smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC[C@]12O[C@H]1[C@@]1(COC(C)(C)O1)[C@H]1OC(C)(C)O[C@H]1[C@H]2O	2265352221	WRLYWFDBXSJQRE-BNLFXNIWSA-N	300.351	0.950	30	30	DCEC	
COC(=O)[C@H](CCC(=O)NCCC#N)NC(=O)OC(C)(C)C	38539711	DJFUBCSOCQDINO-JTQLQIEISA-N	313.354	0.863	30	30	DCEC	
CO/N=C(\C(=O)n1n[n+]([O-])c2ccccc21)c1csc(N)n1	21991784	BOOZZGFERNQMGC-GDNBJRDFSA-N	318.318	0.399	30	30	DCEC	
CCOC(=O)[C@@H](C)N1C(=O)/C(=N\NC(N)=S)c2ccccc21	536554698	BQBCTGSDDHTLQC-QOYDFYKXSA-N	320.374	0.522	30	30	DCEC	
CO[C@H]1C(=NO)SC(=NC(=O)C(C)(C)C)N1CC(N)=O	255984542	KYSSQRVLHARZJQ-QMMMGPOBSA-N	302.356	0.209	30	30	DCEC	
CCOC(=O)C1=C/C(=N/O)[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@H]12	116596647	XZLDQWNCJXNILN-CDDNFHPGSA-N	312.322	0.345	30	30	DCEC	
C(CC[C@H](COC[C@@H]1CO1)OC[C@H]1CO1)COC[C@H]1CO1	256016148	ZOFKPALYCTZEQT-BARDWOONSA-N	302.367	0.772	30	30	DCEC	
CC(C)n1cc(/C(N)=N/O)c(=O)n(Cc2ccccc2)c1=O	13658648	AJBWQWDJFIRUNT-UHFFFAOYSA-N	302.334	0.734	30	30	DCEC	
CC1=CC(=NNC(N)=S)c2ccccc2C1=NNC(N)=S	263610415	WCLAHFZGBBDJEC-UHFFFAOYSA-N	318.431	0.721	30	30	DCEC	
C=CCOC[C@@H](COC(=O)CC(C)=O)OC(=O)CC(C)=O	38633534	OIXNSZFKABMIDN-LBPRGKRZSA-N	300.307	0.602	30	30	DCEC	
N/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cnccn1	4394856	IPMSLSFOKNNXBO-UHFFFAOYSA-N	311.754	0.729	30	30	DCEC	
CCCCCC[C@@H](C)[C@H](S)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	96347169	JWWSBIKPZOVQFF-HUXGKSLCSA-N	310.456	0.327	30	30	DCEC	
COC(=O)c1cc(C#N)cc(B(O)OC(C)(C)C(C)(C)O)c1	2265362129	NVQUXIGSWBUHKX-UHFFFAOYSA-N	305.139	0.598	30	30	DCEC	
CCOC(=O)[C@H](C)N1C(=O)/C(=N\NC(N)=S)c2ccccc21	536554697	BQBCTGSDDHTLQC-OPVNVCPSSA-N	320.374	0.522	30	30	DCEC	
CCCCCC[C@H](C)[C@H](S)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	96347170	JWWSBIKPZOVQFF-OKDXSUHISA-N	310.456	0.327	30	30	DCEC	
C(CC[C@H](COC[C@@H]1CO1)OC[C@H]1CO1)COC[C@@H]1CO1	256016149	ZOFKPALYCTZEQT-TUVASFSCSA-N	302.367	0.772	30	30	DCEC	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@]1(F)C#N	106385671	TVLDSZTUKGEGGQ-WYUUTHIRSA-N	303.242	0.001	30	30	DCEC	
CS(=O)(=O)O[C@H]1C(=O)OC[C@H]2O[C@H](c3ccccc3)O[C@H]21	96327815	QJGFRVJLPUJANJ-UZWSLXQKSA-N	314.315	0.371	30	30	DCEC	
CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@H](F)C[C@H]1C#N	204120206	VQKSCYBKUIDZEI-OLZOCXBDSA-N	324.400	0.830	30	30	DCEC	
