smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(S(=O)(=O)NNC(=O)CNC(=O)c2cc(C)cs2)cc1	2141780	XNAQOXNEMAXNDQ-UHFFFAOYSA-N	367.452	1.104	50	30	FDGC	
CC(C)(O)C(C)(C)OB(O)c1cccc(NC(=O)CBr)c1	232321811	HQJVVHJCVMIFIY-UHFFFAOYSA-N	358.041	1.274	50	30	FDGC	
CCOCCO[Si](CCCN)(OCCOCC)OCCOCC	195768137	XQLVCMHTXKWHJI-UHFFFAOYSA-N	353.532	1.433	50	30	FDGC	
C[Si](C)(C)O[C@@](C(=O)[Si](C)(C)C)([C@H](O)[C@H](O)CO)[Si](C)(C)C	199492543	VAJOTFHPJJQXMM-BZPMIXESSA-N	366.679	1.615	50	30	FDGC	
CC(C)(O)C(C)(C)OB(O)c1cc([N+](=O)[O-])ccc1CBr	232321690	MQDXVDJVBUSYBH-UHFFFAOYSA-N	360.013	1.743	50	30	FDGC	
CO[C@H]1c2cc(Cl)c(O)cc2ON2C(=O)[C@H]3NC(=O)[C@@]12SS3	2265362053	ORCVLZUKCOAJIQ-AUTRQRHGSA-N	360.800	1.416	50	30	FDGC	
O=C(NCCI)NCCI	4896757	JKWZNMHFINPEFO-UHFFFAOYSA-N	367.956	1.156	50	30	FDGC	
O=C(Cc1nc(-c2cnccn2)no1)NNC(=O)Nc1ccc(Cl)cc1	1040014	FTOSNYJUOHZNRI-UHFFFAOYSA-N	373.760	1.575	50	30	FDGC	
CC(C)(C)OC(=O)N1CC2(CC(=O)O[C@H]2CI)C1	675050812	NMYHDLRKRPQBQF-QMMMGPOBSA-N	367.183	1.974	50	30	FDGC	
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)OO	504466269	ATPZUYZYORUVIK-WBVHZDCISA-N	372.425	1.796	50	30	FDGC	
O=C(OCCOCCN1C(=O)C=CC1=O)Oc1ccc([N+](=O)[O-])cc1	230505126	FCTHMHZJVBYEGY-UHFFFAOYSA-N	350.283	1.052	50	30	FDGC	
COc1cccc(-n2c(CC(=O)NN)csc2=NCc2ccco2)c1	254521362	BODOHZNIGJRCHW-UHFFFAOYSA-N	358.423	1.774	50	30	FDGC	
O=C(Cn1nc2n(c1=O)-c1ccccc1SC2)N/N=C/c1cccnc1	1036419	CQXUHQNEGHBKFR-DJKKODMXSA-N	366.406	1.185	50	30	FDGC	
Cc1cc(-c2onc(C)c2C(=O)NNS(=O)(=O)c2ccccc2)no1	1047809	DSPJBERRNOHODP-UHFFFAOYSA-N	362.367	1.570	50	30	FDGC	
O=C(NNC(=S)Nc1ccc(Cl)cc1)[C@@]1(O)CN2CCC1CC2	4366591	NPOLSBQMWAQYRN-OAHLLOKOSA-N	354.863	1.114	50	30	FDGC	
CC(=O)NNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1	1038105	SJUXVKVTYZZUIS-UHFFFAOYSA-N	368.362	1.497	50	30	FDGC	
CC(C)NC(=O)NNC(=O)Cn1nnc(-c2cc(Cl)cc(Cl)c2)n1	2149047	ABCBQCAWQJVXGY-UHFFFAOYSA-N	372.216	1.386	50	30	FDGC	
CCn1nc(C)c([N+](=O)[O-])c1C(=O)NNC(=O)c1ccc(Cl)cc1	1047679	AKUCVYTVVSADSE-UHFFFAOYSA-N	351.750	1.848	50	30	FDGC	
O[C@@H](COCCCl)COC[C@@H](Br)CBr	111899911	QHOBDFATZLJVHB-YUMQZZPRSA-N	354.466	1.778	50	30	FDGC	
Cc1ccc(C(=O)NNC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)cc1	1047905	MZJIEYGLEQJHPX-UHFFFAOYSA-N	366.352	1.755	50	30	FDGC	
