smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CSC1=C(C#N)[C@H](c2ccccc2)C=C(c2ccccc2)N1	1206080	GVRKPXNWZJGQHN-INIZCTEOSA-N	304.418	4.513	50	50	DJGA	
N#C/C(=C\C=C\c1ccccc1Cl)c1nc2ccccc2[nH]1	8656935	ODPIGENJDNZTBD-OSICMAOHSA-N	305.768	4.837	50	50	DJGA	
O=C(Cl)c1ccccc1OCc1c(Cl)cccc1Cl	40451504	NXAYYQADJCHQDJ-UHFFFAOYSA-N	315.583	4.951	50	50	DJGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3cccc(O)c3)n2)cc1	5102148	GCHIAYFRAHSNDT-CXUHLZMHSA-N	318.401	4.888	50	50	DJGA	
CC1(C)CC=C[C@]2(C)[C@@H]3CCO[C@@H]3C(O[Si](C)(C)C)=C[C@H]12	169832546	ZYNMGSFEFIZDHO-NYCLONFESA-N	306.522	4.749	50	50	DJGA	
FC(F)(F)c1ccc(C(F)(F)F)c(CBr)c1	2569905	CHSQGVCRNVEWIA-UHFFFAOYSA-N	307.031	4.619	50	50	DJGA	in-vitro
C[C@H]1CCCC[C@H]1OP(=O)(c1ccccc1)c1ccccc1	100696664	NZVFXIIZKAIPKD-QFBILLFUSA-N	314.365	4.511	50	50	DJGA	
Nc1ccc(C(=O)NN=C2CCCCCCCCCCC2)cc1	276587	DGCCVQVMLWWBCW-UHFFFAOYSA-N	315.461	4.659	50	50	DJGA	
Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1	355673	QVBICKOZVCQASW-KEBDBYFISA-N	322.433	4.590	50	50	DJGA	
O=C(Cl)c1ccc(/N=N/c2ccc(C(=O)Cl)cc2)cc1	100055902	ASOXKYGOZZTVHL-ISLYRVAYSA-N	307.136	4.860	50	50	DJGA	in-vitro
O=C(Cl)c1cccc(OCc2ccc(Cl)cc2Cl)c1	40451560	IGVFRMOXJNICFE-UHFFFAOYSA-N	315.583	4.951	50	50	DJGA	
N#C/C(=C\c1ccccc1C(F)(F)F)c1nc2ccccc2[nH]1	4149521	QLVXAAFWNBEEBI-FMIVXFBMSA-N	313.282	4.646	50	50	DJGA	
BrCc1c(Br)sc2ccccc12	218253879	WWUZCBNSKRVXQN-UHFFFAOYSA-N	306.022	4.559	50	50	DJGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3ccccc3OC(C)C)nc2c1	5387303	PHFUPNQEKDPLGB-LFIBNONCSA-N	317.392	4.723	50	50	DJGA	
Cn1c(/C(C#N)=C/c2cccc3ccccc23)nc2ccccc21	4339120	ZMGNUAIXOLEWPF-GHRIWEEISA-N	309.372	4.791	50	50	DJGA	
CCN(CC)c1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1	256427	YMWFRCAEIRJPOI-GHRIWEEISA-N	321.380	4.505	50	50	DJGA	
N#C/C(=C/C=C/c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1	2546775	VHRRQYSNPURGMN-VLVOFSMPSA-N	310.740	4.869	50	50	DJGA	
O=C(Cl)c1sc2cccc(Br)c2c1Cl	40451432	HXAGCTPOQVVPJU-UHFFFAOYSA-N	309.999	4.696	50	50	DJGA	
O=C(NN(c1ccccc1)c1ccccc1)c1ccccc1Cl	255702	WSHHQFZSWOFPDA-UHFFFAOYSA-N	322.795	4.823	50	50	DJGA	
CCOC(=O)NN=C(/C=C/c1ccccc1)/C=C/c1ccccc1	2854354	WNCCYNVEFDMLLI-WXUKJITCSA-N	320.392	4.515	50	50	DJGA	
CN(C)c1ccc(SSc2ccc(N(C)C)cc2)cc1	243605	KKCFDYUJPVROAI-UHFFFAOYSA-N	304.484	4.618	50	50	DJGA	
C/C(=N\NC(=O)[C@H](C)c1ccc(CC(C)C)cc1)c1ccccc1	295082	YMYMMBIDLMQXOE-VBUUPXLYSA-N	322.452	4.529	50	50	DJGA	
BrCc1ccc2cc(CBr)ccc2c1	3132226	JRHSGFPVPTWMND-UHFFFAOYSA-N	314.020	4.630	50	50	DJGA	
CN(C)c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1	225067	PJQMYUHLAJJKJK-AATRIKPKSA-N	317.436	4.856	50	50	DJGA	
CCCCOc1ccc(/C=C(\C#N)c2ccccc2)cc1OC	2879190	KVEZJNXNCFQGFR-QGOAFFKASA-N	307.393	4.938	50	50	DJGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(O)cc3)n2)cc1	4837656	CUVDUTSEVSUQDS-MHWRWJLKSA-N	318.401	4.888	50	50	DJGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)o1	6278998	WONAMKIPWWEVQV-UHFFFAOYSA-N	306.148	4.836	50	50	DJGA	
C[C@@H]1CCC[C@@H](C)N(C(=O)CCCC[C@@H]2CCSS2)C1	170639056	DMVOZYQMPNJXCS-RBSFLKMASA-N	315.548	4.738	50	50	DJGA	
C/C=C\[P+](c1ccccc1)(c1ccccc1)c1ccccc1	104201749	GTDZRCHHWHXSRA-VKNLYSTLSA-N	303.365	4.514	50	50	DJGA	
COc1ccc(-c2csc(/C(C#N)=C/c3ccccc3)n2)cc1	5257215	NDGPUUAEFBTKGD-LFIBNONCSA-N	318.401	4.883	50	50	DJGA	
CC12c3ccccc3C(C)(c3ccccc31)[C@@H](Cl)[C@H]2Cl	101016864	WSLULVYZRNOGCI-OQSMONGASA-N	303.232	4.840	50	50	DJGA	
CCC/C(=N\NC(=O)c1csc(C)c1C)c1ccc(C)s1	5524496	LZUMOBVGPZOKGS-SAPNQHFASA-N	320.483	4.669	50	50	DJGA	
ClCCN(CCCl)c1ccc2c(c1)Cc1ccccc1-2	1769261	WGHBMRGWDPIQCP-UHFFFAOYSA-N	306.236	4.542	50	50	DJGA	
O=C(Nc1ccccc1C(F)(F)F)[C@@H](Cl)c1ccccc1	36719868	UEDAIPPZGAKNTK-ZDUSSCGKSA-N	313.706	4.624	50	50	DJGA	
C[C@H](Cl)C(=O)Nc1nc(-c2cccc3ccccc23)cs1	74941432	WGTSAKSISYQUKT-JTQLQIEISA-N	316.813	4.529	50	50	DJGA	
CN(C)c1ccc(/C=C\C2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1	4532379	PJQMYUHLAJJKJK-WAYWQWQTSA-N	317.436	4.856	50	50	DJGA	
C[C@@H](Cl)C(=O)Nc1nc(-c2cccc3ccccc23)cs1	74941434	WGTSAKSISYQUKT-SNVBAGLBSA-N	316.813	4.529	50	50	DJGA	
O=C(Cl)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	6341966	ALPSCWVQUJAGRH-UHFFFAOYSA-N	302.160	4.934	50	50	DJGA	
CN(C)c1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)s1	256006245	VENPEOOQCPZGJA-AATRIKPKSA-N	323.465	4.917	50	50	DJGA	
CCN(CCOc1ccccc1-c1ccccc1)C[C@H](C)Cl	96026342	MEXFATGVDNOVCM-INIZCTEOSA-N	317.860	4.682	50	50	DJGA	
CCn1c2ccccc2c2cc(NC(=O)C(Cl)Cl)ccc21	2874224	ZRSBUCQVOZURAB-UHFFFAOYSA-N	321.207	4.557	50	50	DJGA	
CC1CCC(=C(C#N)C(=O)Nc2cc(Cl)ccc2Cl)CC1	6634509	MDNCMODVWNZXMH-UHFFFAOYSA-N	323.223	4.962	50	50	DJGA	
CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc([N+](=O)[O-])c1F	261494206	RWDFBJDHLXKSKE-UHFFFAOYSA-N	305.809	4.771	50	50	DJGA	
Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1N=C=S	2536581	WDIAOWWVZSSAEU-UHFFFAOYSA-N	312.225	4.589	50	50	DJGA	
CC(C)(C)[Si](C)(C)OCc1ccc(Br)cc1	169992553	OURCJXVOBHLREF-UHFFFAOYSA-N	301.300	4.971	50	50	DJGA	in-vitro
Cc1cc(C)c2nc(-c3cccs3)cc(C(=O)Cl)c2c1	6255410	QRXDGMQQTPIIRX-UHFFFAOYSA-N	301.798	4.959	50	50	DJGA	
CC1(C)CC=C[C@]2(C)[C@@H]3CCO[C@@H]3C(O[Si](C)(C)C)=C[C@@H]12	169832544	ZYNMGSFEFIZDHO-GRZALLJUSA-N	306.522	4.749	50	50	DJGA	
CC1(C)OB(/C=C/CCO[Si](C)(C)C(C)(C)C)OC1(C)C	169747388	ODTSJDLTXNDTBB-ZRDIBKRKSA-N	312.335	4.586	50	50	DJGA	
CC(C)(C)[Si](C)(C)OC[C@@]1(C)[C@H]2CC[C@]1(C)C1=CC(=O)C[C@H]12	257358097	RPWCZZURHOEZAI-SAKMYQHLSA-N	320.549	4.960	50	50	DJGA	
Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1N=C=S	2536598	UWFRWFSXPIFLBC-UHFFFAOYSA-N	312.225	4.589	50	50	DJGA	
N#CC(C#N)=CNc1ccc(Oc2ccc3ccccc3c2)cc1	2543544	UKUMQYHVKUZWDJ-UHFFFAOYSA-N	311.344	4.975	50	50	DJGA	
C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	169806627	QJMMCGKXBZVAEI-UHFFFAOYSA-N	314.543	4.649	50	50	DJGA	