COC(=O)c1cnc(-n2ncc(C#N)c2N)nc1C(F)(F)F	117150	QKCWZANTLNQWFM-UHFFFAOYSA-N	312.211	0.922	30	30	DCEC	
CCCCCC[C@@H](C)[C@@H](S)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	96347171	JWWSBIKPZOVQFF-YOVYLDAJSA-N	310.456	0.327	30	30	DCEC	
Cc1ccc(S(=O)(=O)N2CC[C@H](OS(C)(=O)=O)C2)cc1	34256031	DCOXGEZFAKTYAG-NSHDSACASA-N	319.404	0.734	30	30	DCEC	
C(CC[C@H](COC[C@@H]1CO1)OC[C@@H]1CO1)COC[C@@H]1CO1	111887867	ZOFKPALYCTZEQT-KBUPBQIOSA-N	302.367	0.772	30	30	DCEC	
C=CCCCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1OCCCC=C	2265351464	ATZSBPISBQPEPW-OSLXHZNNSA-N	316.394	0.146	30	30	DCEC	
CC(C)(C)OC(=O)NCCCC(=O)ON1C(=O)CCC1=O	137882502	FZHPNVGBJRBWRE-UHFFFAOYSA-N	300.311	0.899	30	30	DCEC	
O=C(Cc1cc(=O)oc2cc(O)ccc12)ON1C(=O)CCC1=O	388773	WAXLJIJDTHFUBJ-UHFFFAOYSA-N	317.253	0.648	30	30	DCEC	
C#CCNC(=O)c1ccc(B(O)OC(C)(C)C(C)(C)O)cc1	221782652	MAGKHRNUCUPDHF-UHFFFAOYSA-N	303.167	0.303	30	30	DCEC	
COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C	34363010	QXGDJXLJHBZELB-IUCAKERBSA-N	323.367	0.514	30	30	DCEC	
COC(=O)[C@H]1C[C@H](OS(C)(=O)=O)CN1C(=O)OC(C)(C)C	2527726	QXGDJXLJHBZELB-DTWKUNHWSA-N	323.367	0.514	30	30	DCEC	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1SCCC#N	43771765	NNFUOOPYEYBTCR-HBNTYKKESA-N	311.363	0.198	30	30	DCEC	
CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@@H]1C#N	204120188	VQKSCYBKUIDZEI-QWHCGFSZSA-N	324.400	0.830	30	30	DCEC	
COCn1nc(Br)c(B2OC(C)(C)C(C)(C)O2)n1	2265385131	FSLCTFFJOMEKQZ-UHFFFAOYSA-N	317.980	0.944	30	30	DCEC	
COC(=O)CC(=O)C(=NNc1ccc(OC)cc1)C(=O)OC	254383740	JJXKNYISYDAOFZ-UHFFFAOYSA-N	308.290	0.768	30	30	DCEC	
N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@@H]1CC[C@H](Cn2cncn2)C1	43129721	JSYGLDMGERSRPC-FQUUOJAGSA-N	320.372	0.499	30	30	DCEC	
C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)COC(C)=O)[C@H]2C(=C)[C@@H](O)C[C@@H]12	5166172	XIVYFPUTCCJWCJ-ODIPTECFSA-N	322.357	0.725	30	30	DCEC	
C=C(C)C(=O)OCC(COC(=O)C(=C)C)OP(=O)(O)O	34065239	XKGZMSUSCOSLIO-UHFFFAOYSA-N	308.223	0.703	30	30	DCEC	
COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)/C(=C\N(C)C)C2=O	168909	UJCHZHUEBGNMOD-WQLSENKSSA-N	324.358	0.839	30	30	DCEC	
N#COc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1	201740424	UFXLFUCCPPETSE-LBPRGKRZSA-N	314.349	0.458	30	30	DCEC	
