smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)C[C@H](NS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C(=O)[O-]	ZINC000275170069	483024733	/nfs/dbraw/zinc/02/47/33/483024733.db2.gz	BUTXZTUQNKFTPJ-ZETCQYMHSA-N	-1	2	372.315	-1.269	20	0		FAADLM
O=C([O-])CNC(=O)CCNS(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1	ZINC000278210433	483037704	/nfs/dbraw/zinc/03/77/04/483037704.db2.gz	HVRPYDCGYFMCTN-UHFFFAOYSA-N	-1	2	371.331	-1.695	20	0		FAADLM
Cc1cc(C(=O)NCCC(=O)[N-]S(C)(=O)=O)[nH]c2nc(=O)[nH]c(=O)c1-2	ZINC000282363126	483047101	/nfs/dbraw/zinc/04/71/01/483047101.db2.gz	XQGNCRFOJXMYAQ-UHFFFAOYSA-N	-1	2	369.359	-1.060	20	0		FAADLM
O=C([O-])[C@@]1(NS(=O)(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)CCOC1	ZINC000368520457	483211212	/nfs/dbraw/zinc/21/12/12/483211212.db2.gz	VJTVDEHKKANYPY-GFCCVEGCSA-N	-1	2	356.316	-1.042	20	0		FAADLM
O=C([O-])[C@]1(NS(=O)(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)CCOC1	ZINC000368520458	272840309	/nfs/dbraw/zinc/84/03/09/272840309.db2.gz	VJTVDEHKKANYPY-LBPRGKRZSA-N	-1	2	356.316	-1.042	20	0		FAADLM
O=c1nc(CCNS(=O)(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)[n-]o1	ZINC000470248181	483423770	/nfs/dbraw/zinc/42/37/70/483423770.db2.gz	WWXMFKUWIMQRBX-UHFFFAOYSA-N	-1	2	354.304	-1.367	20	0		FAADLM
CC(C)Nc1nc(N2CCc3[nH]nc(C(=O)[O-])c3C2)nc(NCCO)[nH+]1	ZINC000567504908	483649897	/nfs/dbraw/zinc/64/98/97/483649897.db2.gz	FCUJLGNMLCOFNU-UHFFFAOYSA-N	-1	2	362.394	-1.076	20	0		FAADLM
CN(CCN1CCN(C(=O)[O-])CC1)C(=O)Cn1[nH]cc2c(=O)ncnc1-2	ZINC000739683893	602513883	/nfs/dbraw/zinc/51/38/83/602513883.db2.gz	AEWCQRHOJAZVCU-UHFFFAOYSA-N	-1	2	363.378	-1.175	20	0		FAADLM
O=C([O-])CN(CCN1CCOCC1)C(=O)Cn1[nH]cc2c(=O)ncnc1-2	ZINC000739787251	600263304	/nfs/dbraw/zinc/26/33/04/600263304.db2.gz	YYHNRWFNEGKYLY-UHFFFAOYSA-N	-1	2	364.362	-1.683	20	0		FAADLM
O=C([O-])N1CCN(C(=O)CNC(=O)Cn2[nH]cc3c(=O)ncnc2-3)CC1	ZINC000740387144	602504361	/nfs/dbraw/zinc/50/43/61/602504361.db2.gz	JMUAITQDBXOAFU-UHFFFAOYSA-N	-1	2	363.334	-1.990	20	0		FAADLM
CC(=O)NCCN(C(=O)Cn1[nH]cc2c(=O)ncnc1-2)[C@H](C)C(=O)[O-]	ZINC000781134655	597684088	/nfs/dbraw/zinc/68/40/88/597684088.db2.gz	CNKBZGBJGWFORG-MRVPVSSYSA-N	-1	2	350.335	-1.491	20	0		FAADLM
CC(=O)NCCN(C(=O)Cn1[nH]cc2c(=O)ncnc1-2)[C@@H](C)C(=O)[O-]	ZINC000781134660	597684132	/nfs/dbraw/zinc/68/41/32/597684132.db2.gz	CNKBZGBJGWFORG-QMMMGPOBSA-N	-1	2	350.335	-1.491	20	0		FAADLM