CC1(C)OC12[C@H]1C3=C([C@@H](Cl)C=C[C@@H]3Cl)[C@H]2c2ccccc21	216450006	JSEYTPMVKKYTJC-YXAMBPQSSA-N	319.231	4.510	50	50	DJGA	
Cc1cccc(C)c1NC(=O)O[C@@H]1C[C@H](Cl)CC[C@H]1Cl	254432835	VIGOWEUNSHIZOT-JHJVBQTASA-N	316.228	4.619	50	50	DJGA	
CCOP(=O)(CCCO[Si](C)(C)C(C)(C)C)OCC	169835000	PYSINULZHWQSCJ-UHFFFAOYSA-N	310.447	4.664	50	50	DJGA	
CCOc1ccc(Cl)cc1/C=C(/C#N)c1ccc(C#N)cc1	16426380	AQQZIYANYLOFNM-SXGWCWSVSA-N	308.768	4.675	50	50	DJGA	
N#Cc1ccccc1-c1ccc(CBr)c(Cl)c1	16125047	FVNGLBMFKPBGJT-UHFFFAOYSA-N	306.590	4.774	50	50	DJGA	
O=C(Cl)c1cccc(OCc2cccc(C(F)(F)F)c2)c1	40451576	BJYYNUJDVWTSKM-UHFFFAOYSA-N	314.690	4.663	50	50	DJGA	
C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)CCl)C1	4529625	GYWWQECFQIGECM-FVQBIDKESA-N	308.849	4.551	50	50	DJGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)s1	6318408	XTTURLOWZMMSIT-UHFFFAOYSA-N	301.798	4.959	50	50	DJGA	
COc1ccc(-c2nc3ccccc3c(C(=O)Cl)c2C)cc1	6254346	DYXHPXFIPGZQKT-UHFFFAOYSA-N	311.768	4.598	50	50	DJGA	
N#C/C(=C/C1=Cc2ccccc2OC1)c1nc2ccccc2s1	912115	NISPOKIPCWIZIX-GDNBJRDFSA-N	316.385	4.679	50	50	DJGA	
FC(F)(F)c1ccc([C@@H](Cl)c2ccc3c(c2)OCO3)cc1	2534111	OMZNLXUXZBTCCC-CQSZACIVSA-N	314.690	4.762	50	50	DJGA	in-vitro
O=C(Cl)c1cc(-c2ccc(Br)cc2)cs1	2513568	LJFNUVOADZQXSY-UHFFFAOYSA-N	301.592	4.557	50	50	DJGA	
CCCCCCCCCCCCOC(=O)CBr	100075240	QIPFGFYXERNTNP-UHFFFAOYSA-N	307.272	4.845	50	50	DJGA	
Clc1ccc([C@H](Br)CCBr)cc1	100011491	MDVDJKHFXPAGRX-SECBINFHSA-N	312.432	4.561	50	50	DJGA	in-vitro
CC(C)N(CCCl)CCOc1ccccc1-c1ccccc1	95863930	LYTXCIJJNKJSBX-UHFFFAOYSA-N	317.860	4.682	50	50	DJGA	
N#C/C(=C\c1ccc(O)cc1)c1nc(-c2ccc(F)cc2)cs1	4020481	XJTVQDUUEMDNTM-NTEUORMPSA-N	322.364	4.719	50	50	DJGA	
N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccco1	5714426	UIKQWMNDCAKAMG-JLHYYAGUSA-N	306.277	4.512	50	50	DJGA	
O=C(Nc1ccccc1C(F)(F)F)[C@H](Cl)c1ccccc1	36719869	UEDAIPPZGAKNTK-CYBMUJFWSA-N	313.706	4.624	50	50	DJGA	
O=C(c1ccccc1)c1oc2ccccc2c1CBr	168639	IZKOJVVZRLUAKT-UHFFFAOYSA-N	315.166	4.559	50	50	DJGA	
O=C(CCl)Nc1ccc(Sc2ccccc2Cl)cc1	3116768	FJOGVJVAVBYCHR-UHFFFAOYSA-N	312.221	4.669	50	50	DJGA	
CC[C@@H](C(=O)c1ccc(OCCCl)cc1)c1ccccc1	22054519	ZUVNHKQPUCOXAA-QGZVFWFLSA-N	302.801	4.681	50	50	DJGA	in-vitro
[C-]#[N+][C@H](c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1	95686554	RHYRPXMKRMBYNK-IBGZPJMESA-N	321.401	4.540	50	50	DJGA	
C/C(=N\NC(=O)c1ccccc1)c1ccc(-c2ccccc2)cc1	12362524	CIEAQMPAVHBIAN-CJLVFECKSA-N	314.388	4.508	50	50	DJGA	
CC(C)(C)[Si](C)(C)OCC(=O)CO[Si](C)(C)C(C)(C)C	195920538	KBXSHJBUULXUDS-UHFFFAOYSA-N	318.606	4.599	50	50	DJGA	in-vitro
CC(C)(C)[Si](C)(C)Oc1cccc(Br)c1F	220708663	XWSMZOMURLBQCS-UHFFFAOYSA-N	305.263	4.972	50	50	DJGA	
C/C(=N\NC(=O)c1cccc(Cl)c1)c1ccc2ccccc2c1	12343218	BJUPEMGTFBMLHE-FYJGNVAPSA-N	322.795	4.647	50	50	DJGA	
C[C@@H](Br)[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2	306863360	JYOVSTJYLZJQNY-LDMBFOFVSA-N	322.084	4.504	50	50	DJGA	
O=C(Cl)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1	40451574	ZNLHSZYAMXBJPR-UHFFFAOYSA-N	314.690	4.663	50	50	DJGA	
N#C/C(=C1\NC2(CCCCC2)Cc2ccccc21)c1ccccc1	100071786	XKVARDVZZGIEBC-QZQOTICOSA-N	314.432	4.927	50	50	DJGA	
COc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@H](Cl)[C@@H]1Cl	104012815	AWOQBDWSBHNCDK-WCXIOVBPSA-N	305.204	4.501	50	50	DJGA	
BrCc1cccc2cccc(CBr)c12	1578985	GCZOMCDXYFMAGP-UHFFFAOYSA-N	314.020	4.630	50	50	DJGA	
CCN(CC)c1ccc(/C=C(/C#N)c2ccc(F)cc2)c(OC)c1	16400111	CZKIGFAYEKHFSG-ATVHPVEESA-N	324.399	4.745	50	50	DJGA	
N#C/C(=C/c1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1	134961	YERJUASONIYYRB-WQLSENKSSA-N	317.175	4.539	50	50	DJGA	
CC(C)=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101011125	AILSMADSHYKSEF-UHFFFAOYSA-N	317.392	4.904	50	50	DJGA	
O=[PH](c1cccc2ccccc12)c1cccc2ccccc12	113270742	KKBXIQVJXZVRHH-UHFFFAOYSA-N	302.313	4.504	50	50	DJGA	
CC(C)(C)C(=O)Nc1cc(CO[Si](C)(C)C(C)(C)C)ccn1	169794045	YYGCOZPKRPLSPU-UHFFFAOYSA-N	322.525	4.588	50	50	DJGA	
CC(C)(C)[Si](C)(C)OC[C@@]1(C)[C@H]2CC[C@]1(C)C1=CC(=O)C[C@@H]12	257358096	RPWCZZURHOEZAI-OHQAAIJDSA-N	320.549	4.960	50	50	DJGA	
O=C(Cl)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	40451523	MTTXYMOSGHDIJY-UHFFFAOYSA-N	315.583	4.951	50	50	DJGA	
CC(C)COc1ccccc1/C=C(\C#N)c1nc2ccccc2[nH]1	4843162	GBRUWQXPAHIDSS-LFIBNONCSA-N	317.392	4.662	50	50	DJGA	
FC(F)(F)c1cc(Cl)c2cc(CBr)ccc2n1	161348	SJBKLFYWXYFAGT-UHFFFAOYSA-N	324.527	4.802	50	50	DJGA	in-vitro
CC(C)(C)[Si](C)(C)OC[C@]1(C)[C@H]2CC[C@]1(C)C1=CC(=O)C[C@@H]12	169831447	RPWCZZURHOEZAI-WTLGNFPFSA-N	320.549	4.960	50	50	DJGA	
[CH]1[C]2[C]([CH][C]1P(c1ccccc1)c1ccccc1)[C@H]1CC[C@H]2C1	104307804	DAAAMGNSOXHLQG-IRXDYDNUSA-N	315.376	4.652	50	50	DJGA	
N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccco1	5716012	IRWBNRUMPUQUMP-JLHYYAGUSA-N	306.277	4.512	50	50	DJGA	
CC[C@H](Br)C(=O)N(c1ccccc1)c1ccccc1	74941501	BZNPLKRJWGUICK-HNNXBMFYSA-N	318.214	4.525	50	50	DJGA	
C=CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101021019	IFHNDGJLDIUUHL-UHFFFAOYSA-N	317.392	4.557	50	50	DJGA	
N#C/C(=C/c1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1	2860752	QSISEYQVHGQWSQ-XGICHPGQSA-N	318.159	4.786	50	50	DJGA	
CCOc1cccc(-c2cc(C(=O)Cl)c3ccccc3n2)c1	6048451	SXGQAUBELUPTFY-UHFFFAOYSA-N	311.768	4.680	50	50	DJGA	
N#C/C(=C/c1ccc(Cl)cc1Cl)c1ccc(C(=O)O)cc1	4810866	QLPFEUUIPNXHQW-QPEQYQDCSA-N	318.159	4.756	50	50	DJGA	
N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1cccc(F)c1	4739842	HQHQTIFNFOQLOP-SSZFMOIBSA-N	310.372	4.863	50	50	DJGA	
CCCCCC1CCC(c2ccc(NC(=O)NN)cc2)CC1	2509201	VPFVJIFFXFPVIJ-UHFFFAOYSA-N	303.450	4.536	50	50	DJGA	
COc1ccccc1-c1cc(C(=O)Cl)c2cccc(C)c2n1	6318426	XDOOJHZFPIKVHF-UHFFFAOYSA-N	311.768	4.598	50	50	DJGA	
BrCc1nc(-c2ccccc2)c(-c2ccccc2)o1	2519686	MVWFPJCRUALBMA-UHFFFAOYSA-N	314.182	4.904	50	50	DJGA	
O=C(Cl)c1cc(Cl)ccc1OCc1cccc(Cl)c1	40451548	XDHCXAFMMTYTJI-UHFFFAOYSA-N	315.583	4.951	50	50	DJGA	
