.424	4.656	30	30	IJEC	
C/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1	12339297	UKWRIEXXURFHIB-LPYMAVHISA-N	437.304	4.613	30	30	IJEC	
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccccc1O)c1ccnc2ccc(OC)cc12	238790450	SSEJDEVFYYUZQI-FBOFCAQXSA-N	444.531	4.744	30	30	IJEC	
N/C(=N\OC(=O)Nc1cccc(Cl)c1)c1nccnc1Sc1ccc(Cl)cc1	8648442	ZUXAKXWOPSONCM-UHFFFAOYSA-N	434.308	4.804	30	30	IJEC	
O=C1C(=NOC(=O)C(Cl)(Cl)Cl)c2ccccc2N1Cc1ccc(Cl)cc1	725274103	GMWQDBGMERIMHM-UHFFFAOYSA-N	432.090	4.504	30	30	IJEC	
FC(F)(F)C(F)(F)O[C@]1(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@@]1(F)C(F)(F)F	145338897	FZTKCIWSVIVEKI-PEJDWSCWSA-N	448.053	4.877	30	30	IJEC	
N#C/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1cccs1	2152261	GGDZENSMYBGDSA-FOKLQQMPSA-N	427.351	4.509	30	30	IJEC	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)[C@](C)(O)CO	256532678	KUIHAHXZFFZCMZ-GTWWHTQISA-N	432.645	4.677	30	30	IJEC	
FC(F)(F)C(F)(F)O[C@]1(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@]1(F)C(F)(F)F	267325937	FZTKCIWSVIVEKI-YLPQZEGASA-N	448.053	4.877	30	30	IJEC	
N#Cc1ccc(SCCOC(=O)Nc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])c1	3126189	DJJKPVUMXHHTEB-UHFFFAOYSA-N	427.360	4.706	30	30	IJEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NCC[N@+](C)(CCO)C[C@H](C)O	256067882	QXEMZSHKQHCRRO-ZEPIMDBHSA-O	441.721	4.960	30	30	IJEC	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C2=O)C(OCc2ccccc2)=CC(=NO)C[C@@H]1C	1531861535	JNURSSSYRMVXBX-ZAMGYDSWSA-N	443.883	4.642	30	30	IJEC	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Br)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	96030503	ZNELXLYMMBIRSK-XWBRHDOPSA-N	449.385	4.908	30	30	IJEC	in-vitro
CCOC(=O)c1cc(C#N)c(Sc2nnc(SCC3CC3)s2)nc1C(F)(F)F	3129621	XLZRHBSPEMGBPZ-UHFFFAOYSA-N	446.501	4.654	30	30	IJEC	
CCCCCCCCCCCCCCCCCC(=O)NCOCCN(CCO)CCO	103847367	ZFTNSSDKWRIVEY-UHFFFAOYSA-N	444.701	4.625	30	30	IJEC	
CCCCCCCCCCCC(=O)NS(=O)(=O)c1ccc(NC(C)=O)c2cccnc12	95810862	UNTGZLCUHXWRKP-UHFFFAOYSA-N	447.601	4.919	30	30	IJEC	
COc1cccc(OC)c1C(=O)Nc1ccc([C@@H](C#N)Cc2ccc(N(C)C)cc2)cc1	1033186	MPAWPIHOJPTLTH-HXUWFJFHSA-N	429.520	4.872	30	30	IJEC	
COc1ccc(C(=O)ON=C(c2ccc(OC)cc2)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1	254497166	JZUFUKPTMPEVPI-FGZHOGPDSA-N	445.471	4.797	30	30	IJEC	
O=C1N/C(=N\c2cc(Cl)c(/N=C3\NC(=O)c4ccccc43)cc2Cl)c2ccccc21	31475388	ABRHAPVKULGVAO-UHFFFAOYSA-N	435.270	4.637	30	30	IJEC	
Cc1c(C(=NO)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1	254795426	MWWJKJPBJOCABZ-UHFFFAOYSA-N	440.418	4.736	30	30	IJEC	
COc1ccc(CCN2C(=O)CS/C2=N\c2cc(Cl)cc(Cl)c2)cc1OC	8648017	GHXXGCHWYGOXRA-QOCHGBHMSA-N	425.337	4.816	30	30	IJEC	
N/C(CSc1ccc(C(F)(F)F)cn1)=N/OC(=O)Nc1cccc(C(F)(F)F)c1	12369708	IXOGPSYRWODWGK-UHFFFAOYSA-N	438.353	4.732	30	30	IJEC	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N/N=C/c1cc(Cl)cc(Cl)c1O	12339773	CEVPYNNIOWATMJ-DENHBWNVSA-N	439.133	4.980	30	30	IJEC	
COc1ccc(C(=O)ON=C(c2ccc(OC)cc2)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1	254497162	JZUFUKPTMPEVPI-FCHUYYIVSA-N	445.471	4.797	30	30	IJEC	
CCNCCN(OC(=O)CO)C(=O)CCCCCCCCCCCCCCC(C)C	223606427	DWNUIHDEIHDETA-UHFFFAOYSA-N	428.658	4.992	30	30	IJEC	
CCCCCCCCCCCC[N+](C)(C)CCCN(CCCS(=O)(=O)O)C(C)=O	77943445	LMBGOEPJYGVLLH-UHFFFAOYSA-O	435.695	4.500	30	30	IJEC	
O=C(C=CNN=c1ccc(Cc2ccc(Cl)cc2Cl)n[nH]1)C=Cc1cccs1	2265276440	VVLVYQFUFRTZEL-UHFFFAOYSA-N	431.348	4.570	30	30	IJEC	
COc1ccc([C@](C#N)(CCCOS(=O)(=O)c2ccc(C)cc2)C(C)C)cc1OC	1776031843	GNRRQVLRVMJOFH-QHCPKHFHSA-N	431.554	4.615	30	30	IJEC	
COc1ccc(C(=O)ON=C(c2ccc(OC)cc2)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1	254497173	JZUFUKPTMPEVPI-YADHBBJMSA-N	445.471	4.797	30	30	IJEC	