C[C@@H](NC(=O)[O-])[C@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)CCO1	ZINC000825308752	604724553	/nfs/dbraw/zinc/72/45/53/604724553.db2.gz	GYFRDUUDOWEXPX-PSASIEDQSA-N	-1	2	350.335	-1.045	20	0		FAADLM
C[C@@H](NC(=O)[O-])[C@@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)CCO1	ZINC000825308753	604724593	/nfs/dbraw/zinc/72/45/93/604724593.db2.gz	GYFRDUUDOWEXPX-SCZZXKLOSA-N	-1	2	350.335	-1.045	20	0		FAADLM
C[C@H](NC(=O)[O-])[C@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)CCO1	ZINC000825308754	604724532	/nfs/dbraw/zinc/72/45/32/604724532.db2.gz	GYFRDUUDOWEXPX-WCBMZHEXSA-N	-1	2	350.335	-1.045	20	0		FAADLM
C[C@H](NC(=O)[O-])[C@@H]1CN(C(=O)Cn2[nH]cc3c(=O)ncnc2-3)CCO1	ZINC000825308755	604724714	/nfs/dbraw/zinc/72/47/14/604724714.db2.gz	GYFRDUUDOWEXPX-WPRPVWTQSA-N	-1	2	350.335	-1.045	20	0		FAADLM
CN(CC(=O)N1CCN(C(=O)[O-])CC1)C(=O)C[C@H]1SC(=N)NC1=O	ZINC000828095251	603378214	/nfs/dbraw/zinc/37/82/14/603378214.db2.gz	DKTTXSRQWNMDCA-MRVPVSSYSA-N	-1	2	357.392	-1.177	20	0		FAADLM
CN(CC(=O)N1CCN(C(=O)[O-])CC1)C(=O)C[C@@H]1SC(=N)NC1=O	ZINC000828095252	603377999	/nfs/dbraw/zinc/37/79/99/603377999.db2.gz	DKTTXSRQWNMDCA-QMMMGPOBSA-N	-1	2	357.392	-1.177	20	0		FAADLM
O=C(C[C@@H]1NC(=O)NC1=O)Nc1nc(N2CCN(C(=O)[O-])CC2)n[nH]1	ZINC000834013147	605939514	/nfs/dbraw/zinc/93/95/14/605939514.db2.gz	RRNNWTMSJUBXPX-LURJTMIESA-N	-1	2	352.311	-1.859	20	0		FAADLM
C[N@@H+]1CCO[C@@H](C(=O)N2C[C@@H](NC(=O)c3cnc[nH]c3=O)[C@@H](O)C2)C1	ZINC000967721459	659132585	/nfs/dbraw/zinc/13/25/85/659132585.db2.gz	MLEJITPIMBSDDR-GRYCIOLGSA-N	-1	2	351.363	-2.186	20	0		FAADLM
C[N@@H+]1CCO[C@H](C(=O)N2C[C@@H](NC(=O)c3cnc[nH]c3=O)[C@@H](O)C2)C1	ZINC000967721462	659132497	/nfs/dbraw/zinc/13/24/97/659132497.db2.gz	MLEJITPIMBSDDR-WOPDTQHZSA-N	-1	2	351.363	-2.186	20	0		FAADLM
O=C(N[C@@H]1CN(C(=O)[C@@H](F)C(F)(F)F)C[C@@H]1O)c1n[nH]c(=O)[n-]c1=O	ZINC000969221130	657106032	/nfs/dbraw/zinc/10/60/32/657106032.db2.gz	RCCSCCVGQXDWCZ-ALEPSDHESA-N	-1	2	369.231	-1.515	20	0		FAADLM
O=C(N[C@@H]1CN(C(=O)C(F)C(F)(F)F)C[C@@H]1O)c1n[nH]c(=O)[n-]c1=O	ZINC000969221130	657106028	/nfs/dbraw/zinc/10/60/28/657106028.db2.gz	RCCSCCVGQXDWCZ-ALEPSDHESA-N	-1	2	369.231	-1.515	20	0		FAADLM
O=C(N[C@@H]1CN(C(=O)[C@H](F)C(F)(F)F)C[C@@H]1O)c1n[nH]c(=O)[n-]c1=O	ZINC000969221131	657105819	/nfs/dbraw/zinc/10/58/19/657105819.db2.gz	RCCSCCVGQXDWCZ-IWGUZYHVSA-N	-1	2	369.231	-1.515	20	0		FAADLM
O=C(N[C@@H]1CN(C(=O)C(F)C(F)(F)F)C[C@@H]1O)c1n[nH]c(=O)[n-]c1=O	ZINC000969221131	657105811	/nfs/dbraw/zinc/10/58/11/657105811.db2.gz	RCCSCCVGQXDWCZ-IWGUZYHVSA-N	-1	2	369.231	-1.515	20	0		FAADLM