COc1ccc(O[Si](C)(C)C(C)(C)C)cc1Br	169904575	KKBPSFFWSZBFER-UHFFFAOYSA-N	317.299	4.842	50	50	DJGA	in-vitro
Br[C@@H]1c2cccc3cccc(c23)[C@H]1Br	1767991	FHGUOMIZSATHCO-VXGBXAGGSA-N	312.004	4.725	50	50	DJGA	
CO[C@@H]1CC[C@@]2(CCC[C@@H]2O[Si](C)(C)C(C)(C)C)S1	169835996	WKDZEVCUOKEMPE-KCQAQPDRSA-N	302.556	4.799	50	50	DJGA	
CC[C@H](C(=O)c1ccc(OCCCl)cc1)c1ccccc1	22054523	ZUVNHKQPUCOXAA-KRWDZBQOSA-N	302.801	4.681	50	50	DJGA	in-vitro
CCCCCCCCCCCC(=O)N/N=C/c1ccc(O)cc1	102301768	YAIHDXCSOMOSRM-CAPFRKAQSA-N	318.461	4.763	50	50	DJGA	
ClCCCc1cc2cc(Br)ccc2nc1Cl	21987853	TXFYWKRMBNDVDS-UHFFFAOYSA-N	319.029	4.822	50	50	DJGA	in-vitro
CC(C)(C)[Si](C)(C)OC[C@@H]1CNCC[C@H]1c1ccc(F)cc1	1384380791	WNYSAAIULUEVSO-RDJZCZTQSA-N	323.528	4.541	50	50	DJGA	
O=C(Cl)c1ccc(OCc2ccc(Cl)cc2Cl)cc1	40451568	AHNBJIPQTHTYDP-UHFFFAOYSA-N	315.583	4.951	50	50	DJGA	
CCN(CC)c1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1	16667679	YMWFRCAEIRJPOI-LGMDPLHJSA-N	321.380	4.505	50	50	DJGA	
COc1ccccc1/C=C(\C#N)c1nc(-c2ccccc2)cs1	4020293	QJJSHDTZYZHFRM-LFIBNONCSA-N	318.401	4.883	50	50	DJGA	
CCc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)s1	17054112	BLFALUKQIVISPZ-PKNBQFBNSA-N	316.813	4.510	50	50	DJGA	
Cc1ccc(Nc2cc(C)cc(C)c2NC(=O)CCl)c(C)c1	670426965	NRGBWYPVGWOULM-UHFFFAOYSA-N	316.832	4.841	50	50	DJGA	
COc1cccc(/C=C(/C#N)c2ccc3ccccc3c2)c1OC	4853155	CYMOJKABQQTCEU-UYRXBGFRSA-N	315.372	4.921	50	50	DJGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(Cl)cc1	102301095	YYXJYFXWBNXGAZ-XMHGGMMESA-N	308.853	4.931	50	50	DJGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3cccn3-c3ccccc3)nc2c1	5028041	XASIFWNSKWHOHX-SSZFMOIBSA-N	324.387	4.726	50	50	DJGA	
ClCc1nc(NCc2cccc(Cl)c2)c2ccccc2n1	64038075	RHINTAFWLFIDPC-UHFFFAOYSA-N	318.207	4.634	50	50	DJGA	
FC(F)(F)c1ccc([C@H](Cl)c2ccc3c(c2)OCO3)cc1	95644156	OMZNLXUXZBTCCC-AWEZNQCLSA-N	314.690	4.762	50	50	DJGA	in-vitro
CC[C@H](C)OC(=O)/C(C#N)=C\c1ccc(-c2ccc(C)cc2)o1	5061183	FGMVTVVXBHDOAP-HNDQUVLASA-N	309.365	4.504	50	50	DJGA	
C/C(=N\NC(=O)[C@@H](C)c1ccc(CC(C)C)cc1)c1ccccc1	295085	YMYMMBIDLMQXOE-MXVUGKIDSA-N	322.452	4.529	50	50	DJGA	
O=C=Nc1ccc(Cc2ccc(N=C=O)c(Cl)c2)cc1Cl	1606499	ZDYCFBQYDDRHRI-UHFFFAOYSA-N	319.147	4.519	50	50	DJGA	
FS(F)(F)(F)(F)c1cc(Br)c2nc[nH]c2c1	97950266	DQYKPHFROCNMJE-UHFFFAOYSA-N	323.084	4.983	50	50	DJGA	in-vitro
CC(/C=C(/C#N)C(=O)Nc1ccc(Cl)cc1)=C\c1ccccc1	4723663	MFRBNPQLHHHXNA-YUTYINLDSA-N	322.795	4.832	50	50	DJGA	
N#C/C(=C\c1cccs1)c1nc(-c2cccs2)cs1	3995660	VVZUYJXZICMASK-JXMROGBWSA-N	300.433	4.997	50	50	DJGA	
Clc1ccc([C@@H](Br)CCBr)cc1	100011492	MDVDJKHFXPAGRX-VIFPVBQESA-N	312.432	4.561	50	50	DJGA	in-vitro
N#CC(C#N)=Cc1ccc(COc2cc(Cl)ccc2Cl)o1	2766499	TVHSFANQSHEWOM-UHFFFAOYSA-N	319.147	4.596	50	50	DJGA	
Cc1ccc2nc(-c3ccc(C)s3)cc(C(=O)Cl)c2c1	6279235	BAYPUMRXYMXGSC-UHFFFAOYSA-N	301.798	4.959	50	50	DJGA	
CCN(CCCl)CCCOc1ccc(-c2ccccc2)cc1	96026337	SFATVTYDOPELLZ-UHFFFAOYSA-N	317.860	4.683	50	50	DJGA	
CCCCCCCCCCCCOCCN(C)C(=O)CCl	101013969	FOJDTEBNVMKVOL-UHFFFAOYSA-N	319.917	4.621	50	50	DJGA	
CO[Si](CCCCCCCCCCCN=[N+]=[N-])(OC)OC	169745018	ACSJXAKDVNDMME-UHFFFAOYSA-N	317.506	4.686	50	50	DJGA	
CC(C)(C)[Si](C)(C)OCc1cc(Br)ccc1N	170000436	VDKUOHFTQUVLFI-UHFFFAOYSA-N	316.315	4.553	50	50	DJGA	in-vitro
C/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(C)cc1C	4113288	XSIULOVETRXBOT-CJLVFECKSA-N	322.452	4.755	50	50	DJGA	
Cc1ccc(CNC(=O)C(C#N)=C2CCC(C(C)(C)C)CC2)cc1	17066505	PUNDPABKQNIVER-UHFFFAOYSA-N	324.468	4.668	50	50	DJGA	
N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl	2549014	QLABAIQBQNWRFP-WDZFZDKYSA-N	319.147	4.966	50	50	DJGA	
CCCCCCCCCC(=O)N/N=C/c1c[nH]c2ccccc12	1740037	IBIAWRJXPRFSAO-RCCKNPSSSA-N	313.445	4.759	50	50	DJGA	
O=C(Cl)C(c1ccccc1)(c1ccccc1)c1ccccc1	4824441	UOZBNMMELVBICG-UHFFFAOYSA-N	306.792	4.786	50	50	DJGA	
C[C@H]1C(=O)[C@@H]2C[C@@](C)(O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@H]1[C@H]23	169833787	BRMXAXBIFHSJAT-PCBKOEHESA-N	308.538	4.648	50	50	DJGA	
CCCCCCCCCCc1ccc(/C=C(\C#N)C(N)=O)cc1	102310599	HTHOXBDJGXRTQG-XDJHFCHBSA-N	312.457	4.762	50	50	DJGA	
FC(F)(F)c1ccc(Cl)c(Cl)c1CBr	71867251	BTXOBZONYMZJCP-UHFFFAOYSA-N	307.924	4.907	50	50	DJGA	
O=C=Nc1ccc(-c2ccc(N=C=O)c(Cl)c2)cc1Cl	1640848	JITXMLLVGWGFGV-UHFFFAOYSA-N	305.120	4.595	50	50	DJGA	in-vitro
CCc1ccc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)s1	6489970	PXAOXVCBUBABEC-XNTDXEJSSA-N	324.449	4.781	50	50	DJGA	
CC(C)(C)OC(=O)CC/C=C\CO[Si](C)(C)C(C)(C)C	169836880	ZSLCGWYCPYLEMW-LUAWRHEFSA-N	300.515	4.686	50	50	DJGA	
N#CC(C(=O)Nc1cc(Cl)ccc1Cl)=C1CCCCC1	6861818	WPJZGBGQUPIPAT-UHFFFAOYSA-N	309.196	4.716	50	50	DJGA	
Cc1c(C)c(CBr)c(C)c(C)c1CBr	2573193	OREPDRBSWICSCF-UHFFFAOYSA-N	320.068	4.710	50	50	DJGA	biogenic,in-vitro
O=C(Cl)C12c3ccccc3C(c3ccccc31)c1ccccc12	4565784	TXMJUBHNOHVEKW-UHFFFAOYSA-N	316.787	4.593	50	50	DJGA	
CC(C)(C)[Si](C)(C)Oc1ccc(F)c(Br)c1	201920285	NBTAJPKFSJBSJO-UHFFFAOYSA-N	305.263	4.972	50	50	DJGA	
O=C(NN=C1CCCCC1)c1sc2ccccc2c1Cl	290506	BWGBILRQDNCODP-UHFFFAOYSA-N	306.818	4.605	50	50	DJGA	
O=C(N/N=C/c1cccc(Oc2ccccc2)c1)C1CCCCC1	2521878	SSXVESHSCQPIMT-RCCKNPSSSA-N	322.408	4.509	50	50	DJGA	
O=C(Cl)c1cccc(OCc2c(Cl)cccc2Cl)c1	40451533	QLWUMUXWAUDNJU-UHFFFAOYSA-N	315.583	4.951	50	50	DJGA	
CO[C@@H]1CC[C@]2(CCC[C@@H]2O[Si](C)(C)C(C)(C)C)S1	169835998	WKDZEVCUOKEMPE-YDHLFZDLSA-N	302.556	4.799	50	50	DJGA	
CCN(CCOc1ccccc1-c1ccccc1)C[C@@H](C)Cl	96026341	MEXFATGVDNOVCM-MRXNPFEDSA-N	317.860	4.682	50	50	DJGA	
CCCCCCCCCC(=O)N/N=C/C=C/c1ccccc1	102301049	CFCRCUYHAVVMFG-QTBZMJKBSA-N	300.446	4.943	50	50	DJGA	
C/C(=N\NC(=O)c1ccccc1Cl)c1ccc2ccccc2c1	4947735	XKQKFFHCYZSUIK-FYJGNVAPSA-N	322.795	4.647	50	50	DJGA	
CC(=C/c1ccccc1)/C=N/NC(=O)c1cccc2ccccc12	35225661	GOLLMEXJGQFEGV-NSWVJOTCSA-N	314.388	4.659	50	50	DJGA	
C[C@@H]1CCCC[C@H]1OP(=O)(c1ccccc1)c1ccccc1	100696660	NZVFXIIZKAIPKD-VQIMIIECSA-N	314.365	4.511	50	50	DJGA	
N#C/C(=C\c1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl	42590	OMVLFSVFMWVZPX-VZUCSPMQSA-N	318.159	4.786	50	50	DJGA	
