smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N#C/C(=C\N(CCS(=O)(=O)c1ccc(Cl)cc1)Cc1cccs1)S(=O)(=O)c1cccs1	3083140	GWGREFDCLMCEAS-XDJHFCHBSA-N	513.087	4.578	50	30	KJGC	
CSCC[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	95696351	LYBKRYRDEMATEG-MRXNPFEDSA-N	611.508	4.604	50	30	KJGC	
N#CN=C(SC[C@H](Br)CBr)SC[C@H](Br)CBr	100190974	LIHVYIJZAPOEDI-RNFRBKRXSA-N	517.932	4.607	50	30	KJGC	
C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1	195767152	JDLPYWQTHJDXFQ-UHFFFAOYSA-N	516.996	4.883	50	30	KJGC	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@@H](I)[Si]12OCCN(CCO1)CCO2	195790560	XBDVKTKILQXMOM-QMMMGPOBSA-N	647.242	4.776	50	30	KJGC	
C[S@](=O)(=N/C=C(\C#N)S(=O)(=O)c1cccs1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	2143067	MNFPTEYLXRSVQF-OHBRYSKOSA-N	507.014	4.916	50	30	KJGC	
COc1c2c(nc3c1C(=O)N(C(=O)OC(C)(C)C)[C@@H]1C3=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]31)OCO2	2265352191	VDFVTWIJBPFDKP-ZRRCRCOKSA-N	576.719	4.886	50	30	KJGC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2	888086850	ZLUUPZXOPGORNG-MRXILRCASA-N	784.394	4.916	50	30	KJGC	
O=[P@@](Cl)(OC[C@H](Br)CBr)OC[C@@H](Br)CBr	256088958	DVASKQOEUNSJHT-DMZWFUEHSA-N	516.186	4.683	50	30	KJGC	
COc1cc(CCC(=O)NNC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(OC)c1OC	8629122	ZDORXLPGIJAKTM-UHFFFAOYSA-N	525.471	4.700	50	30	KJGC	
Nc1c(C(=O)NNC(=S)NCc2ccccc2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12	8636721	DGZFXQKDCFLANQ-UHFFFAOYSA-N	510.648	4.917	50	30	KJGC	
O=C(NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnn(-c2ccccc2)c1C(F)(F)F	2142974	ZCPICRAGXKJROS-UHFFFAOYSA-N	546.371	4.552	50	30	KJGC	
O=C(CBr)N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O	85548668	AGUVIBCJWRFUTQ-ZDUSSCGKSA-N	771.909	4.505	50	30	KJGC	
O=C(NNS(=O)(=O)c1ccccc1Cl)c1sccc1OCc1ncc(C(F)(F)F)cc1Cl	3137885	JUMSSZHDFBYHHX-UHFFFAOYSA-N	526.345	4.671	50	30	KJGC	
CCCC(=O)OCC/C(SS/C(CCOC(=O)CCC)=C(\C)N(C=O)Cc1cnc(C)nc1N)=C(/C)N(C=O)Cc1cnc(C)nc1N	4215023	YMEBNAABDXLAJE-GPAWKIAZSA-N	702.904	4.976	50	30	KJGC	in-man
CCCCOCCOCCO[Si](OCCOCCOCCCC)(OCCOCCOCCCC)OCCOCCOCCCC	198445892	FVSXWILZFZQWRB-UHFFFAOYSA-N	672.970	4.822	50	30	KJGC	
O=C(NN=Cc1c[nH]nc1-c1ccc(F)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	254790898	GHDKMVRTDLXVQC-UHFFFAOYSA-N	504.362	4.862	50	30	KJGC	
CSCC[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N/N=C/c1ccc(Cl)cc1	3083089	XJNHVTGQLNUGGO-MFYUCYCASA-N	561.957	4.928	50	30	KJGC	
Cc1cn([C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C3N(c4ccccc4)CCN3c3ccccc3)O2)c(=O)[nH]c1=O	195934986	BXGVFHNVIRIZML-NXCFDTQHSA-N	548.760	4.876	50	30	KJGC	
C=CCOC(OCC=C)C(OCCC[Si](OCC)(OCC)OCC)OCCC[Si](OCC)(OCC)OCC	198030141	JGYDFIZRHREKJO-UHFFFAOYSA-N	582.880	4.954	50	30	KJGC	
CCCCCCCCCCCCS(=O)(=O)/C(C#N)=C/C=C1/SCCN1CCCS(=O)(=O)O	100311619	PNTSNCNTHVKZJH-JFMUQQRKSA-N	506.756	4.898	50	30	KJGC	
CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@@H](O)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O1	196096702	KKVNZKGAGONXRO-GSEOLPGOSA-N	541.838	4.601	50	30	KJGC	
C[S@@](=O)(=N/C=C(\C#N)S(=O)(=O)c1cccs1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	12367229	MNFPTEYLXRSVQF-JXYCVHPFSA-N	507.014	4.916	50	30	KJGC	
CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@@]2(CC[C@@H]1C)CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C	95615663	RFCWHQNNCOJYTR-IRCAEPKSSA-N	766.966	4.785	50	30	KJGC	in-vivo
N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)c1=O	1034632	REFPBSAQUXRFAW-UHFFFAOYSA-N	549.443	4.774	50	30	KJGC	
N#CN=C(SC[C@@H](Br)CBr)SC[C@@H](Br)CBr	100190984	LIHVYIJZAPOEDI-BQBZGAKWSA-N	517.932	4.607	50	30	KJGC	
C=C(C)C(=O)OCCOP(=O)(OC[C@H](Br)CBr)OC[C@H](Br)CBr	109731426	BSDALERRLFGFKK-GHMZBOCLSA-N	609.868	4.580	50	30	KJGC	
CC1(C)C[C@@H](N=C=O)C[C@@](C)(CN(CCOCCN(C[C@@]2(C)C[C@@H](N=C=O)CC(C)(C)C2)C(=O)O)C(=O)O)C1	223614854	JUEPPKYMIQDVOR-BFHHXVSESA-N	550.697	4.805	50	30	KJGC	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[C@H](I)[Si]12OCCN(CCO1)CCO2	195790561	XBDVKTKILQXMOM-MRVPVSSYSA-N	647.242	4.776	50	30	KJGC	
COc1ccccc1-c1nnc(SCC(=O)NNC(=S)Nc2ccc(C)c(C)c2)n1-c1ccccc1	8649196	GHVOIRCQOJEWLB-UHFFFAOYSA-N	518.668	4.670	50	30	KJGC	
C[C@@H](C(=O)NNC(=O)c1ccc(Cl)cc1Cl)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	2148294	FMJVCOIVYOHCNL-QMMMGPOBSA-N	541.239	4.707	50	30	KJGC	
O=C(c1ccccc1)c1ccc(O)c(O[C@@H]2CCO[C@H](CP(=O)(c3ccccc3)c3ccccc3)[C@H]2O)c1	136739916	YABHFMNYNCWMAY-BAAXXLTASA-N	528.541	4.535	50	30	KJGC	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC)[C@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2	888086849	ZLUUPZXOPGORNG-CTIOODONSA-N	784.394	4.916	50	30	KJGC	
Cc1cc(C(=O)NNS(=O)(=O)c2ccc(F)c(Cl)c2)nn1-c1c(Cl)cc(Cl)cc1Cl	2148507	LZLABBFISSBUAW-UHFFFAOYSA-N	512.177	4.557	50	30	KJGC	
CO[Si](CCCSC(=O)NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O)(OC)OC	195763195	IUUDMTXXKNFQGD-UHFFFAOYSA-N	674.938	4.771	50	30	KJGC	
O=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC(=S)Nc1ccc(Cl)c(Cl)c1	3046333	QHJORIDVEQFBOW-UHFFFAOYSA-N	558.295	4.702	50	30	KJGC	
CC1(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](COC(=O)c3ccccc3)[C@@H]3c4cc5c(c(O)c4C(=O)N[C@H]3[C@@H]2O1)OCO5	2265351493	CNANXZHGLIFBGO-ZYKGGDNKSA-N	597.737	4.714	50	30	KJGC	
C=C(C)C(=O)OCCOP(=O)(OC[C@@H](Br)CBr)OC[C@@H](Br)CBr	109731433	BSDALERRLFGFKK-QWRGUYRKSA-N	609.868	4.580	50	30	KJGC	
Cc1onc(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c1-c1csc(COc2ccc(Cl)cc2)n1	2154487	ZUDMQZROGHGYRR-UHFFFAOYSA-N	539.422	4.616	50	30	KJGC	
NC(=O)N(c1cccc(CN=C=O)c1)c1cccc2c1[C@@H]2n1c2ccccc2n1C(=O)c1cccc(C(=O)N=C=O)c1	223637981	XGUNRZPMGDCFQZ-MUUNZHRXSA-N	556.538	4.611	50	30	KJGC	