O=C=Nc1cc2c(cc1[N+](=O)[O-])OCCOCCOCCOCCO2	6661613	JJEGVPFBHOQNKE-UHFFFAOYSA-N	354.315	1.383	50	30	FDGC	
CCOC(CC(=O)NNS(=O)(=O)c1ccc(Cl)cc1)OCC	2154466	YTLVURYPGVYYJK-UHFFFAOYSA-N	350.824	1.439	50	30	FDGC	
O=C(NNS(=O)(=O)c1ccccc1)c1csc(-c2cccnc2)n1	1040547	FLAGEDKUDWQGOE-UHFFFAOYSA-N	360.420	1.828	50	30	FDGC	
C[C@@H](C(=O)NN)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	1044888	OYMBOGIHOJXNGI-YFKPBYRVSA-N	368.241	1.929	50	30	FDGC	
CC(C)(C)OC(=O)N1CC2(CC(=O)O[C@@H]2CI)C1	675050811	NMYHDLRKRPQBQF-MRVPVSSYSA-N	367.183	1.974	50	30	FDGC	
CCCNC(=O)NNC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1	3180435	KYLXGJFHOSOVMY-UHFFFAOYSA-N	371.323	1.099	50	30	FDGC	
CCOC(=O)C(=CNNC(=O)c1ccccc1-n1cccc1)C(=O)OCC	2161070	IFYVCJZSDSJFLJ-UHFFFAOYSA-N	371.393	1.722	50	30	FDGC	
COc1ccc(NC(=S)NNC(=O)c2nc3ccccc3c(=O)[nH]2)cc1	1024692	DPYXGFWXFQCZPY-UHFFFAOYSA-N	369.406	1.563	50	30	FDGC	
O=C(Cn1c2c(c(=O)n3ncnc13)CCC2)N/N=C/c1ccc(Cl)cc1	1034623	JRGXDTZTUAZEJI-DNTJNYDQSA-N	370.800	1.183	50	30	FDGC	
CN1c2ccsc2C(=NNC(=O)c2c(F)cccc2F)CS1(=O)=O	254440192	DKCXBONSLYYOJJ-UHFFFAOYSA-N	371.390	1.940	50	30	FDGC	
CC(C)(C)/C=N/NC(=O)CNS(=O)(=O)c1cccc2nsnc12	3180711	FVVMJDCNEJDKPK-RIYZIHGNSA-N	355.445	1.118	50	30	FDGC	
CO[C@H](CI)OCCI	78773391	YWAIDTJFALVPHL-YFKPBYRVSA-N	355.941	1.846	50	30	FDGC	
CO[C@@H]1c2cc(Cl)c(O)cc2ON2C(=O)[C@H]3NC(=O)[C@@]12SS3	2265362054	ORCVLZUKCOAJIQ-PTRXPTGYSA-N	360.800	1.416	50	30	FDGC	
CCOC(=O)c1ccc(NCCCNCCSS(=O)(=O)O)cc1	31771462	UAAJQWHHGULTSL-UHFFFAOYSA-N	362.473	1.791	50	30	FDGC	
C[C@H](C(=O)NN)n1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	1044889	OYMBOGIHOJXNGI-RXMQYKEDSA-N	368.241	1.929	50	30	FDGC	
C=CCn1c(SCC(=O)NNC(=S)NC)nnc1-c1ccccc1	4334428	ZPEMWJOZRNKYRK-UHFFFAOYSA-N	362.484	1.348	50	30	FDGC	
C[Si](C)(C)O[C@](C(=O)[Si](C)(C)C)([C@H](O)[C@H](O)CO)[Si](C)(C)C	205084575	VAJOTFHPJJQXMM-YRGRVCCFSA-N	366.679	1.615	50	30	FDGC	
CC[Si](OC(C)=O)(OC(C)=O)O[Si](CC)(OC(C)=O)OC(C)=O	263589019	BXOWTEMFNXBQBU-UHFFFAOYSA-N	366.471	1.173	50	30	FDGC	
COc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1B(O)O	2265339958	AKNGHUAJAODDJA-UHFFFAOYSA-N	372.182	1.297	50	30	FDGC	
Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1OCC(=O)NN	1025037	ZDBPSVPBMGAUBJ-UHFFFAOYSA-N	352.394	1.586	50	30	FDGC	