Cc1ccc(NC(=O)C(C#N)=C2CCC(C(C)(C)C)CC2)cc1	17032166	WHYVZWJTYPRMAY-UHFFFAOYSA-N	310.441	4.990	50	50	DJGA	
O=C(Cl)c1cc(-c2cccc(Cl)c2)nc2ccccc12	6342186	FLOLXQYLMQKHTR-UHFFFAOYSA-N	302.160	4.934	50	50	DJGA	
CC(=O)c1cnc2cc(CO[Si](C)(C)C(C)(C)C)oc2c1	169794249	SELVQOQQZHBJAQ-UHFFFAOYSA-N	305.450	4.552	50	50	DJGA	in-vitro
CC(C)(C)[Si](C)(C)OC[C@]1(C)[C@H]2CC[C@]1(C)C1=CC(=O)C[C@H]12	257358095	RPWCZZURHOEZAI-ILRDRHFLSA-N	320.549	4.960	50	50	DJGA	
CC(C)(C)[Si](C)(C)Oc1cc(O)c(F)c(C(F)(F)F)c1	261494075	PGODIOXDRKYUCK-UHFFFAOYSA-N	310.363	4.934	50	50	DJGA	
O=C(Cl)c1sc2cc(Br)ccc2c1Cl	2726770	LNZXWYBELLMGFQ-UHFFFAOYSA-N	309.999	4.696	50	50	DJGA	
CC(C)COc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1	12382344	KXTAHCFTAQZSMC-YVLHZVERSA-N	322.364	4.694	50	50	DJGA	
CC(C)c1ccc(/C=C(\C#N)c2nc(O)c3ccccc3n2)cc1	17028196	IZUFBCFFOVFTPE-LFIBNONCSA-N	315.376	4.523	50	50	DJGA	
CCOC(=O)CCCCCCCCCCCBr	141176210	DYFVMVODIGRODW-UHFFFAOYSA-N	307.272	4.845	50	50	DJGA	
CC(C)(C)[Si](C)(C)OC[C@H](O)c1ccc(Cl)c(F)c1	215931164	KTBITCVLPAOFPE-ZDUSSCGKSA-N	304.865	4.534	50	50	DJGA	
N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1ccc(F)cc1	318915	MTXXFRKXCDQEEB-JXAWBTAJSA-N	306.384	4.880	50	50	DJGA	
C=C(C(=O)OC)[C@@H](CO[Si](C)(C)C(C)(C)C)c1ccccc1	169834696	TYRBHCKOOYRDSX-MRXNPFEDSA-N	320.505	4.521	50	50	DJGA	
C=C(C(=O)OC)[C@H](CO[Si](C)(C)C(C)(C)C)c1ccccc1	169834699	TYRBHCKOOYRDSX-INIZCTEOSA-N	320.505	4.521	50	50	DJGA	
CC[C@H](C)Oc1ccccc1/C=C(\C#N)c1nc2ccccc2[nH]1	4978145	DPQULEACIXIZDM-AOHITCTBSA-N	317.392	4.804	50	50	DJGA	
O=C(Cl)c1ccc(/C=C/c2ccc(C(=O)Cl)cc2)cc1	102314249	ZKXGEOSWQSVEBT-OWOJBTEDSA-N	305.160	4.615	50	50	DJGA	
CCOc1ccc(/C=C(/C#N)c2ccc(F)cc2)cc1Cl	444202	VNELMGGGYQVKOL-ZROIWOOFSA-N	301.748	4.942	50	50	DJGA	
COc1ccc(-n2cccc2/C=C(/C#N)c2ccc(F)cc2)cc1	15013357	ROVOMOMAUQGZAS-SSZFMOIBSA-N	318.351	4.689	50	50	DJGA	
O=C(Cl)c1cc(-c2cccs2)nc2ccc(Cl)cc12	6334894	NLYIGYOCUWDUDQ-UHFFFAOYSA-N	308.189	4.996	50	50	DJGA	
N#C/C(=C\c1ccc(O)cc1)Sc1nc2ccccc2s1	4821254	WNLTWMSADQUBKN-UKTHLTGXSA-N	310.403	4.659	50	50	DJGA	
CC(C)(C)[Si](C)(C)Oc1cc(Br)ccc1F	221224116	MYZLPXOXEGTPNL-UHFFFAOYSA-N	305.263	4.972	50	50	DJGA	
O=C(Cl)c1cccc(OCc2ccc(Cl)c(Cl)c2)c1	40451530	CPLMHKOJMQLVOM-UHFFFAOYSA-N	315.583	4.951	50	50	DJGA	
O=C(Cl)c1ccc(OCc2c(Cl)cccc2Cl)cc1	40451506	WEGJPSPWMUXRIO-UHFFFAOYSA-N	315.583	4.951	50	50	DJGA	
CCCCCCCCCC(=O)N/N=C/c1ccccc1OCC	100647893	KQKUWTXUYYDMOF-CAPFRKAQSA-N	318.461	4.676	50	50	DJGA	
CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	59412238	BEVHTMLFDWFAQF-UHFFFAOYSA-N	319.408	4.781	50	50	DJGA	
CC(C)(C)[Si](C)(C)OCc1ccc(Br)cc1N	170000440	ZLRUZQAWOYLYAS-UHFFFAOYSA-N	316.315	4.553	50	50	DJGA	
COc1ccccc1/C=C(/C#N)c1ccc(Br)cc1	401116	LRMRFFDJGHFZOL-UVTDQMKNSA-N	314.182	4.522	50	50	DJGA	
CCn1c(C)c(/C=C(/C#N)c2ccc(C#N)cc2)c2ccccc21	16162701	VLDLFFQUMLLPAY-PDGQHHTCSA-N	311.388	4.905	50	50	DJGA	
CC/C(=N\NC(=O)C1CCCCC1)C12CC3CC(CC(C3)C1)C2	6392411	HCKXXWYMEDGQAI-DYTRJAOYSA-N	316.489	4.665	50	50	DJGA	
CCOP(=O)(CCCCCCCBr)OCC	96308249	RWOSPHWPPFSFDO-UHFFFAOYSA-N	315.188	4.598	50	50	DJGA	in-vitro
O=[PH](c1ccc2ccccc2c1)c1ccc2ccccc2c1	115808504	AVYNHFVZHONTQU-UHFFFAOYSA-N	302.313	4.504	50	50	DJGA	
BrCc1cc2ccccc2cc1CBr	1621379	HSFRODBENVJLHS-UHFFFAOYSA-N	314.020	4.630	50	50	DJGA	
N#C/C(=C/c1cccnc1)c1nc(-c2ccc(Cl)cc2)cs1	4235645	FIIUHQMCJHIPLB-ZSOIEALJSA-N	323.808	4.923	50	50	DJGA	
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3cccnc3)nc12	40451308	ZOYHWHAHURNIAY-UHFFFAOYSA-N	317.175	4.638	50	50	DJGA	
C[C@H](Cl)c1cc(-c2ncc(C(F)(F)F)cc2Cl)no1	1385475	SKWKKARKERSUIB-YFKPBYRVSA-N	311.090	4.709	50	50	DJGA	
O=C(CBr)c1ccc(/N=N/c2ccccc2)cc1	6095696	ZXTGCMLCYPYCID-WUKNDPDISA-N	303.159	4.680	50	50	DJGA	
N#C/C(=C/c1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1	437457	AXGHTYMSIJELIE-ATVHPVEESA-N	300.317	4.812	50	50	DJGA	
CSc1ccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1	12341031	BMZCBDAQMBKVEQ-GXDHUFHOSA-N	305.406	4.657	50	50	DJGA	
COc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@@H](Cl)[C@@H]1Cl	100809065	AWOQBDWSBHNCDK-QBPKDAKJSA-N	305.204	4.501	50	50	DJGA	
CCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1	4067469	AYMRXRCYLSQJBC-SSZFMOIBSA-N	317.392	4.806	50	50	DJGA	
CCCOc1ccccc1/C=C(/C#N)c1nc2ccc(C)cc2[nH]1	22782013	NHUAGLQPALEKJX-VBKFSLOCSA-N	317.392	4.724	50	50	DJGA	
C[Si](C)(OC(c1ccccc1)c1ccccc1)c1ccccc1	169817342	CSPZZRIDXCYDBT-UHFFFAOYSA-N	318.492	4.905	50	50	DJGA	
C[C@H](O)[C@H]1CC[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C	214467146	QDFQHDWFYMRCJG-IMSKVBIZSA-N	312.570	4.974	50	50	DJGA	
c1ccc([P+](c2ccccc2)(c2ccccc2)C2CCC2)cc1	100441452	QVEATIDEAUFJCD-UHFFFAOYSA-N	317.392	4.533	50	50	DJGA	
Cc1cccc(C)c1NC(=O)O[C@@H]1C[C@H](Cl)CC[C@@H]1Cl	4793111	VIGOWEUNSHIZOT-FRRDWIJNSA-N	316.228	4.619	50	50	DJGA	
CC1(C)O[C@@]12[C@H]1C3=C([C@H](Cl)C=C[C@@H]3Cl)[C@H]2c2ccccc21	257346484	JSEYTPMVKKYTJC-XXKLXBPDSA-N	319.231	4.510	50	50	DJGA	
CC(C)COc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1	4978122	MDRTZDDZFAHDMD-WJDWOHSUSA-N	317.392	4.662	50	50	DJGA	
Cc1c(C=C(C#N)C#N)c2ccccc2n1Cc1ccccc1F	408919722	BSFKWPCATJIISP-UHFFFAOYSA-N	315.351	4.568	50	50	DJGA	
COc1ccc(Br)cc1O[Si](C)(C)C(C)(C)C	169904606	MQARBOIOUKKZCE-UHFFFAOYSA-N	317.299	4.842	50	50	DJGA	in-vitro
S=C=Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl	2536560	KYTZNXFOAWELBO-UHFFFAOYSA-N	318.616	4.626	50	50	DJGA	
Cc1cc(OC(=O)Nc2cccc3ccccc23)ccc1[N+](=O)[O-]	3086159	LJDNITBULHYEMY-UHFFFAOYSA-N	322.320	4.667	50	50	DJGA	
CC(C)(C)C(=O)/C(C#N)=C\c1ccc(OCc2ccccc2)cc1	17054957	MMJQFDHMXNQIEO-AQTBWJFISA-N	319.404	4.788	50	50	DJGA	
CC[C@@H](C)OC(=O)/C(C#N)=C\c1ccc(-c2ccc(C)cc2)o1	5061181	FGMVTVVXBHDOAP-VQCBNXJZSA-N	309.365	4.504	50	50	DJGA	
N#CC(C(=O)Nc1ccc(Cl)cc1Cl)=C1CCCCC1	6234887	DARDQLAYLKLSGH-UHFFFAOYSA-N	309.196	4.716	50	50	DJGA	