C=C(C)C(=O)OCCO[P@@](=O)(OC[C@H](Br)CBr)OC[C@@H](Br)CBr	256090675	BSDALERRLFGFKK-MOPYBVRISA-N	609.868	4.580	50	30	KJGC	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]2O[C@H]1n1cnc2c(O)nc(N)nc21	888086679	ZASBWDKOEOJQMT-CNVJLJKISA-N	537.810	4.860	50	30	KJGC	
CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCl	2265343816	IFWBBOHDSVOIDW-RPWUZVMVSA-N	560.091	4.512	50	30	KJGC	
CC[Si](CC)(CC)O[C@@H]1C[C@@H]2OC[C@]2(OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](O)C(C)=C([C@H](OC(C)=O)C(=O)[C@]21C)C3(C)C	257600747	WHXLTBRGUWTBQP-SGDCCXCDSA-N	700.898	4.682	50	30	KJGC	
CO[C@@H]1[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1cnc2c(=O)n(Cc3ccccc3)c(=N)[nH]c21	2048485873	PBOUKQRROIJNSQ-CTDWIVFPSA-N	629.907	4.923	50	30	KJGC	
CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](n2cnc3c(O)nc(N)nc32)O[C@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]21	888086680	ZASBWDKOEOJQMT-MCNSXXNHSA-N	537.810	4.860	50	30	KJGC	
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCl	2265343814	IFWBBOHDSVOIDW-BJKOFHAPSA-N	560.091	4.512	50	30	KJGC	
CN(c1ccccc1)S(=O)(=O)c1cc(O)c2c(/N=N/c3ccc(NC(=O)CCl)cc3S(=O)(=O)O)c(N)ccc2c1	111484371	HEIDDNVTBLHAHO-QVIHXGFCSA-N	604.066	4.792	50	30	KJGC	
O=C(CSc1ncnc2sc3c(c12)CCCC3)NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	8618135	WYOCMKAVDAIVFN-UHFFFAOYSA-N	570.562	4.710	50	30	KJGC	
CCCS(=O)(=O)Nc1ccc(C(=O)/C(C#N)=C/c2ccc(N(CC)CC(=O)OCC(F)(F)F)cc2C)cc1	111884024	UBDOGAFJORCNGW-KGENOOAVSA-N	551.587	4.868	50	30	KJGC	
CC(C)S(=O)(=O)c1csc(C(=O)NNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-n1cccc1	1037635	ZXEWGGQXABHVLU-UHFFFAOYSA-N	553.506	4.833	50	30	KJGC	
O=P(Cl)(OC[C@H](Br)CBr)OC[C@H](Br)CBr	100190957	DVASKQOEUNSJHT-PHDIDXHHSA-N	516.186	4.683	50	30	KJGC	
CSCC[C@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N/N=C/c1ccc(Cl)cc1	3083087	XJNHVTGQLNUGGO-WBFLIZMFSA-N	561.957	4.928	50	30	KJGC	
O=C(N/N=C/c1cc(Br)ccc1O)c1ccccc1NC(=S)N/N=C/c1cc(Br)ccc1O	3139038	JOTYATLMBHWLMI-KOZSXFMUSA-N	591.285	4.707	50	30	KJGC	
C[C@@H]1O[C@H](Br)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	77284905	ZNQXFYBHGDPZCZ-BQEPTVRSSA-N	539.378	4.803	50	30	KJGC	in-vitro
C#CC(=O)N([C@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)c2ccccc2)[C@@H]1C#C)S(=O)(=O)c1ccc(C)cc1	2265351703	IGLQNECKSVAHHL-IIQVCHRHSA-N	651.854	4.913	50	30	KJGC	
CSCC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	95696350	LYBKRYRDEMATEG-INIZCTEOSA-N	611.508	4.604	50	30	KJGC	
Cc1cn([C@H]2C[C@@H](Cl)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O	22054449	UPBVZHGDVFKZMX-TWJOJJKGSA-N	502.998	4.749	50	30	KJGC	in-vitro
N#CN=C(SC[C@H](Br)CBr)SC[C@@H](Br)CBr	100190981	LIHVYIJZAPOEDI-KNVOCYPGSA-N	517.932	4.607	50	30	KJGC	
C[C@@H]1O[C@@H](Br)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1	77284901	ZNQXFYBHGDPZCZ-JYZZCPHSSA-N	539.378	4.803	50	30	KJGC	in-vitro
