smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N#C/C(=C(/Oc1ccc(C#N)cc1)C(F)(F)F)c1ccccc1	109251	GGUQMHMUPHNHMQ-NXVVXOECSA-N	314.266	4.434	50	30	DIGC	
Cc1ccc(/C(C#N)=C2\C=C/C(=N\O)C(Cl)=C2Cl)cc1	4335616	QRHOAJNVKXSSAQ-DUPDGBOPSA-N	305.164	4.361	50	30	DIGC	
COCCCOc1cc(C[C@H](CCl)C(C)C)ccc1OC	45329455	OYYMMVGLRJVHEE-OAHLLOKOSA-N	314.853	4.164	50	30	DIGC	
N#CC(C#N)=CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1	94200	FBNZQZGQWQERNE-UHFFFAOYSA-N	305.181	4.067	50	30	DIGC	
C[Si](C)(C)OC(=O)/C=C/c1ccccc1O[Si](C)(C)C	195781635	BTQKAITUJUXGFH-VAWYXSNFSA-N	308.526	4.292	50	30	DIGC	
CCc1ccc(C(=O)NNc2cc(Cl)cc(Cl)c2)cc1	153238	RWSJSQMMWRDYKA-UHFFFAOYSA-N	309.196	4.313	50	30	DIGC	
CC1(C)CC(OOC(C)(C)C)(OOC(C)(C)C)CC(C)(C)N1	111891425	KXBDQTYXCJTIEA-UHFFFAOYSA-N	317.470	4.117	50	30	DIGC	
O=C(NNc1c(Cl)cccc1Cl)c1ccc(F)cc1F	152988	OQHIJNZFDRHOEQ-UHFFFAOYSA-N	317.122	4.029	50	30	DIGC	
Br[C@H]1C[C@H]2c3ccccc3[C@@H]1C[C@H]2Br	223577881	XHMCGNJBDOSJKK-FIQHERPVSA-N	316.036	4.188	50	30	DIGC	
N#C/C=C/c1cn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12	4336307	NDZOIPLLYSTRBO-QPJJXVBHSA-N	303.321	4.135	50	30	DIGC	
FC(F)(F)/C(Cl)=N/c1ccccc1CBr	100192030	HYYXUJRCTJXVAW-NVNXTCNLSA-N	300.505	4.413	50	30	DIGC	
CCc1cc(Br)cc2cc([C@@H](O)CCl)oc12	5956222	GPOBDLAUCDZDIJ-JTQLQIEISA-N	303.583	4.030	50	30	DIGC	
[N-]=[N+]=Nc1ccccc1C(=O)OOC(=O)c1ccccc1N=[N+]=[N-]	100107989	HNQZTMVMTLGMTG-UHFFFAOYSA-N	324.256	4.499	50	30	DIGC	
C#CC1(P(=O)(OCCCl)OCCCl)CCCCC1	2026247	ZCGZINPXAGFSMJ-UHFFFAOYSA-N	313.161	4.026	50	30	DIGC	
C/C=C/[C@H](Cl)OC(=O)COc1ccc(Cl)cc1Cl	223454068	RDTBOTNCYIVQDL-KXMPLOMGSA-N	309.576	4.056	50	30	DIGC	
O=C(NNc1cc(Cl)ccc1Cl)c1sccc1Cl	146609	GWZXTMXVILXFLG-UHFFFAOYSA-N	321.616	4.465	50	30	DIGC	
CCc1ccc(C(=O)NNc2c(Cl)cccc2Cl)cc1	152997	IFCLFHMCDYILCX-UHFFFAOYSA-N	309.196	4.313	50	30	DIGC	
Br[C@H]1C[C@H]2c3ccccc3[C@@H]1C[C@@H]2Br	2507546	XHMCGNJBDOSJKK-BJDJZHNGSA-N	316.036	4.188	50	30	DIGC	
CN(C)[C@@H](CCl)CN1c2ccccc2Sc2ccccc21	141984890	WRQIZLONMDEJIJ-ZDUSSCGKSA-N	318.873	4.458	50	30	DIGC	
ICc1cccc2c1Oc1ccccc1C2	33369621	FXDOYEMUNQSHCW-UHFFFAOYSA-N	322.145	4.318	50	30	DIGC	
CCc1cc(Br)cc2cc(C(=O)CCl)oc12	5688564	SYSQCQYOHVPKJZ-UHFFFAOYSA-N	301.567	4.179	50	30	DIGC	