N#C/C(=C/c1cccc(Br)c1)c1ccc(F)cc1	401129	YGICATYLQDGAHK-JYRVWZFOSA-N	302.146	4.652	50	50	DJGA	
O=C(N/N=C/CCC1CCCCC1)c1cccc2ccccc12	4996912	YFZNQGVHURRSEA-RCCKNPSSSA-N	308.425	4.916	50	50	DJGA	
O=C(Cl)c1cc(-c2ccc(Cl)s2)nc2ccccc12	6342064	TXJFAGRDZKPZGA-UHFFFAOYSA-N	308.189	4.996	50	50	DJGA	
N#C/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1	4840473	OFLULEFYZIDHPE-WQRHYEAKSA-N	300.317	4.812	50	50	DJGA	
N#C/C(=C\c1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])cc1	15938466	JIKBYGHDSSESRZ-RVDMUPIBSA-N	316.316	4.518	50	50	DJGA	
N#C/C(=C/Nc1ccccc1)c1nc(-c2cccs2)cs1	100395776	ZRQNXKJIOPSGMC-BENRWUELSA-N	309.419	4.848	50	50	DJGA	
C/C=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1	49762608	GTDZRCHHWHXSRA-LPRJTOQXSA-N	303.365	4.514	50	50	DJGA	
CCOc1ccc(-c2cc(C(=O)Cl)c3ccccc3n2)cc1	6048269	HYHIOYVFORYNLR-UHFFFAOYSA-N	311.768	4.680	50	50	DJGA	
CCc1cccc2c(/C=C(/C#N)c3nc4ccccc4[nH]3)c[nH]c12	4453109	LQKQCLCJVATVEX-UVTDQMKNSA-N	312.376	4.671	50	50	DJGA	
C=C[C@H](c1ccccc1)[C@H](O)[C@@H](C)O[Si](C)(C)C(C)(C)C	169834693	GSSPQMSHGVMFGN-DJIMGWMZSA-N	306.522	4.727	50	50	DJGA	
CC1(C)CCC(C)(C)c2cc(C(=O)CBr)ccc21	167273	BWXPCWLVNVLIFR-UHFFFAOYSA-N	309.247	4.613	50	50	DJGA	in-vitro
N#C/C(=C/c1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1	4482941	FBMVQWGNIXUDBV-XFFZJAGNSA-N	314.175	4.934	50	50	DJGA	
CC1(C)C[C@@]2(C)CC=C[C@@]23[C@@H]1CC[C@@]3(C#N)O[Si](C)(C)C	169831133	CUZUHYLMZHOGAF-NRSFXHEJSA-N	303.522	4.893	50	50	DJGA	
C[C@H]1CCCC/C1=N/NC(=O)c1sc2ccccc2c1Cl	100335548	ANQSBXVPHRZJRQ-ORHXRLAQSA-N	320.845	4.851	50	50	DJGA	
COc1cccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)c1	6279250	YJRJMNGPMGIIHM-UHFFFAOYSA-N	311.768	4.598	50	50	DJGA	
BrCCCCCCCCCCBr	1693269	GTQHJCOHNAFHRE-UHFFFAOYSA-N	300.078	4.897	50	50	DJGA	in-vitro
BrCCCOc1ccccc1CCc1ccccc1	39317095	GNKQXFZLPWQNNB-UHFFFAOYSA-N	319.242	4.636	50	50	DJGA	
C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CBr	71784970	HTQUPSQXOWUIAK-RRMSZZPISA-N	313.238	4.925	50	50	DJGA	
ClC[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CCl	2173775	NJOYIQFJNZGTTD-MRLCAUJQSA-N	303.232	4.987	50	50	DJGA	
S=C=Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl	2538890	POMBMTWGHMAFKR-UHFFFAOYSA-N	318.616	4.626	50	50	DJGA	
COc1ccccc1-c1cc(C(=O)Cl)c2cc(C)ccc2n1	6279267	BPTZSBIOOAANKI-UHFFFAOYSA-N	311.768	4.598	50	50	DJGA	
Cc1ccc([C@@H](Br)C(=O)c2ccc(Cl)cc2)cc1	159753	DGZRBDCHGUEXDT-CQSZACIVSA-N	323.617	4.967	50	50	DJGA	in-vitro
Nc1cc(Cl)ccc1SSc1ccc(Cl)cc1N	1587752	XMIKJNSWZZMXKK-UHFFFAOYSA-N	317.266	4.957	50	50	DJGA	
CC[C@@H](Br)C(=O)N(c1ccccc1)c1ccccc1	74941502	BZNPLKRJWGUICK-OAHLLOKOSA-N	318.214	4.525	50	50	DJGA	
CCCCC/C(=N\NC(=O)Nc1ccccc1)c1ccccc1	12403634	GXGJRWREFVKRBH-DYTRJAOYSA-N	309.413	4.793	50	50	DJGA	
N#C/C(=C\c1c(Cl)cccc1Cl)c1ccc([N+](=O)[O-])cc1	70397	DWFAPUZCBPYRAR-DHZHZOJOSA-N	319.147	4.966	50	50	DJGA	
N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1ccc2ccccc2c1	4866647	NZTJYHFIPNUREJ-ZDLGFXPLSA-N	300.317	4.812	50	50	DJGA	
Cc1c(Cl)cccc1N/C=C(\C#N)c1nc2ccccc2[nH]1	13004810	AEPGQAYNOOPZJH-ZRDIBKRKSA-N	308.772	4.501	50	50	DJGA	
CC1(C)CC=C[C@]2(C)[C@@H]3CCO[C@H]3C(O[Si](C)(C)C)=C[C@H]12	169832550	ZYNMGSFEFIZDHO-GFOCRRMGSA-N	306.522	4.749	50	50	DJGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cccs3)n2)cc1	4010243	AQJDBWKEYCVPLY-UKTHLTGXSA-N	324.430	4.944	50	50	DJGA	
CCn1c(/C(C#N)=C/c2ccccc2Cl)nc2ccccc21	3899780	TWZWDJLAUIGVPN-SDNWHVSQSA-N	307.784	4.774	50	50	DJGA	
COc1cccc(/C=C(/C#N)c2cccc(F)c2)c1OC(C)C	4828999	DDRFBHCJBDAOIO-YBEGLDIGSA-N	311.356	4.686	50	50	DJGA	
CCc1ccc(-c2cc(C(=O)Cl)c3ccccc3n2)s1	6125224	MBXSSBGCMOHIRL-UHFFFAOYSA-N	301.798	4.905	50	50	DJGA	
CC(C)(C)[Si](C)(C)OCC(=O)O[Si](C)(C)C(C)(C)C	195787069	OKWFJWHUFDQPSE-UHFFFAOYSA-N	304.579	4.557	50	50	DJGA	
Cc1ccc([N+](=O)[O-])cc1/C=C(/C#N)c1nc2ccccc2s1	5041991	LGPMBPUHHTZYGR-JYRVWZFOSA-N	321.361	4.577	50	50	DJGA	
CC(C)(C)C1CCC(=NNC(=O)c2ccc(Cl)cc2)CC1	4372891	OOLAHBAYRHUKRC-UHFFFAOYSA-N	306.837	4.662	50	50	DJGA	
C[C@@H](Cl)c1cc(-c2ncc(C(F)(F)F)cc2Cl)no1	1385476	SKWKKARKERSUIB-RXMQYKEDSA-N	311.090	4.709	50	50	DJGA	
N#C/C(=C\c1ccc(Oc2ccccc2)o1)C(=O)c1ccccc1	4529546	ZUJXWKPISJDKPB-DTQAZKPQSA-N	315.328	4.862	50	50	DJGA	
C[C@H](C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1	4646319	DWKSWHOYZPOYLN-MQMKENTISA-N	322.433	4.811	50	50	DJGA	
N#C/C(=C/c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1	218378	GKLXWPVMTHZHRX-XFXZXTDPSA-N	317.175	4.539	50	50	DJGA	
N#C/C(=C/c1ccc(O)cc1)c1nc(-c2cccs2)cs1	4645084	JVHPYNKFIHYMPS-WQLSENKSSA-N	310.403	4.641	50	50	DJGA	
O=C(c1ccc(Cl)cc1)[C@@H](Br)c1ccccc1	159745	OBEFSOTWERFWSZ-ZDUSSCGKSA-N	309.590	4.659	50	50	DJGA	in-vitro
CC1=C(C#N)C(c2ccc(-c3ccc(C)cc3)o2)C(C#N)=C(C)N1	407597	LCPWNGHVJBVJEB-UHFFFAOYSA-N	315.376	4.537	50	50	DJGA	
C[C@@H](Br)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2	100073008	JYOVSTJYLZJQNY-HVHKSXCFSA-N	322.084	4.504	50	50	DJGA	
CC12c3ccccc3C(C)(c3ccccc31)[C@H](Cl)[C@H]2Cl	101016858	WSLULVYZRNOGCI-MRLCAUJQSA-N	303.232	4.840	50	50	DJGA	
CCCCOc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1	1791259	CFCQESVPWVJVLV-GHRIWEEISA-N	322.364	4.838	50	50	DJGA	
CC(C)(C)[Si](C)(C)Oc1cccc(F)c1Br	261494137	QRWWVIAKGKJEIK-UHFFFAOYSA-N	305.263	4.972	50	50	DJGA	
N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccccc1	544135	CFBDDKOOUIRCQZ-FOWTUZBSSA-N	316.316	4.919	50	50	DJGA	
FC(F)(F)c1cc(Cl)cc(Br)c1N=C=S	31829455	OSCCSYKVUFMXBH-UHFFFAOYSA-N	316.529	4.856	50	50	DJGA	
C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CBr	71784969	HTQUPSQXOWUIAK-WNRVHTHHSA-N	313.238	4.925	50	50	DJGA	
CC(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	73372017	CKFOWINHCJMUIT-UHFFFAOYSA-N	319.408	4.637	50	50	DJGA	
CC1(C)CC=C[C@]2(C)[C@@H]3CCO[C@H]3C(O[Si](C)(C)C)=C[C@@H]12	169832548	ZYNMGSFEFIZDHO-NOVWEMISSA-N	306.522	4.749	50	50	DJGA	