O=C(Cn1c(=O)[n-][nH]c1=O)N[C@@H]1CN(C(=O)C(F)C(F)(F)F)C[C@@H]1O	ZINC000969426090	657115124	/nfs/dbraw/zinc/11/51/24/657115124.db2.gz	DLOVBRNXSPFRDA-JCGDXUMPSA-N	-1	2	371.247	-1.722	20	0		FAADLM
O=C(Cn1c(=O)[n-][nH]c1=O)N[C@@H]1CN(C(=O)C(F)C(F)(F)F)C[C@@H]1O	ZINC000969426121	657115207	/nfs/dbraw/zinc/11/52/07/657115207.db2.gz	DLOVBRNXSPFRDA-ZDLURKLDSA-N	-1	2	371.247	-1.722	20	0		FAADLM
O=C(N[C@@H]1CN(C(=O)[C@H](F)C(F)(F)F)C[C@H]1O)c1n[nH]c(=O)[n-]c1=O	ZINC001024864334	657571287	/nfs/dbraw/zinc/57/12/87/657571287.db2.gz	RCCSCCVGQXDWCZ-KODRXGBYSA-N	-1	2	369.231	-1.515	20	0		FAADLM
O=C(N[C@@H]1CN(C(=O)C(F)C(F)(F)F)C[C@H]1O)c1n[nH]c(=O)[n-]c1=O	ZINC001024864334	657571281	/nfs/dbraw/zinc/57/12/81/657571281.db2.gz	RCCSCCVGQXDWCZ-KODRXGBYSA-N	-1	2	369.231	-1.515	20	0		FAADLM
O=C(N[C@@H]1CN(C(=O)[C@@H](F)C(F)(F)F)C[C@H]1O)c1n[nH]c(=O)[n-]c1=O	ZINC001024864337	657571447	/nfs/dbraw/zinc/57/14/47/657571447.db2.gz	RCCSCCVGQXDWCZ-ZMIZWQJLSA-N	-1	2	369.231	-1.515	20	0		FAADLM
O=C(N[C@@H]1CN(C(=O)C(F)C(F)(F)F)C[C@H]1O)c1n[nH]c(=O)[n-]c1=O	ZINC001024864337	657571441	/nfs/dbraw/zinc/57/14/41/657571441.db2.gz	RCCSCCVGQXDWCZ-ZMIZWQJLSA-N	-1	2	369.231	-1.515	20	0		FAADLM
O=C(Cn1c(=O)[n-][nH]c1=O)N[C@@H]1CN(C(=O)C(F)C(F)(F)F)C[C@H]1O	ZINC001024960645	657583758	/nfs/dbraw/zinc/58/37/58/657583758.db2.gz	DLOVBRNXSPFRDA-WYDQCIBASA-N	-1	2	371.247	-1.722	20	0		FAADLM
O=C(Cn1c(=O)[n-][nH]c1=O)N[C@@H]1CN(C(=O)C(F)C(F)(F)F)C[C@H]1O	ZINC001024960652	657583733	/nfs/dbraw/zinc/58/37/33/657583733.db2.gz	DLOVBRNXSPFRDA-XAHCXIQSSA-N	-1	2	371.247	-1.722	20	0		FAADLM
CO[C@@H]1CN(Cc2n[nH]c(=O)[nH]2)C[C@H]1NC(=O)c1n[nH]c(=O)[n-]c1=O	ZINC001081899249	680016213	/nfs/dbraw/zinc/01/62/13/680016213.db2.gz	IIFUJSCLPZNQGS-PHDIDXHHSA-N	-1	2	352.311	-2.264	20	0		FAADLM
Cn1[nH]c(C[N@@H+]2CC[C@@H]3CN(C(=O)[C@@H]4COCCO4)C[C@@H]3C2)nc1=O	ZINC001087893580	790344902	/nfs/dbraw/zinc/34/49/02/790344902.db2.gz	NIKCDZIYWZFGIP-AGIUHOORSA-N	-1	2	351.407	-1.196	20	0		FAADLM
Cn1[nH]c(C[N@@H+]2CC[C@@H]3CN(C(=O)[C@H]4COCCO4)C[C@@H]3C2)nc1=O	ZINC001087893581	790345624	/nfs/dbraw/zinc/34/56/24/790345624.db2.gz	NIKCDZIYWZFGIP-FRRDWIJNSA-N	-1	2	351.407	-1.196	20	0		FAADLM
O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O)C(F)(F)F	ZINC001142770980	790473891	/nfs/dbraw/zinc/47/38/91/790473891.db2.gz	PKHHLSIDESMIKP-UKFBFLRUSA-N	-1	2	355.243	-2.708	20	0		FAADLM
CC(C)NC(=O)[C@@H]1C[C@H]2OCCN(C(=O)[C@@H]([NH3+])Cc3nn[nH]n3)[C@@H]2C1	ZINC001160295424	792897838	/nfs/dbraw/zinc/89/78/38/792897838.db2.gz	MQADDBPEZOJTMH-NNYUYHANSA-N	-1	2	351.411	-1.400	20	0		FAADLM