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)OO	504466268	ATPZUYZYORUVIK-RDJZCZTQSA-N	372.425	1.796	50	30	FDGC	in-vitro
O[C@@H](COCCCl)COC[C@H](Br)CBr	111899907	QHOBDFATZLJVHB-SFYZADRCSA-N	354.466	1.778	50	30	FDGC	
COC(=O)c1cnc(NNC(=O)Cc2ccccc2)nc1C(F)(F)F	1026576	HDAYJOGOAGNGRI-UHFFFAOYSA-N	354.288	1.968	50	30	FDGC	
COc1cc(C(=O)NNS(C)(=O)=O)c(-n2c(C)ccc2C)cc1OC	1027607	VVKHGWMUQSULFI-UHFFFAOYSA-N	367.427	1.305	50	30	FDGC	
O=C(NN=Cc1cccs1)c1ccccc1N1CCS(=O)(=O)CC1	254615402	LEVYGSDZTRYMHT-UHFFFAOYSA-N	363.464	1.747	50	30	FDGC	
O=C(NNC(=S)Nc1ccc(F)cc1)c1cnc2n(c1=O)CCS2	1035091	WGTFWFWGMZMDFZ-UHFFFAOYSA-N	365.415	1.120	50	30	FDGC	
CC(C)NC(=O)NNC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1	2150115	ZKOMTWDOJRZQMA-UHFFFAOYSA-N	371.323	1.098	50	30	FDGC	
Cn1c(SCC(=O)N/N=C/c2cccnc2)nnc1-c1ccncc1	1035355	WNSCBFSZVBBUPH-VXLYETTFSA-N	353.411	1.515	50	30	FDGC	
O[C@H](COCCCl)COC[C@@H](Br)CBr	111899912	QHOBDFATZLJVHB-JGVFFNPUSA-N	354.466	1.778	50	30	FDGC	
CN1c2ccsc2C(=NNC(=O)c2ccc(F)cc2)CS1(=O)=O	254402320	HAGZONQMMRTGCL-UHFFFAOYSA-N	353.400	1.801	50	30	FDGC	
COc1cc(C(=O)NN=C2C(=O)N(C)c3ccccc32)cc(OC)c1OC	254904223	AZHWFOMIENSVJG-UHFFFAOYSA-N	369.377	1.823	50	30	FDGC	
CN(C)c1ccc(C(=O)NNC(=O)/C=C/c2ccc3c(c2)OCO3)cc1	1045596	WTYHCELXICABQE-ONNFQVAWSA-N	353.378	1.956	50	30	FDGC	
COc1ccc(COC(=O)C2=C(CCl)CN3C(=O)[C@@H](N)[C@@H]3S2)cc1	54967709	ATVPXYUEHFRSNZ-DOMZBBRYSA-N	368.842	1.474	50	30	FDGC	
O=C(Cn1nnc(-c2cccs2)n1)NNC(=O)c1ccc(Cl)cc1	1047538	HEQMUNHNVDKKJD-UHFFFAOYSA-N	362.802	1.516	50	30	FDGC	
O=C(NNC(=S)Nc1ccc(Cl)cc1)[C@]1(O)CN2CCC1CC2	4366586	NPOLSBQMWAQYRN-HNNXBMFYSA-N	354.863	1.114	50	30	FDGC	
COc1cc(CCC(=O)NNC(=O)C(F)(F)F)cc(OC)c1OC	4390255	YGCCBDQYYILDDF-UHFFFAOYSA-N	350.293	1.355	50	30	FDGC	
CCCc1cc(=O)oc2cc(OCC(=O)NNC(=O)NC(C)C)ccc12	2148531	QVCRFMLGWWEVGI-UHFFFAOYSA-N	361.398	1.863	50	30	FDGC	
O=C(CN1CCOCC1)NN=CC(=O)c1ccc(-c2ccccc2)cc1	1088667572	RNWREFZELASIBH-UHFFFAOYSA-N	351.406	1.971	50	30	FDGC	
CC(C)(C)OC(=O)N1CC2(C[C@H](CI)OC2=O)C1	642883007	IMGXRNDCAMRLGE-MRVPVSSYSA-N	367.183	1.974	50	30	FDGC	
O=C(Cn1nc2n(c1=O)-c1ccccc1SC2)N/N=C/c1ccncc1	1036495	SWKZCNRZCJXDFK-DJKKODMXSA-N	366.406	1.185	50	30	FDGC	
O=C=Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2	4261998	VWCCEWBARYUXRO-UHFFFAOYSA-N	353.371	1.492	50	30	FDGC	