C[C@H]1CCC[C@@H](C)CN1C(=O)CCCC[C@H]1CCSS1	252514764	DMVOZYQMPNJXCS-ILXRZTDVSA-N	315.548	4.738	50	50	DJGA	
CC(C)c1ccccc1P(c1ccccc1)c1ccccc1	169668601	WNHCTMAXKKPOMK-UHFFFAOYSA-N	304.373	4.568	50	50	DJGA	
O=C(Cl)c1cc(-c2ccccc2)nc2c(Cl)cccc12	1593675	QVXMKYLRSHATRW-UHFFFAOYSA-N	302.160	4.934	50	50	DJGA	
COc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1OC	4867687	SESMMLQIIZFCLU-ODLFYWEKSA-N	315.372	4.921	50	50	DJGA	
O=C(N/N=C/c1ccc(-c2ccccc2)cc1)Nc1ccccc1	1583427	BBMPCXKMHUOTRU-RCCKNPSSSA-N	315.376	4.509	50	50	DJGA	
O=C(CCl)N1c2ccccc2Sc2ccc(Cl)cc21	91959	FXCKKLUGQMWBDD-UHFFFAOYSA-N	310.205	4.708	50	50	DJGA	
C[C@H](Br)[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2	306863359	JYOVSTJYLZJQNY-HGCLJGPKSA-N	322.084	4.504	50	50	DJGA	
C[C@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)Cl	40451348	WYXOCFRLAKSQBU-ZDUSSCGKSA-N	302.801	4.545	50	50	DJGA	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1	4262773	ZOOMGSGAWFAUPJ-YRNVUSSQSA-N	314.175	4.934	50	50	DJGA	
C=C(C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100492658	CSAVFKISXLZGEK-UHFFFAOYSA-N	317.392	4.557	50	50	DJGA	
C/C(CC(C)C)=N/NC(=O)c1sc2ccccc2c1Cl	4610340	FOBBVLNICRZUTB-YVLHZVERSA-N	308.834	4.707	50	50	DJGA	
N#C/C(=C/c1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1	4852669	KGDRXPRRXWGHMX-PDGQHHTCSA-N	300.317	4.812	50	50	DJGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3cc(C)c(C)cc3C)nc2c1	4149820	FMEUVILWPUQDRG-LICLKQGHSA-N	301.393	4.861	50	50	DJGA	
Cc1nc2ccc(OC(F)(F)F)cc2c(Cl)c1CCCl	1399527	ZLXSQBSDVAOSBM-UHFFFAOYSA-N	324.129	4.877	50	50	DJGA	
N#C/C(=C\c1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1	134957	YERJUASONIYYRB-XYOKQWHBSA-N	317.175	4.539	50	50	DJGA	
C[C@@H]1CCCC/C1=N/NC(=O)c1sc2ccccc2c1Cl	100335543	ANQSBXVPHRZJRQ-RTEFUZQYSA-N	320.845	4.851	50	50	DJGA	
COc1ccc(/C=C(\C#N)c2ccc(Br)cc2)cc1	75420	CRCZMXPHIXPEHL-GXDHUFHOSA-N	314.182	4.522	50	50	DJGA	
N#C/C(=C/c1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1	12393020	SXIDKFMUZLWDAY-SDQBBNPISA-N	319.147	4.966	50	50	DJGA	
CC1(C)OC12[C@H]1C3=C([C@H](Cl)C=C[C@H]3Cl)[C@H]2c2ccccc21	257346483	JSEYTPMVKKYTJC-CZPYZCIJSA-N	319.231	4.510	50	50	DJGA	
N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1ccccc1F	4739779	VZEKIOBQJRGALV-VKAVYKQESA-N	306.384	4.880	50	50	DJGA	
BrCc1cc2cccc(Br)c2s1	255187207	BWOGIRNEDFXWCA-UHFFFAOYSA-N	306.022	4.559	50	50	DJGA	
C[C@@H]1CCC[C@@H](C)N(C(=O)CCCC[C@H]2CCSS2)C1	252514766	DMVOZYQMPNJXCS-KFWWJZLASA-N	315.548	4.738	50	50	DJGA	
N#C/C(=C/c1ccc(C(=O)O)cc1)c1ccc(Cl)c(Cl)c1	16361732	HHDUJLJILKFDJM-QPEQYQDCSA-N	318.159	4.756	50	50	DJGA	
C[C@H]1CCC[C@@H](C)CN1C(=O)CCCC[C@@H]1CCSS1	170639054	DMVOZYQMPNJXCS-QLFBSQMISA-N	315.548	4.738	50	50	DJGA	
C[C@H]1CCCC[C@@H]1OP(=O)(c1ccccc1)c1ccccc1	100696657	NZVFXIIZKAIPKD-LPHOPBHVSA-N	314.365	4.511	50	50	DJGA	
Cc1oc(-c2ccc(OC(F)(F)F)cc2)cc1C(=O)Cl	255188981	MXJDZGOQOSDCLK-UHFFFAOYSA-N	304.651	4.533	50	50	DJGA	
C[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1CBr	71784967	HTQUPSQXOWUIAK-BASVNZDBSA-N	313.238	4.925	50	50	DJGA	
Cc1cccc(C)c1NC(=O)O[C@@H]1C[C@@H](Cl)CC[C@@H]1Cl	4793117	VIGOWEUNSHIZOT-RWMBFGLXSA-N	316.228	4.619	50	50	DJGA	
ClC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1CCl	2173773	NJOYIQFJNZGTTD-VYMRPNJYSA-N	303.232	4.987	50	50	DJGA	
C[C@@H](C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1	4646318	DWKSWHOYZPOYLN-PVGUKEHMSA-N	322.433	4.811	50	50	DJGA	
CC(C)CN(Cc1ccc(Cl)s1)C(=O)/C=C/[C@H](C)Cl	1875336793	HOAWZBUEUQTLGN-ZPMKCOPCSA-N	320.285	4.570	50	50	DJGA	
COc1ccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)cc1	6318398	QYGJZSRWTOMMPH-UHFFFAOYSA-N	311.768	4.598	50	50	DJGA	
COc1cccc(/C=C(\C#N)c2nc(-c3cccs3)cs2)c1	4020986	YDCOFEVZSURXGP-MDWZMJQESA-N	324.430	4.944	50	50	DJGA	
FC(F)(F)c1cc(Br)cc(Cl)c1N=C=S	31829454	IXXWLFBQGCLWMF-UHFFFAOYSA-N	316.529	4.856	50	50	DJGA	
FC(F)(F)[C@H](Br)c1cc(Cl)cc(Cl)c1	219258748	WGCJPCOBAJCKHX-SSDOTTSWSA-N	307.924	4.992	50	50	DJGA	
CCOC(=O)c1c(N=C=S)sc(C)c1-c1ccccc1	2537452	ZSNJPZUOQCYMNP-UHFFFAOYSA-N	303.408	4.635	50	50	DJGA	
N#C/C(=C/Nc1ccc(F)cc1)c1nc(-c2ccccc2)cs1	100589017	ULTIKQOGMZNCMM-KAMYIIQDSA-N	321.380	4.926	50	50	DJGA	
N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1	537925	MKBFKHCPBIFXBP-NTCAYCPXSA-N	316.316	4.919	50	50	DJGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3cccnc3)n2)c(C)c1	3996165	BTDHAFJAJUSADP-CXUHLZMHSA-N	317.417	4.886	50	50	DJGA	
CCC(C)(C)C1CCC(=C(C#N)C(=O)NCc2ccccc2)CC1	17066507	GVLSIOTYPPVORQ-UHFFFAOYSA-N	324.468	4.749	50	50	DJGA	
CCCCO[Si](OCCCC)(OCCCC)OCCCC	169743165	UQMOLLPKNHFRAC-UHFFFAOYSA-N	320.546	4.689	50	50	DJGA	in-vitro
C=CCOc1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1	4755490	OGAPVTJGKBLFMK-NTCAYCPXSA-N	318.401	4.925	50	50	DJGA	
O=CC1=C(c2ccccc2)Oc2ccccc2[C@@H]1c1ccccc1	1234783	OBQFMXJVCSSDCG-NRFANRHFSA-N	312.368	4.821	50	50	DJGA	
C[C@H](O)[C@H]1CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C	195831401	QDFQHDWFYMRCJG-ULQWZQFMSA-N	312.570	4.974	50	50	DJGA	
Cc1cccc(C)c1NC(=O)O[C@@H]1C[C@@H](Cl)CC[C@H]1Cl	254432837	VIGOWEUNSHIZOT-YNEHKIRRSA-N	316.228	4.619	50	50	DJGA	
CO[C@H]1CC[C@]2(CCC[C@@H]2O[Si](C)(C)C(C)(C)C)S1	169835993	WKDZEVCUOKEMPE-GUTXKFCHSA-N	302.556	4.799	50	50	DJGA	
C/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	98174832	BMCPTAFSDADFNW-NSCUHMNNSA-N	317.392	4.557	50	50	DJGA	
Cc1ccc([C@H](Br)C(=O)c2ccc(Cl)cc2)cc1	3132535	DGZRBDCHGUEXDT-AWEZNQCLSA-N	323.617	4.967	50	50	DJGA	in-vitro
CCCCN1C(=CC=C(C#N)C#N)N(CCCC)c2ccccc21	685944230	FEJLYJORSFHOQC-UHFFFAOYSA-N	320.440	4.728	50	50	DJGA	
O=C(N/N=C/c1cccc2ccccc12)c1cccc2ccccc12	292608	ZYADGOOEUXSWSF-HZHRSRAPSA-N	324.383	4.757	50	50	DJGA	
O=C(Cl)c1cc(Cl)ccc1OCc1ccccc1Cl	40451544	VEUGFYPLBCULEU-UHFFFAOYSA-N	315.583	4.951	50	50	DJGA	
FC(F)(F)c1ccc(CBr)c(C(F)(F)F)c1	2539340	SWFFFUJOWAJJCH-UHFFFAOYSA-N	307.031	4.619	50	50	DJGA	