CN(C)c1ccc(/C=C(\C#N)C(=O)c2ccccc2Cl)cc1	4306202	LICVVEBHLLDLQI-SDNWHVSQSA-N	310.784	4.196	50	30	DIGC	
Cc1ccc(/C(C#N)=C2\C=C(Cl)/C(=N/O)C=C2Cl)cc1	4335617	GZUSKOZCTJACGT-IHFZGXTKSA-N	305.164	4.361	50	30	DIGC	
O=C(NNc1cc(Cl)cc(Cl)c1)c1ccc(F)cc1F	153022	YBWXRWZYSDGUQI-UHFFFAOYSA-N	317.122	4.029	50	30	DIGC	
COC(=O)c1cc(CBr)ccc1-c1ccccc1	114045409	HNJJWQGZBAUTHL-UHFFFAOYSA-N	305.171	4.035	50	30	DIGC	
O=C(CBr)c1cc(F)ccc1-c1ccc(F)cc1	607716619	NIUCSIQBOYSVMK-UHFFFAOYSA-N	311.125	4.209	50	30	DIGC	
Cc1oc(C(C)(C)C)cc1C(=O)C(C#N)=C1SCCS1	113492	DVLXKEHTJRYGSI-UHFFFAOYSA-N	307.440	4.283	50	30	DIGC	
Fc1cc(Br)cc(Cl)c1CBr	238569357	VJBLHJKMOGDSCI-UHFFFAOYSA-N	302.368	4.137	50	30	DIGC	
CCCc1ccc(C(=O)NNc2ccc(C)c(Cl)c2)cc1	147454	FUZLVXKWBWVLRL-UHFFFAOYSA-N	302.805	4.358	50	30	DIGC	
IC[C@H]1CCC2(CCCCCCC2)O1	307651184	LJBPTJHRFJGHLY-LLVKDONJSA-N	308.203	4.084	50	30	DIGC	
O=C(NNc1c(Cl)cccc1Cl)c1sccc1Cl	152990	QTSPCOIMSWKKOW-UHFFFAOYSA-N	321.616	4.465	50	30	DIGC	
N#CC(C#N)=C/C=C(/Sc1ncccn1)c1ccc(Cl)cc1	161653	UZFPLIVVIOSBAS-VIZOYTHASA-N	324.796	4.237	50	30	DIGC	
C[C@@H](Br)C(=O)c1ccc(Oc2ccccc2)cc1	37325033	GREFNWJIXOAHOJ-LLVKDONJSA-N	305.171	4.445	50	30	DIGC	
C[C@]12CC[C@H]3[C@@H](C[C@H](Cl)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	206942584	LIWCKYLNPCEAMM-QXROXWLYSA-N	322.876	4.097	50	30	DIGC	in-vitro
O=C(NNc1cc(Cl)cc(Cl)c1)c1sccc1Cl	153025	CDQXQFBCXDTSLE-UHFFFAOYSA-N	321.616	4.465	50	30	DIGC	
CCCc1ccc(C(=O)NNc2ccc(Cl)cc2C)cc1	147502	KIVFFIQKIJIIEI-UHFFFAOYSA-N	302.805	4.358	50	30	DIGC	
N#CC(C#N)=CNc1cc(C(F)(F)F)ccc1N1CCCCC1	68255	UKJPYFPIYWLDEI-UHFFFAOYSA-N	320.318	4.039	50	30	DIGC	
CCc1ccc(C(=O)NNc2ccccc2C(F)(F)F)cc1	147153	ZGHFMHPPHGHFDA-UHFFFAOYSA-N	308.303	4.025	50	30	DIGC	
Cc1ccc(NNC(=O)c2c(-c3ccccc3)noc2C)c(C)c1	151797	JXEADRJWLSERFQ-UHFFFAOYSA-N	321.380	4.024	50	30	DIGC	
ClCc1nnc(-c2ccc3cc(Br)ccc3c2)o1	134980351	ZOCBTNLABWNHCK-UHFFFAOYSA-N	323.577	4.391	50	30	DIGC	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(F)cc1F	167823	SNEAZBGSUUXXIK-YRNVUSSQSA-N	318.710	4.164	50	30	DIGC	
N#C/C(=C\c1cc(Br)cs1)C(=O)c1cccs1	4323250	UMTJWWCWEAVBDM-XBXARRHUSA-N	324.224	4.362	50	30	DIGC	
Cc1cc(C(=O)/C(C#N)=C/Nc2ccccc2)c(C(F)(F)F)o1	4364775	VJCOYEWXTBFFRX-PKNBQFBNSA-N	320.270	4.309	50	30	DIGC	