CC(C)(O)C(C)(C)OB(O)c1cccc(NC(=O)CCC=O)c1	200332815	MNQGBXMMLGXBSD-UHFFFAOYSA-N	321.182	0.858	30	30	DCEC	
Cc1nc(N/C(N)=N/S(=O)(=O)c2ccc(N)cc2)oc1C	5419412	IJZUQDQOAFUFJY-UHFFFAOYSA-N	309.351	0.989	30	30	DCEC	in-man
C=CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O	38341827	OMBCPFYQIULSGV-VUVWGQCBSA-N	308.330	0.750	30	30	DCEC	
CC1(C)OB(c2ccc(S(N)(=O)=O)cc2F)OC1(C)C	306664235	RQLHBIWRXKWKMW-UHFFFAOYSA-N	301.148	0.772	30	30	DCEC	
C/C(=N\OCC(=O)NCCN1CCOCC1)c1ccccc1	33839116	GWINSULFTHIAJC-NBVRZTHBSA-N	305.378	0.876	30	30	DCEC	
CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@H](F)C[C@@H]1C#N	204120177	VQKSCYBKUIDZEI-CHWSQXEVSA-N	324.400	0.830	30	30	DCEC	
CCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	58549771	QFAPUKLCALRPLH-QMIVOQANSA-N	306.399	0.554	30	30	DCEC	
C=CCCCO[C@@H]1[C@@H](OCCCC=C)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	2265351463	ATZSBPISBQPEPW-JQOWZUPLSA-N	316.394	0.146	30	30	DCEC	
N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1	13110629	BLSRPSJKONAWIR-UHFFFAOYSA-N	303.771	0.676	30	30	DCEC	
C=CCOC[C@H](COC(=O)CC(C)=O)OC(=O)CC(C)=O	38633531	OIXNSZFKABMIDN-GFCCVEGCSA-N	300.307	0.602	30	30	DCEC	
C(CC[C@H](COC[C@@H]1CO1)OC[C@@H]1CO1)COC[C@H]1CO1	111887865	ZOFKPALYCTZEQT-LXTVHRRPSA-N	302.367	0.772	30	30	DCEC	
N=C(N)N=C1NC(=O)C(=Cc2ccccc2-n2cncn2)S1	2265278770	BXLLLJRYQMAJJL-UHFFFAOYSA-N	313.346	0.721	30	30	DCEC	
CC(COC(=O)CCS)(COC(=O)CCS)C(=O)O	33605515	WFYBQZGINNOOHO-UHFFFAOYSA-N	310.393	0.804	30	30	DCEC	
CO[C@@H]1C(=NO)SC(=NC(=O)C(C)(C)C)N1CC(N)=O	255984541	KYSSQRVLHARZJQ-MRVPVSSYSA-N	302.356	0.209	30	30	DCEC	
CS(=O)(=O)O[C@H]1C(=O)OC[C@H]2O[C@@H](c3ccccc3)O[C@H]21	96327816	QJGFRVJLPUJANJ-PRULPYPASA-N	314.315	0.371	30	30	DCEC	
CCCCCC[C@H](C)[C@@H](S)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	96347172	JWWSBIKPZOVQFF-GMDXDWKASA-N	310.456	0.327	30	30	DCEC	
N#Cc1cccnc1N1CCN(C(=O)CSCC(=O)O)CC1	151337	HRBMNWBPZFURPQ-UHFFFAOYSA-N	320.374	0.420	30	30	DCEC	
C=CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1O	95921618	OMBCPFYQIULSGV-SDSMMKDESA-N	308.330	0.750	30	30	DCEC	
CCn1c(=O)/c(=C/Nc2ccccc2)s/c1=C(/C#N)C(=O)O	26522428	SWLRONFWCBZUSI-PMGAGZRRSA-N	315.354	0.539	30	30	DCEC	
COC(=O)CCNC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1	953033928	AXGOUOGZOFJJOP-UHFFFAOYSA-N	323.158	0.303	30	30	DCEC