CC[C@@H](C)Oc1ccccc1/C=C(\C#N)c1nc2ccccc2[nH]1	4978144	DPQULEACIXIZDM-RGHBXIHOSA-N	317.392	4.804	50	50	DJGA	
C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1CBr	71784968	HTQUPSQXOWUIAK-GUUKOKDOSA-N	313.238	4.925	50	50	DJGA	
CCC1(CC)Cc2ccccc2/C(=C(/C#N)c2ccccc2)N1	4854590	LNESIBMQBHSVCS-FMQUCBEESA-N	302.421	4.783	50	50	DJGA	
CC(C)(Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)Cl	40451406	BTLAPTGCAGCZKC-UHFFFAOYSA-N	316.828	4.935	50	50	DJGA	
O=C(CCl)N(c1ccccc1)c1c(Cl)cccc1Cl	4834358	BPEUHDIEZQWRGC-UHFFFAOYSA-N	314.599	4.897	50	50	DJGA	
N#C/C(=C\Nc1ccccc1)c1nc(-c2ccccc2)cs1	272878	KCAZBQNNAPOJPY-NTCAYCPXSA-N	303.390	4.787	50	50	DJGA	
COc1ccc(Cl)cc1/C=C(\C#N)c1nc2ccc(C)cc2[nH]1	4978969	YQBIBBURWPAJBT-MDWZMJQESA-N	323.783	4.598	50	50	DJGA	
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3ccccn3)nc12	40451315	RFCZIWNOSOHHOU-UHFFFAOYSA-N	317.175	4.638	50	50	DJGA	
C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(C)c(C)c1	4948939	JRXAVVXECFQRHC-CJLVFECKSA-N	316.404	4.611	50	50	DJGA	
COc1ccc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)cs2)o1	4976555	SVZNBBJJIPPYJR-ZROIWOOFSA-N	322.389	4.784	50	50	DJGA	
CCCCCCCCCCC/C=N/NC(=O)c1ccncc1	97943426	BIWVRABQIYKHKE-XSFVSMFZSA-N	303.450	4.718	50	50	DJGA	
O=C(Cl)c1cc(-c2cccs2)nc2c(Cl)cccc12	6335075	LUTIDETXSKYGJJ-UHFFFAOYSA-N	308.189	4.996	50	50	DJGA	
COc1ccccc1/C=C(\C#N)c1ccc(-n2cccc2)cc1	1390699	BCLWFCFUEDKSQU-NBVRZTHBSA-N	300.361	4.550	50	50	DJGA	
Cc1c(N)cc(S(F)(F)(F)(F)F)cc1Br	97950027	XSYYPBOICDHOED-UHFFFAOYSA-N	312.101	4.997	50	50	DJGA	
BrCc1cc2ccc(Br)cc2s1	116448500	HEGQUHMRICIJNP-UHFFFAOYSA-N	306.022	4.559	50	50	DJGA	
C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](c2ccncc2N)C1	202911708	HNURBQJQUBJECZ-ZNMIVQPWSA-N	320.553	4.958	50	50	DJGA	
N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1	5732713	FTIRALXFEHSHDR-FOWTUZBSSA-N	316.316	4.919	50	50	DJGA	
CCOc1ccccc1NC(=O)C(C#N)=C1CCCCCCC1	5980616	NVANQDLITIGXJG-UHFFFAOYSA-N	312.413	4.588	50	50	DJGA	
CN(C)c1ccccc1SSc1ccccc1N(C)C	71769248	CUJVJSHQWHWQIM-UHFFFAOYSA-N	304.484	4.618	50	50	DJGA	
CC(C)(CO[Si](C)(C)C(C)(C)C)c1ccc(C(=O)O)cc1	200999798	DGUFRXXOEYARSY-UHFFFAOYSA-N	308.494	4.684	50	50	DJGA	in-vitro
N#CC(=Cc1cccnc1)c1nc(-c2ccc(Cl)cc2)cs1	1857797424	FIIUHQMCJHIPLB-UHFFFAOYSA-N	323.808	4.923	50	50	DJGA	
O=C=NC1(c2ccccc2)c2ccccc2C=Cc2ccccc21	4530532	VHHXZIVUENPGDE-UHFFFAOYSA-N	309.368	4.798	50	50	DJGA	
N#C/C(=C/c1ccc(N2CCCC2)cc1F)c1ccc(F)cc1	5068279	APNQDVTUVNJSLM-WJDWOHSUSA-N	310.347	4.629	50	50	DJGA	
ClC[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1CCl	101010207	NJOYIQFJNZGTTD-OQSMONGASA-N	303.232	4.987	50	50	DJGA	
CCN1/C(=C/C2=CC(=C(C#N)C#N)CC2)C=Cc2cc(C)ccc21	685944421	JPJCPVBCTQLMGL-UDWIEESQSA-N	313.404	4.796	50	50	DJGA	
COc1cccc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)c1	4010818	BFBNPGOGZYOEOA-MHWRWJLKSA-N	318.401	4.883	50	50	DJGA	
[C-]#[N+][C@@H](c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C)cc1	95686555	RHYRPXMKRMBYNK-LJQANCHMSA-N	321.401	4.540	50	50	DJGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3ccco3)n2)cc1	4020277	BOUOSINHAVDHBN-GXDHUFHOSA-N	322.389	4.866	50	50	DJGA	
N#C/C(=C\c1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1	401142	QSISEYQVHGQWSQ-LFYBBSHMSA-N	318.159	4.786	50	50	DJGA	
COc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@H](Cl)[C@H]1Cl	229834393	AWOQBDWSBHNCDK-NCOADZHNSA-N	305.204	4.501	50	50	DJGA	
O=C(c1ccc(Cl)cc1)[C@H](Br)c1ccccc1	159746	OBEFSOTWERFWSZ-CYBMUJFWSA-N	309.590	4.659	50	50	DJGA	in-vitro
N#C/C(=C\c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1	256404	KPQNIUBOLPREIB-KPKJPENVSA-N	319.147	4.966	50	50	DJGA	
O=C(NN=C1CCCCCCCCCCC1)c1ccc(O)cc1	299936	VUNKHFOQAQFYDI-UHFFFAOYSA-N	316.445	4.783	50	50	DJGA	
O=C(NNc1ccccc1)c1cc(-c2ccccc2)ccc1Cl	111553798	HOWHKWKXYZMYRW-UHFFFAOYSA-N	322.795	4.764	50	50	DJGA	
CC(C)(C)c1ccc(C(=O)Nc2ccc(SC#N)cc2)cc1	613742	HEZSLFYPPDJCTA-UHFFFAOYSA-N	310.422	4.810	50	50	DJGA	
CCc1ccc(N)c(SSc2cc(CC)ccc2N)c1	34926247	YSCMDXQRKZBZFR-UHFFFAOYSA-N	304.484	4.775	50	50	DJGA	
CCc1cccc2c(C(=O)Cl)cc(-c3cccs3)nc12	40457197	ZEGJRJLMFYRVBO-UHFFFAOYSA-N	301.798	4.905	50	50	DJGA	
Cc1ccsc1/C=C(\C#N)C(=O)Nc1cccc(Cl)c1C	446169	KSXKTEVNJPTFNU-XYOKQWHBSA-N	316.813	4.564	50	50	DJGA	
O=C(Cl)c1cc(Cl)ccc1OCc1ccc(Cl)cc1	40451551	PMXQGGGALMJOJS-UHFFFAOYSA-N	315.583	4.951	50	50	DJGA	
COc1cc(Cl)c(/C=C(/C#N)c2cccc(C)c2)cc1OC	4840245	SHHGTAKKRJBTRN-NVNXTCNLSA-N	313.784	4.730	50	50	DJGA	
CCOc1ccc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)o1	4976569	FJPWFPHFXKNOGG-UVTDQMKNSA-N	322.389	4.866	50	50	DJGA	
[C-]#[N+]C(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OC)cc1)[N+]#[C-]	72110299	VJKZMXOJMQCHRI-AXPXABNXSA-N	316.360	4.924	50	50	DJGA	
CC(C)c1ccc(/C=C(\C#N)c2nc3ccccc3n2C)cc1	4136578	JYCCVACGEDOVBO-SFQUDFHCSA-N	301.393	4.761	50	50	DJGA	
CC(C)(C)c1ccc(CBr)c(Br)c1	72232913	QENZHAWZLQTEIL-UHFFFAOYSA-N	306.041	4.642	50	50	DJGA	
O=C(Cl)c1cc(-c2ccccc2Cl)nc2ccccc12	6342192	ZLWMDSNCWWZOLQ-UHFFFAOYSA-N	302.160	4.934	50	50	DJGA	
COc1cccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)c1	6318414	KFXSOTGDPVOMDG-UHFFFAOYSA-N	311.768	4.598	50	50	DJGA	
C=C[C@@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1	169836103	GLXJYDUCUGUTCJ-INIZCTEOSA-N	322.521	4.788	50	50	DJGA	
COc1cccc(-c2csc(/C(C#N)=C/c3ccc(C)o3)n2)c1	5061205	IEPYCUYWYQJKQJ-NTEUORMPSA-N	322.389	4.784	50	50	DJGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccccc1O	102302778	DJDDAGSFDDOTRY-CAPFRKAQSA-N	318.461	4.763	50	50	DJGA	
BrCc1ccc2ccc(CBr)cc2c1	100259807	FJSRQBBGMVBGHK-UHFFFAOYSA-N	314.020	4.630	50	50	DJGA	
CC1CCC(=NNC(=O)c2sc3ccccc3c2Cl)CC1	290504	QLNOMCFUQNDTCH-UHFFFAOYSA-N	320.845	4.851	50	50	DJGA	
COc1ccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)cc1	6279220	UUGWRILBSRYAQR-UHFFFAOYSA-N	311.768	4.598	50	50	DJGA	
Cc1c(C(=O)Nc2ccc(SC#N)cc2)oc2ccccc12	11666747	RAGCFGNBWIRTPL-UHFFFAOYSA-N	308.362	4.567	50	50	DJGA	