CC(C)(C)C(=O)[C@H](Cl)C(=O)Nc1ccc(Cl)cc1Cl	5351280	NQACSEZYALURGG-JTQLQIEISA-N	322.619	4.155	50	30	DIGC	
BrCCN(Cc1ccccc1)Cc1ccccc1	58450891	GOHOPIQYQWZUTC-UHFFFAOYSA-N	304.231	4.084	50	30	DIGC	
CN(Cc1ccccc1)C[C@H](CBr)c1ccccc1	86563555	ZMUSHPCHOQOMRG-KRWDZBQOSA-N	318.258	4.297	50	30	DIGC	
Cn1nc(C(F)(F)F)cc1-c1ccccc1CBr	12370698	CXKSXAITNFSMJE-UHFFFAOYSA-N	319.124	4.001	50	30	DIGC	
COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(O)C#N)C1	118939736	MEEGGHJZTZFSBQ-SLHNCBLASA-N	313.441	4.098	50	30	DIGC	
O=C(CCc1ccccc1)NNc1cc(Cl)ccc1Cl	146618	RBPNMQBDGYEPPL-UHFFFAOYSA-N	309.196	4.069	50	30	DIGC	
CCCOc1cc(Br)ccc1CBr	142692763	UAMWXYVWWCGNCH-UHFFFAOYSA-N	308.013	4.133	50	30	DIGC	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1c(Cl)cccc1Cl	3170149	WGAVLBKIZQAEIM-UHFFFAOYSA-N	312.108	4.121	50	30	DIGC	
CCCc1ccc(C(=O)NNc2ccccc2C(F)(F)F)cc1	147155	KEWWFJICYANXPF-UHFFFAOYSA-N	322.330	4.415	50	30	DIGC	
Cc1ccc(NNC(=O)c2c(-c3ccccc3)noc2C)cc1C	152129	UWFCFQWANNVOOH-UHFFFAOYSA-N	321.380	4.024	50	30	DIGC	
CN(CCCCCCCBr)C(=O)OC(C)(C)C	2241957915	LPCQDMRREQRONK-UHFFFAOYSA-N	308.260	4.199	50	30	DIGC	
COC1=CCC2=C(CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(O)C#N)C1	118939737	MEEGGHJZTZFSBQ-SWBPCFCJSA-N	313.441	4.098	50	30	DIGC	
COc1ccc(/C(C#N)=C/c2c[nH]c(-c3ccccc3)n2)cc1	4300789	MJMKTQIYKNPIMJ-LFIBNONCSA-N	301.349	4.149	50	30	DIGC	
BrCCCCOc1ccc(Br)cc1	6731799	PFJJSJUHSJLURH-UHFFFAOYSA-N	308.013	4.003	50	30	DIGC	
O=C(NNc1ccccc1C(F)(F)F)c1sccc1Cl	147138	GDVXQMNTJLDELL-UHFFFAOYSA-N	320.723	4.177	50	30	DIGC	
O=C(CCc1ccccc1)NNc1c(Cl)cccc1Cl	4325270	KTPUFDSFXSMJFC-UHFFFAOYSA-N	309.196	4.069	50	30	DIGC	
O=C(C=Cc1cnc2ccccc2c1)NNc1ccc(Cl)cc1	2265279177	AJUDOAHHBUOWBQ-UHFFFAOYSA-N	323.783	4.045	50	30	DIGC	
O=C(NNc1ccccc1)Nc1cc(Cl)sc1Cl	141762	NJTHHKQQWKEODG-UHFFFAOYSA-N	302.186	4.204	50	30	DIGC	
CC(C)Oc1cc(NNC(=O)C(C)(C)C)c(Cl)cc1Cl	33986262	IRVAUMHWBDVRPH-UHFFFAOYSA-N	319.232	4.270	50	30	DIGC	
C/C=C/[C@@H](Cl)OC(=O)COc1ccc(Cl)cc1Cl	223454131	RDTBOTNCYIVQDL-VUDBWIFFSA-N	309.576	4.056	50	30	DIGC	
CCc1cc(Br)cc2cc([C@H](O)CCl)oc12	5956220	GPOBDLAUCDZDIJ-SNVBAGLBSA-N	303.583	4.030	50	30	DIGC	
COc1ccc(-c2cccc(CBr)c2)cc1OC	21300788	OYIMZUQEXLAKSK-UHFFFAOYSA-N	307.187	4.266	50	30	DIGC	