CN(C)C=NC(=O)[C@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccccc2)cc1	606504175	QLALCRQREVPKHS-QFIPXVFZSA-N	449.348	4.929	30	30	IJEC	
O=C1C(=NNc2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1cccc(C(F)(F)F)c1	254644427	JKVIUVOLYJKBGH-UHFFFAOYSA-N	440.381	4.977	30	30	IJEC	
N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)CC2	253387891	JGLGOAQPUQITLD-OGAOHHHESA-N	426.564	4.777	30	30	IJEC	in-vitro
FC(F)(F)C(F)(F)O[C@]1(F)O[C@](F)(C(F)(F)F)C(F)(F)O[C@@]1(F)C(F)(F)F	111894909	FZTKCIWSVIVEKI-SMFLHQPESA-N	448.053	4.877	30	30	IJEC	
CCN(CC)c1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)c1	31331623	NHBNDXGKNAEBAI-GHVJWSGMSA-N	425.405	4.595	30	30	IJEC	
C=CCN1[C@H]([C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@]2(C)C(=O)CCCC[C@H]12	725712415	RRHXVEFCENAIFY-QILISPFLSA-N	426.601	4.901	30	30	IJEC	
CN(C)/C=N/c1nnc(SCc2ccc(C(=O)Oc3ccc(F)cc3F)cc2)s1	59595288	UEMSEAXPTRZXHQ-SSDVNMTOSA-N	434.493	4.549	30	30	IJEC	
CCCCCCCCCCCCCCCCCC(=O)OC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO	112950512	UWOOMFJLKNMGRW-SIKLNZKXSA-N	442.593	4.839	30	30	IJEC	
O=S(=O)(Cc1ccccc1)C(Cl)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)F	8399514	BQDWESCMKLZBBM-UHFFFAOYSA-N	439.151	4.904	30	30	IJEC	
COc1ccc(C=CC(=O)c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1	2265279664	OYMQCAYQHNLYEC-UHFFFAOYSA-N	433.416	4.727	30	30	IJEC	
O=C1C=CC(=C2NN=C(Nc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc32)C=C1	137133916	GITPOBXFFCPMGC-UHFFFAOYSA-N	432.483	4.722	30	30	IJEC	
O=C(C[C@H]1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cc(Cl)c(Cl)cc1Cl	8385742	HARMNPONHKDRNR-CQSZACIVSA-N	447.775	4.883	30	30	IJEC	
CON=CC(C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1	254849816	XZAKVKMEMHXBFB-UHFFFAOYSA-N	447.335	4.550	30	30	IJEC	
O=C(C[C@@H]1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cc(Cl)c(Cl)cc1Cl	8385743	HARMNPONHKDRNR-AWEZNQCLSA-N	447.775	4.883	30	30	IJEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NCC[N@@+](C)(CCO)C[C@@H](C)O	256067881	QXEMZSHKQHCRRO-XTHVFFJQSA-O	441.721	4.960	30	30	IJEC	
COC(=O)CSc1ccc(C=NOCc2c(Cl)cccc2Cl)cc1[N+](=O)[O-]	2265276247	AKXJVLRDYVWUAN-UHFFFAOYSA-N	429.281	4.717	30	30	IJEC	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccccc2)=CC(=NO)C[C@H]1C	1531843772	JNURSSSYRMVXBX-ZLOXQWCVSA-N	443.883	4.642	30	30	IJEC	
CCCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](C)(CCO)CCO	141879691	SSHFBDGRTJBZDI-KHPPLWFESA-N	428.678	4.998	30	30	IJEC	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C(=O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2	141805426	FYASCXLQDJNFAF-VKZSNQDLSA-N	428.613	4.893	30	30	IJEC	
CN1N[C@H](c2ccc(Cl)cc2)/C(=N\OC(=O)c2ccc(Cl)cc2)SC1=S	13466547	WLLLSXFQPDIIOI-YRHWPSCSSA-N	426.350	4.673	30	30	IJEC	
O=C(Nc1ccc(F)cc1F)C(=NNc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F	254797899	PKAQASCXHCHQIL-UHFFFAOYSA-N	439.262	4.522	30	30	IJEC	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C2=O)C(OCc2ccccc2)=CC(=NO)C[C@H]1C	1531861533	JNURSSSYRMVXBX-JCQPUDPBSA-N	443.883	4.642	30	30	IJEC	
CCN(CC)c1ccc(/N=N/c2ccc(S(=O)(=O)/N=C(/C)O)cc2)c(NC(C)=O)c1	33605444	WADCGQGEVMAPLW-GHVJWSGMSA-N	431.518	4.572	30	30	IJEC	
COc1ccc(C(=O)ON=C(c2ccc(OC)cc2)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1	254497170	JZUFUKPTMPEVPI-VXKWHMMOSA-N	445.471	4.797	30	30	IJEC	
N/C(=N\OC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1ccc(Cl)cc1	8618093	TZGLBZZFTQLLLE-UHFFFAOYSA-N	443.212	4.675	30	30	IJEC	
C=CCN1[C@H]([C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C[C@@]2(C)C(=O)CCCC[C@@H]12	725712417	RRHXVEFCENAIFY-UXGLMHHASA-N	426.601	4.901	30	30	IJEC