CCOC(=O)N1CCC(N/C=C(\C#N)S(=O)(=O)c2cccnc2)CC1	20443703	LTAXWROSHIDIER-NTCAYCPXSA-N	364.427	1.431	50	30	FDGC	
O=C(Cc1nc(-c2cnccn2)no1)NNC(=O)c1ccc(Cl)cc1	1040009	FYZSBQXJWZCOLF-UHFFFAOYSA-N	358.745	1.184	50	30	FDGC	
CC(C)NC(=O)NNC(=O)Cn1nnc(-c2cccc(Cl)c2Cl)n1	4376661	DJJDJWGLBZMQMF-UHFFFAOYSA-N	372.216	1.386	50	30	FDGC	
O=C(O)/C=C/C(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	12339776	YTVDDTVCVBDUTQ-OWOJBTEDSA-N	364.192	1.606	50	30	FDGC	
Cc1ccc(S(=O)(=O)NNC(=O)c2cc([N+](=O)[O-])ccc2N)cc1	4299923	RZSLAHDQHWTHJR-UHFFFAOYSA-N	350.356	1.109	50	30	FDGC	
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)OO	504466267	ATPZUYZYORUVIK-NVXWUHKLSA-N	372.425	1.796	50	30	FDGC	
NNC(=O)CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1	4363983	CWQPEFIWHAYHFJ-UHFFFAOYSA-N	357.819	1.504	50	30	FDGC	
NCSSCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	2265366071	YEORYGMJOUQESX-NHCYSSNCSA-N	364.562	1.126	50	30	FDGC	
C=CCN(C[C@H](Br)CBr)c1nc(N)nc(N)n1	103832455	ONVVCKJTEPAXOV-ZCFIWIBFSA-N	366.061	1.187	50	30	FDGC	
CC(C)(C)OC(=O)N(N)C(=O)C1CCC(CN2C(=O)C=CC2=O)CC1	604933946	KGYPJFJWQGAZTA-UHFFFAOYSA-N	351.403	1.355	50	30	FDGC	
Cc1ccc(S(=O)(=O)[N@]2[C@@H]3[C@@H](Cl)[C@H](O)[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1	2265351923	NUZLXKGBQJEZHN-CSVGZXFLSA-N	373.858	1.239	50	30	FDGC	
CCn1nc(C)c([N+](=O)[O-])c1C(=O)NNC(=O)c1ccccc1Cl	1047680	VPFNJCYZWPIGTQ-UHFFFAOYSA-N	351.750	1.848	50	30	FDGC	
O[C@H](COCCCl)COC[C@H](Br)CBr	111899909	QHOBDFATZLJVHB-HTQZYQBOSA-N	354.466	1.778	50	30	FDGC	
NS(=O)(=O)c1ccc(NNC(=O)CC2(CC(=O)O)CCCC2)cc1	4324978	XEJBUPXPDPAYHY-UHFFFAOYSA-N	355.416	1.202	50	30	FDGC	
O=C(Cn1nnc(-c2cc(Cl)cc(Cl)c2)n1)NNC(=O)C1CC1	1044938	LOLJXGVBSLJXJD-UHFFFAOYSA-N	355.185	1.204	50	30	FDGC	
O=C(Cn1nnc(-c2cccs2)n1)NNC(=O)c1ccccc1Cl	1047537	FXFQHDNHPAYDQV-UHFFFAOYSA-N	362.802	1.516	50	30	FDGC	
CCCCC(C(=O)N/N=C/c1ccccn1)C(=O)N/N=C/c1ccccn1	3119331	VTTCSUJVUVWBMS-MSKUYSOUSA-N	366.425	1.883	50	30	FDGC	
CCCNC(=O)NNC(=O)Cn1nnc(-c2cccc(Cl)c2Cl)n1	2149099	KGHLGUNQUZUJAQ-UHFFFAOYSA-N	372.216	1.387	50	30	FDGC	
NNC(=O)Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	1044726	SLBFHYAKGTZAML-UHFFFAOYSA-N	354.214	1.368	50	30	FDGC	
Cc1nn(-c2ccccc2)nc1C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1	1044534	SLKRHZNNEAXGOA-UHFFFAOYSA-N	366.337	1.559	50	30	FDGC	