N#C/C(=C\c1ccc(C#Cc2ccccc2)cc1)C(=O)c1ccco1	4362657	LKKFKIFDKUNUEA-HMMYKYKNSA-N	323.351	4.469	50	30	DIGC	
O=C=Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1	59445397	DIBJOUIDJQRDBM-UHFFFAOYSA-N	304.026	4.197	50	30	DIGC	
COc1cc(/C=C(\C#N)c2ccc(C)cc2)cc(OC)c1OC	113224	SELOPQNASRRGHM-CXUHLZMHSA-N	309.365	4.085	50	30	DIGC	
Fc1cc(CBr)c(Br)cc1Cl	146853537	CBRPVBTZGPTRHD-UHFFFAOYSA-N	302.368	4.137	50	30	DIGC	
O=C(Nc1ccc(Cl)c(Cl)c1Cl)C(Cl)Cl	140374	IWEJBDPAZGCUQF-UHFFFAOYSA-N	307.391	4.389	50	30	DIGC	
CCOC(=O)/C(C#N)=C(\SC)Sc1ccc(Cl)cc1	15444241	CRHWLBVNNMKILI-ACCUITESSA-N	313.831	4.093	50	30	DIGC	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C#N)cc2)cc1Cl	90678	SZORQRYZMCYJAV-OVCLIPMQSA-N	321.767	4.066	50	30	DIGC	
Cc1ccc(NNC(=O)c2c(F)cccc2Cl)cc1Cl	147445	GZLOTHTYTAVNKZ-UHFFFAOYSA-N	313.159	4.198	50	30	DIGC	
IC[C@@H]1CCC2(CCCCCCC2)O1	307651186	LJBPTJHRFJGHLY-NSHDSACASA-N	308.203	4.084	50	30	DIGC	
COc1cc(CCO[Si](C)(C)C)ccc1O[Si](C)(C)C	195782635	FGAGLERAOVICRT-UHFFFAOYSA-N	312.558	4.303	50	30	DIGC	
CC(C)(C)c1ccc(C(=O)NNc2ccc(F)cc2F)cc1	152975	IHRGWTRNWBWSBN-UHFFFAOYSA-N	304.340	4.019	50	30	DIGC	
CCOC(=O)c1sc2ccsc2c1CBr	32628234	HIGDLGTWFIZCDA-UHFFFAOYSA-N	305.218	4.034	50	30	DIGC	in-vitro
BrC(Br)c1ccc2ncccc2c1	100327295	AYXSMDUJMLPQJT-UHFFFAOYSA-N	300.981	4.023	50	30	DIGC	
O=C(NNc1cc(Cl)ccc1Cl)c1ccc(F)cc1F	146465	RWBCUCGQKHBTCD-UHFFFAOYSA-N	317.122	4.029	50	30	DIGC	
COc1ccc2ccccc2c1-c1cc(CBr)on1	70427098	SCCIEJULFOJNNS-UHFFFAOYSA-N	318.170	4.398	50	30	DIGC	in-vitro
CC(C)(C)OC(=O)N1CCC(=C(C#N)c2ccc(F)cc2)CC1	310026973	VUKFZDKBNXUQBZ-UHFFFAOYSA-N	316.376	4.134	50	30	DIGC	
C[Si](C)(C)OC(=O)c1cc2ccccc2n1[Si](C)(C)C	195791762	HHOXVJKLMZZOLH-UHFFFAOYSA-N	305.526	4.316	50	30	DIGC	
CCCc1ccc(C(=O)NNc2c(Cl)cncc2Cl)cc1	146799	DTJAHFUPAWOALN-UHFFFAOYSA-N	324.211	4.098	50	30	DIGC	
O=C(NNc1ccc(F)cc1)c1sc2ccccc2c1Cl	148642	HLMABQWRWDPAFQ-UHFFFAOYSA-N	320.776	4.451	50	30	DIGC	
C[C@H](Br)C(=O)c1ccc(Oc2ccccc2)cc1	37325032	GREFNWJIXOAHOJ-NSHDSACASA-N	305.171	4.445	50	30	DIGC	
CN(C)c1ccc(/C=C(\C#N)C(=O)c2cccs2)c(Cl)c1	4306186	FNZDIGQSLHBZPW-XYOKQWHBSA-N	316.813	4.257	50	30	DIGC	
Cc1ccc(NNC(=O)c2sccc2Cl)cc1Cl	147438	AQXOVRJFDFJQJW-UHFFFAOYSA-N	301.198	4.120	50	30	DIGC	
CN(Cc1ccccc1)C[C@@H](CBr)c1ccccc1	86563553	ZMUSHPCHOQOMRG-QGZVFWFLSA-N	318.258	4.297	50	30	DIGC	