C[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1I	100053110	UVBWMMOQMFEMPI-NUDJJOPXSA-N	586.378	4.843	50	30	KJGC	
C[Si](C)(O)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O	196696029	OFVDHUJHDSEERV-UHFFFAOYSA-N	611.255	4.702	50	30	KJGC	
O=C(Cn1nnc(-c2ccccc2Oc2ccc(Cl)cc2Cl)n1)NNC(=S)Nc1cccc(F)c1	1040394	GEYAPNONRDQXQC-UHFFFAOYSA-N	532.388	4.596	50	30	KJGC	
O=C(NNS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1csc(COc2cc(Cl)cc(Cl)c2)n1	1047477	YQKRXZQINHRHGD-UHFFFAOYSA-N	527.238	4.959	50	30	KJGC	
NC(=O)N(c1cccc(CN=C=O)c1)c1cccc2c1[C@H]2n1c2ccccc2n1C(=O)c1cccc(C(=O)N=C=O)c1	223638040	XGUNRZPMGDCFQZ-NDEPHWFRSA-N	556.538	4.611	50	30	KJGC	
CCc1ccc(NC(=S)NNC(=O)[C@@H](C)n2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1	1044908	PYTRCDGIYJMNLS-LLVKDONJSA-N	531.486	4.519	50	30	KJGC	
O=C(NN/C(=N\S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)N1CCCC1)NC(=O)c1ccccc1F	95747908	ULXHEKAWGKMFAX-UHFFFAOYSA-N	649.652	4.543	50	30	KJGC	
COc1ccc(/C=C/[N+](=O)[O-])c2c1O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCC(=O)[C@]21CCOC(C)=O	2265351628	FNVUILRTNSSQSO-HMCCSKQJSA-N	505.640	4.648	50	30	KJGC	
CC1(C)O[C@@H]2C(=O)C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)=C[C@@H](NC(=O)OCc3ccccc3)[C@@H]2O1	2265352100	QINDPCXJVHHDMB-WEAWZCMZSA-N	585.773	4.887	50	30	KJGC	
CC[Si](CC)(CC)O[C@@H]1C[C@@H]2OC[C@]2(OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@@]21C)C3(C)C	257600745	WHXLTBRGUWTBQP-APAIBUNRSA-N	700.898	4.682	50	30	KJGC	
C[C@H](C(=O)NNC(=O)c1ccc(Cl)cc1Cl)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	2148297	FMJVCOIVYOHCNL-MRVPVSSYSA-N	541.239	4.707	50	30	KJGC	
O=P(Cl)(OC[C@@H](Br)CBr)OC[C@@H](Br)CBr	100190962	DVASKQOEUNSJHT-WDSKDSINSA-N	516.186	4.683	50	30	KJGC	
CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](n2cnc3c(O)nc(N)nc32)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]21	888086681	ZASBWDKOEOJQMT-OYRIPWCXSA-N	537.810	4.860	50	30	KJGC	
CCc1ccc(NC(=S)NNC(=O)[C@H](C)n2nnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1	1044909	PYTRCDGIYJMNLS-NSHDSACASA-N	531.486	4.519	50	30	KJGC	
O=C(CSCc1nc(-c2ccc(Cl)cc2)cs1)NNS(=O)(=O)c1cccc(C(F)(F)F)c1	2142343	KWJIBGIKCMRKJL-UHFFFAOYSA-N	521.995	4.725	50	30	KJGC	
CC[Si](CC)(CC)O[C@@H]1C[C@@H]2OC[C@]2(OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](O)C(C)=C([C@H](OC(C)=O)C(=O)[C@@]21C)C3(C)C	257600748	WHXLTBRGUWTBQP-WYBLICTQSA-N	700.898	4.682	50	30	KJGC	
CCn1cc(C(=O)NNC(=S)Nc2ccccc2C(F)(F)F)c(=O)c2cc(C(F)(F)F)ccc21	1035007	FLSRDVLDEHNIDA-UHFFFAOYSA-N	502.440	4.690	50	30	KJGC	
CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CCl	2265343815	IFWBBOHDSVOIDW-DNQXCXABSA-N	560.091	4.512	50	30	KJGC	
CC[Si](CC)(CC)O[C@@H]1C[C@@H]2OC[C@]2(OC(C)=O)[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@]3(O)C[C@H](O)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]21C)C3(C)C	257600746	WHXLTBRGUWTBQP-LDOPWZOKSA-N	700.898	4.682	50	30	KJGC