Cc1cc(C(=O)NNS(=O)(=O)c2ccc(F)cc2)nn1C(C)(C)C	1028361	DSJPWEBKYBCIDX-UHFFFAOYSA-N	354.407	1.709	50	30	FDGC	
COC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccc(Cl)cc2)n1C	1029579	SMSPTLMVLLPQJA-UHFFFAOYSA-N	371.802	1.088	50	30	FDGC	
COc1ncc(C(=O)NNC(=S)NC2CCCCC2)cc1[N+](=O)[O-]	3138696	AWQYBBVBUANYMY-UHFFFAOYSA-N	353.404	1.440	50	30	FDGC	
O=NN(CCCl)C(=O)NCCCCNC(=O)N(CCCl)N=O	5113197	PQJLRURZNPVKLU-UHFFFAOYSA-N	357.198	1.630	50	30	FDGC	
CN(C)NC(=O)NC(NC(=O)NN(C)C)(c1ccccc1)c1ccccc1	5965069	PFQVHUOGUNMCEF-UHFFFAOYSA-N	370.457	1.439	50	30	FDGC	
C=CCN(C[C@@H](Br)CBr)c1nc(N)nc(N)n1	103832458	ONVVCKJTEPAXOV-LURJTMIESA-N	366.061	1.187	50	30	FDGC	
Nc1c(C(=O)NNC(=S)NCc2ccccc2)cnn1-c1ccccc1	1033640	STRVIMDQCZJMIH-UHFFFAOYSA-N	366.450	1.764	50	30	FDGC	
O=C(Cn1nc2n(c1=O)-c1ccccc1SC2)N/N=C/c1cccs1	1036425	WYTLVKZOCFDLHC-CAOOACKPSA-N	371.447	1.852	50	30	FDGC	
Cc1csc(C(=O)NCC(=O)NNC(=O)c2cccc(Cl)c2)c1	2141779	GHJKCJWGKCVFCR-UHFFFAOYSA-N	351.815	1.901	50	30	FDGC	
Cc1ccc(S(=O)(=O)[N@@]2[C@@H]3[C@@H](Cl)[C@H](O)[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1	2265351924	NUZLXKGBQJEZHN-KFALESQYSA-N	373.858	1.239	50	30	FDGC	
COc1ccc(NC(=O)/C(C#N)=C/c2ncc([N+](=O)[O-])n2C)c(OC)c1	37859015	OCRAOIFRWAJVHZ-UXBLZVDNSA-N	357.326	1.891	50	30	FDGC	
CC(C)(C)C(=O)NNC(=O)Cn1nnc(-c2ccccc2C(F)(F)F)n1	1044896	RUUUKRRHOVKZNP-UHFFFAOYSA-N	370.335	1.552	50	30	FDGC	
CC(C)(C)OC(=O)N1CC2(C[C@@H](CI)OC2=O)C1	642883008	IMGXRNDCAMRLGE-QMMMGPOBSA-N	367.183	1.974	50	30	FDGC	
COc1ccc(COC(=O)C2=C(CCl)CN3C(=O)[C@H](N)[C@@H]3S2)cc1	54967710	ATVPXYUEHFRSNZ-WFASDCNBSA-N	368.842	1.474	50	30	FDGC	
CN1c2ccsc2C(=NNC(=O)Cc2cccs2)CS1(=O)=O	725325519	SHAUDOCYVXPAFC-UHFFFAOYSA-N	355.466	1.652	50	30	FDGC	
CCOC(=O)CS/C(=N/NC(=O)c1c(C)nc2cc(C)ccn12)NC	4334695	DDMAZEVEVXIMBK-UHFFFAOYSA-N	363.443	1.468	50	30	FDGC	
CCCNC(=O)NNC(=O)Cn1nnc(-c2cc(Cl)cc(Cl)c2)n1	2149046	WVHIGTPBSLEBSQ-UHFFFAOYSA-N	372.216	1.387	50	30	FDGC	
C=CCNC(=S)NNC(=O)CSc1nnc(-c2ccccc2)n1C	4333604	TYCUTFYDWXCVAM-UHFFFAOYSA-N	362.484	1.256	50	30	FDGC	
CC(C)(C)c1ccc(C=NNC(=O)CN2CCS(=O)(=O)CC2)cc1	15987522	DYRMOJPDXABPMK-UHFFFAOYSA-N	351.472	1.165	50	30	FDGC	
CN1CCN(CC(=O)N/N=C2\C(=O)Nc3c(Cl)cc(Cl)cc32)CC1	38174866	MBTDYGUIAQMDNG-UHFFFAOYSA-N	370.240	1.013	50	30	FDGC