Cc1c(/C=C(\C#N)S(=O)(=O)C(C)(C)C)sc2ccccc12	172411	BIZAFLRWZNGHQO-FMIVXFBMSA-N	319.451	4.288	50	30	DIGC	
N=C(Nc1ccccc1)SSC(=N)Nc1ccccc1	6095663	CZKMHYBROYUFDV-UHFFFAOYSA-N	302.428	4.462	50	30	DIGC	
O=C(CBr)c1ccc(Cl)c(Cl)c1Cl	33606881	VLDDCKKHWOFPMO-UHFFFAOYSA-N	302.382	4.224	50	30	DIGC	
CCOC(=O)N/N=C(\CC)c1ccc(-c2ccccc2F)cc1	13469156	MPNIRNRTNQXNJT-LVZFUZTISA-N	314.360	4.353	50	30	DIGC	
CC(C)c1ccc(NNC(=O)c2c(F)cccc2Cl)cc1	147710	GQZDLSIVTRDZRV-UHFFFAOYSA-N	306.768	4.359	50	30	DIGC	
Cc1cc(Cl)ccc1NNC(=O)c1c(F)cccc1Cl	147491	HDGKENUQTAWONZ-UHFFFAOYSA-N	313.159	4.198	50	30	DIGC	
c1ccc(P(c2ccccc2)c2nc3ccccc3s2)cc1	100498258	XDEDTYVDZKDILS-UHFFFAOYSA-N	319.369	4.055	50	30	DIGC	
FC(F)(Br)C(F)(F)CCCCBr	111865230	MSCYBLFBOITJFS-UHFFFAOYSA-N	315.930	4.175	50	30	DIGC	
Br[C@@H]1C[C@H]2c3ccccc3[C@@H]1C[C@H]2Br	223577928	XHMCGNJBDOSJKK-NNYUYHANSA-N	316.036	4.188	50	30	DIGC	
O=C(NNc1cc(C(F)(F)F)ccc1Cl)C1CCCCC1	152277	SSSYZXGBVLVSCK-UHFFFAOYSA-N	320.742	4.382	50	30	DIGC	
CN(C)[C@H](CCl)CN1c2ccccc2Sc2ccccc21	141984681	WRQIZLONMDEJIJ-CYBMUJFWSA-N	318.873	4.458	50	30	DIGC	
Clc1ccc(C(CBr)CBr)cc1	118099371	OKQLPOYEXSWCDZ-UHFFFAOYSA-N	312.432	4.213	50	30	DIGC	
Cc1cc(Cl)ccc1NNC(=O)c1sccc1Cl	147486	QZOLMPHZKRWIEW-UHFFFAOYSA-N	301.198	4.120	50	30	DIGC	
Cc1c(C(=O)/C(C#N)=C/N(C)C)sc2ccc(Cl)cc12	172433	AQNHIVNEZXRPBS-CSKARUKUSA-N	304.802	4.015	50	30	DIGC	
Cc1c(/C=N/NC(=O)NCc2ccccc2)sc2ccccc12	172602	KASMNJZYOMETNA-UDWIEESQSA-N	323.421	4.043	50	30	DIGC	
CCOC(=O)N/N=C(\C)c1sc2ccc(Cl)cc2c1C	4366116	ZMZMYKGURNGMNP-CXUHLZMHSA-N	310.806	4.333	50	30	DIGC	
O=P(ON=C=S)(Oc1ccccc1)Oc1ccccc1	138645092	YZIGJSRMNVLSLN-UHFFFAOYSA-N	307.267	4.287	50	30	DIGC	
O=C(CCc1ccccc1)NNc1cc(Cl)cc(Cl)c1	153235	NIGWDDNSFVQGGZ-UHFFFAOYSA-N	309.196	4.069	50	30	DIGC	
BrCc1ccc(OCC2CC2)c(Br)c1	62703500	PAZUSJAQBKLWAN-UHFFFAOYSA-N	320.024	4.133	50	30	DIGC	
CC(C)(C)C(=O)[C@@H](Cl)C(=O)Nc1ccc(Cl)cc1Cl	5351307	NQACSEZYALURGG-SNVBAGLBSA-N	322.619	4.155	50	30	DIGC	
CC(C)(C)c1ccc(C(=O)NNc2ccc(Cl)cc2)cc1	152296	ZVKDCEHOAGVCPX-UHFFFAOYSA-N	302.805	4.394	50	30	DIGC	
CCc1ccc(C(=O)NNc2cc(Cl)ccc2Cl)cc1	146645	KIYPAMLDJFOUEN-UHFFFAOYSA-N	309.196	4.313	50	30	DIGC	
Fc1ccc(COc2cccc(CBr)c2)c(F)c1	50885115	NOCWLAROHQZESE-UHFFFAOYSA-N	313.141	4.439	50	30	DIGC