O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCNC(=O)Cn1nn[n-]c1=S	ZINC001177742049	791012753	/nfs/dbraw/zinc/01/27/53/791012753.db2.gz	DMOFNJVZWFAEBI-QMMMGPOBSA-N	-1	2	368.379	-1.997	20	0		FAADLM
O=C([O-])COc1ccc(S(=O)(=O)Nc2c(O)[nH]c(=O)[nH]c2=S)cc1	ZINC001192750952	792096713	/nfs/dbraw/zinc/09/67/13/792096713.db2.gz	JGVUXZNPPYQITM-SECBINFHSA-N	-1	2	373.368	-1.036	20	0		FAADLM
O=C([O-])COc1ccc(S(=O)(=O)Nc2c(O)[nH]c(=O)[nH]c2=S)cc1	ZINC001192750953	792095818	/nfs/dbraw/zinc/09/58/18/792095818.db2.gz	JGVUXZNPPYQITM-VIFPVBQESA-N	-1	2	373.368	-1.036	20	0		FAADLM
Cn1[n-]c(C(=O)NCCC(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])cc1=O	ZINC001194212618	792188756	/nfs/dbraw/zinc/18/87/56/792188756.db2.gz	VGCOLRIADUDKNG-JTQLQIEISA-N	-1	2	350.335	-1.219	20	0		FAADLM
CCNC(=O)C[N@H+]1C[C@@H](O)[C@H](NC(=O)Cc2c(C)nc(C)[nH]c2=O)C1	ZINC001198613308	792416266	/nfs/dbraw/zinc/41/62/66/792416266.db2.gz	ALCOSPIYANEGFX-CHWSQXEVSA-N	-1	2	351.407	-1.361	20	0		FAADLM
O=c1nc2cn[n-]c2c(O[C@H](C[NH+]2CCOCC2)CS(=O)(=O)[O-])[nH]1	ZINC001233936118	793946510	/nfs/dbraw/zinc/94/65/10/793946510.db2.gz	WFJMOEAKAKMHCO-MRVPVSSYSA-N	-1	2	359.364	-1.386	20	0		FAADLM
O=c1nc2cn[n-]c2c(O[C@@H](C[NH+]2CCOCC2)CS(=O)(=O)[O-])[nH]1	ZINC001233936139	793946610	/nfs/dbraw/zinc/94/66/10/793946610.db2.gz	WFJMOEAKAKMHCO-QMMMGPOBSA-N	-1	2	359.364	-1.386	20	0		FAADLM
[NH3+]CCS(=O)(=O)Nc1cc(S(=O)(=O)[O-])ccc1S(=O)(=O)[O-]	ZINC001237675999	793955448	/nfs/dbraw/zinc/95/54/48/793955448.db2.gz	GZXQPXJMWMWDGE-UHFFFAOYSA-N	-1	2	360.391	-1.120	20	0		FAADLM
NS(=O)(=O)Nc1ncnc2c1ncn2CCOC[P@](=O)([O-])O	ZINC001260074135	794029227	/nfs/dbraw/zinc/02/92/27/794029227.db2.gz	AZXNLXYXDHLQFG-UHFFFAOYSA-N	-1	2	352.269	-1.407	20	0		FAADLM
NS(=O)(=O)Nc1ncnc2c1ncn2CCOC[P@@](=O)([O-])O	ZINC001260074135	794029216	/nfs/dbraw/zinc/02/92/16/794029216.db2.gz	AZXNLXYXDHLQFG-UHFFFAOYSA-N	-1	2	352.269	-1.407	20	0		FAADLM
C[C@H](Cn1cnc2c1ncnc2NS(N)(=O)=O)OC[P@](=O)([O-])O	ZINC001260075159	794029139	/nfs/dbraw/zinc/02/91/39/794029139.db2.gz	ZBVYPLVBSLZFMW-ZCFIWIBFSA-N	-1	2	366.296	-1.018	20	0		FAADLM
C[C@H](Cn1cnc2c1ncnc2NS(N)(=O)=O)OC[P@@](=O)([O-])O	ZINC001260075159	794029131	/nfs/dbraw/zinc/02/91/31/794029131.db2.gz	ZBVYPLVBSLZFMW-ZCFIWIBFSA-N	-1	2	366.296	-1.018	20	0		FAADLM
C[C@@H]1CN(C(=O)CCCS(C)(=O)=O)C[C@H]1[NH2+]Cc1nc(=O)n(C)[nH]1	ZINC001263708392	794077356	/nfs/dbraw/zinc/07/73/56/794077356.db2.gz	CZQXYABQBFGLII-GHMZBOCLSA-N	-1	2	359.452	-1.130	20	0		FAADLM