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3ccncc3)nc12	40451301	WMLGQGWIAJTGGA-UHFFFAOYSA-N	317.175	4.638	50	50	DJGA	
FC(F)(F)[C@@H](Br)c1cc(Cl)cc(Cl)c1	219258699	WGCJPCOBAJCKHX-ZETCQYMHSA-N	307.924	4.992	50	50	DJGA	
O=C(Cl)c1ccccc1OCc1cccc(C(F)(F)F)c1	40451571	AFHGTRVWGPOFLP-UHFFFAOYSA-N	314.690	4.663	50	50	DJGA	
Cc1cc(/C=C(/C#N)c2ccc(F)cc2)c(C)n1-c1ccccn1	16294424	BQDHOMYFEARWHO-PDGQHHTCSA-N	317.367	4.692	50	50	DJGA	
N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1	5051194	WHLNMNIEBYREDM-SSZFMOIBSA-N	310.372	4.863	50	50	DJGA	
O=CC1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1	1234784	OBQFMXJVCSSDCG-OAQYLSRUSA-N	312.368	4.821	50	50	DJGA	
BrCc1ccc2ccccc2c1CBr	2172754	FONHMGXRXCPGMD-UHFFFAOYSA-N	314.020	4.630	50	50	DJGA	
C[C@H](Br)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2	100073010	JYOVSTJYLZJQNY-RSUGOBJVSA-N	322.084	4.504	50	50	DJGA	
N#C/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1	2859498	SXQDYSTWJCNSLJ-GHXNOFRVSA-N	319.147	4.966	50	50	DJGA	
BrCCCc1ccc(OCc2ccccc2)cc1	74938015	IBZKTVPDAHUHSV-UHFFFAOYSA-N	305.215	4.593	50	50	DJGA	
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)Cl	2527530	WVMYXWKDDPTUEN-UHFFFAOYSA-N	305.708	4.516	50	50	DJGA	
CC(C)(C)[Si](C)(C)Oc1cc(C(=O)O)cc2ccccc12	169990737	DPISPHNFBRNEGA-UHFFFAOYSA-N	302.446	4.922	50	50	DJGA	in-vitro
C=C[P+](Cc1ccccc1)(c1ccccc1)c1ccccc1	100696762	PKFFPJVIHAPQCA-UHFFFAOYSA-N	303.365	4.999	50	50	DJGA	
CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCl)cc2)cc1	3151914	ZUUFFGBKCGADPD-UHFFFAOYSA-N	317.816	4.954	50	50	DJGA	
N#C/C(=C/c1ccc(Br)o1)c1ccc(Cl)cc1	4743111	RQKCDOZQMFVQOP-YFHOEESVSA-N	308.562	4.760	50	50	DJGA	
CCOc1ccccc1-c1cc(C(=O)Cl)c2ccccc2n1	6048708	AXHZRMDYCNVONK-UHFFFAOYSA-N	311.768	4.680	50	50	DJGA	
N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1cccc(F)c1	4757649	CZTIOVCKDBBBOI-AQTBWJFISA-N	306.384	4.880	50	50	DJGA	
C[Si](Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1	169992044	DRXHEPWCWBIQFJ-UHFFFAOYSA-N	322.436	4.792	50	50	DJGA	
Cc1ccc2c(C(=O)Cl)cc(-c3cccs3)nc2c1C	40457212	WTYCCYNUMGROBM-UHFFFAOYSA-N	301.798	4.959	50	50	DJGA	
C=CCN1/C(=C/C=C/C=C/C=C(C#N)C#N)C=Cc2ccccc21	685944558	WTVCYDKPQURGBF-NFIRIOKKSA-N	311.388	4.676	50	50	DJGA	
Cc1ccc(-c2csc(/C(C#N)=C\c3cccnc3)n2)cc1	4991954	LJXVVRLOGJFZNE-SXGWCWSVSA-N	303.390	4.578	50	50	DJGA	
CCc1ccc2nc(-c3cccs3)cc(C(=O)Cl)c2c1	40451317	FVCCQQVZWYJFGG-UHFFFAOYSA-N	301.798	4.905	50	50	DJGA	
CCCC/C(=N\NC(=O)c1cccc(Cl)c1)c1ccccc1	16512128	GODNGLWWEBRKJB-LVZFUZTISA-N	314.816	4.664	50	50	DJGA	
C[C@@H]1CCCC[C@@H]1OP(=O)(c1ccccc1)c1ccccc1	100696653	NZVFXIIZKAIPKD-APWZRJJASA-N	314.365	4.511	50	50	DJGA	
O=C(Cl)c1cc(-c2ccccc2)nc2ccc(Cl)cc12	6341033	FKYJVJZXDKGVDO-UHFFFAOYSA-N	302.160	4.934	50	50	DJGA	
N#C/C(=C\c1c(Cl)cccc1Cl)c1nc2ccccc2[nH]1	4149583	HWKSRYZZIQPFOK-CSKARUKUSA-N	314.175	4.934	50	50	DJGA	
CO[C@H]1CC[C@@]2(CCC[C@@H]2O[Si](C)(C)C(C)(C)C)S1	169835990	WKDZEVCUOKEMPE-GZBFAFLISA-N	302.556	4.799	50	50	DJGA	
C[C@@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)Cl	40451349	WYXOCFRLAKSQBU-CYBMUJFWSA-N	302.801	4.545	50	50	DJGA	
Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C\c1ccc(F)c(F)c1	213613390	AYRKCJUDNTYBPW-JYRVWZFOSA-N	322.314	4.544	50	50	DJGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OCC)cc1	102301072	NQEDWHHZYIDRFI-CAPFRKAQSA-N	318.461	4.676	50	50	DJGA	
O=C(Cl)c1ccccc1OCc1ccc(Cl)cc1Cl	40451556	GSPQXABGJAJFFS-UHFFFAOYSA-N	315.583	4.951	50	50	DJGA	
COc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)c(OC)c1C	12363016	BZSFGUPBMJQKJK-GDNBJRDFSA-N	313.784	4.730	50	50	DJGA	
Br[C@H]1c2cccc3cccc(c23)[C@@H]1Br	1767994	FHGUOMIZSATHCO-RYUDHWBXSA-N	312.004	4.725	50	50	DJGA	
FC(F)(F)c1cc(Cl)c(N=C=S)c(Br)c1	15444479	QELJPSVIUGXLOF-UHFFFAOYSA-N	316.529	4.856	50	50	DJGA	
CCCCc1ccc(NC(=O)/C(C#N)=C/c2ccccc2)cc1	1768613	BRYJIEADDZAFEV-NBVRZTHBSA-N	304.393	4.575	50	50	DJGA	
Clc1cc(Cl)c(CBr)cc1Br	114357443	AWBINDPZTLKWMF-UHFFFAOYSA-N	318.823	4.651	50	50	DJGA	
CSC1=C(C#N)[C@@H](c2ccccc2)C=C(c2ccccc2)N1	1206078	GVRKPXNWZJGQHN-MRXNPFEDSA-N	304.418	4.513	50	50	DJGA	
Cc1ccc(-n2cccc2/C=C(/C#N)c2ccc(F)cc2)cc1	4739641	DCWCSUWSYQGQHH-LGMDPLHJSA-N	302.352	4.989	50	50	DJGA	
O=C(NN=Cc1c2ccccc2cc2ccccc12)c1ccccc1	254827326	QUYNMUOXPCAKME-UHFFFAOYSA-N	324.383	4.757	50	50	DJGA	
Cc1cc(/C=C(/C#N)c2cccc(C(F)(F)F)c2)c(C)n1C	15769331	IQAVZTBPZBSNOU-NVNXTCNLSA-N	304.315	4.725	50	50	DJGA	
COc1ccccc1/C=C(/C#N)Sc1nc2ccccc2s1	16228306	PKMZLHNHVNHFAH-RAXLEYEMSA-N	324.430	4.962	50	50	DJGA	
Cc1cc(/C=C(/C#N)c2cccc(F)c2)c(C)n1-c1cccnc1	13616255	SHQIVXLHSPWONZ-ZDLGFXPLSA-N	317.367	4.692	50	50	DJGA	
CC12c3ccccc3C(C)(c3ccccc31)[C@@H](Cl)[C@@H]2Cl	101016867	WSLULVYZRNOGCI-VYMRPNJYSA-N	303.232	4.840	50	50	DJGA	
CCCCC/C(=N\NC(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1ccccc1	253388593	XKTZGTIOKINIRP-XEXLSTNISA-N	312.457	4.523	50	50	DJGA	
CCN(CC)c1ccc(/C=C(/C#N)c2cccc(F)c2)c(OC)c1	12393081	FUSDMZBDHQVJJB-BOPFTXTBSA-N	324.399	4.745	50	50	DJGA	
CC[Si](CC)(CC)OCC(=O)CO[Si](CC)(CC)CC	220795402	OHMNSGUPUVYVFG-UHFFFAOYSA-N	318.606	4.599	50	50	DJGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)o1	6278994	LYLPNGVLDSFNIY-UHFFFAOYSA-N	306.148	4.836	50	50	DJGA	
COc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@@H](Cl)[C@H]1Cl	100809062	AWOQBDWSBHNCDK-VQHPVUNQSA-N	305.204	4.501	50	50	DJGA	
Br[C@H]1c2cccc3cccc(c23)[C@H]1Br	100820998	FHGUOMIZSATHCO-TXEJJXNPSA-N	312.004	4.725	50	50	DJGA	
N#CC(C(=O)Nc1ccc(Cl)cc1)=C1CCCCCCC1	6402496	GGRUGLLUNAGUKK-UHFFFAOYSA-N	302.805	4.843	50	50	DJGA	
COc1ccc2[nH]c(/C(C#N)=C\c3ccc(C(C)C)cc3)nc2c1	4755408	FPOQIHAGBICCCU-YBEGLDIGSA-N	317.392	4.759	50	50	DJGA	
FC(F)(F)c1cc(CBr)cc(C(F)(F)F)c1	2166930	ATLQGZVLWOURFU-UHFFFAOYSA-N	307.031	4.619	50	50	DJGA	
O=C(Cl)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F	2564948	FOMUAOFXECJYNX-UHFFFAOYSA-N	309.070	4.998	50	50	DJGA