smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cn(CC(=O)N2CC3CC2(C(=O)[O-])C3)c(=O)[n-]c1=O	ZINC001574249269	983202340	/nfs/dbraw/zinc/20/23/40/983202340.db2.gz	UNOIHWCCMLCQTF-UHFFFAOYSA-N	-2	0	304.262	-1.104	20	30		DAEDRL
O=C([O-])C[C@H](C(=O)Oc1nccc(/C=N/O)n1)[C@@H](O)C(=O)[O-]	ZINC001226257325	780333122	/nfs/dbraw/zinc/33/31/22/780333122.db2.gz	ZFFBUXYKTAVWNL-SWJHBWKFSA-N	-2	0	313.222	-1.274	20	30		DAEDRL
COCCN(CC(=O)[O-])C(=O)CCn1cc(C#N)c(=O)[n-]c1=O	ZINC001593996956	956902994	/nfs/dbraw/zinc/90/29/94/956902994.db2.gz	PWZURZYOKDBXQD-UHFFFAOYSA-N	-2	0	324.293	-1.230	20	30		DAEDRL
COC[C@@]1(C(=O)[O-])CCN(c2[n-]c(=O)n(C)c(=O)c2C#N)C1	ZINC001574141445	962578240	/nfs/dbraw/zinc/57/82/40/962578240.db2.gz	NHVJLEHCZQCSON-CYBMUJFWSA-N	-2	0	308.294	-1.127	20	30		DAEDRL
C=CCOC[C@@H](NC(=O)Cn1[n-]cc2c(=O)ncnc1-2)C(=O)[O-]	ZINC001588856265	984398501	/nfs/dbraw/zinc/39/85/01/984398501.db2.gz	FYWXNJSHXHZRJK-SECBINFHSA-N	-2	0	321.293	-1.157	20	30		DAEDRL
COCCN(CCC#N)S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000584533126	337357363	/nfs/dbraw/zinc/35/73/63/337357363.db2.gz	ROSJDLMJSLYZFP-QMMMGPOBSA-N	-2	0	323.327	-1.389	20	30		DAEDRL
C=CCOC[C@H](CS(=O)(=O)[O-])Oc1c([O-])c(=O)c(=O)c1=O	ZINC001225830979	775482035	/nfs/dbraw/zinc/48/20/35/775482035.db2.gz	OLLGQEYGYZLNJK-ZCFIWIBFSA-N	-2	0	320.275	-1.814	20	30		DAEDRL
O=C([O-])C[C@@H](C(=O)Oc1nccc(/C=N/O)n1)[C@H](O)C(=O)[O-]	ZINC001226257330	780332695	/nfs/dbraw/zinc/33/26/95/780332695.db2.gz	ZFFBUXYKTAVWNL-ZAGLXUDESA-N	-2	0	313.222	-1.274	20	30		DAEDRL
N#Cc1cn(CCC(=O)N2CCO[C@H](C(=O)[O-])C2)c(=O)[n-]c1=O	ZINC001594633128	956356351	/nfs/dbraw/zinc/35/63/51/956356351.db2.gz	OQKBNFNYUVWDQB-VIFPVBQESA-N	-2	0	322.277	-1.477	20	30		DAEDRL
COC[C@]1(C(=O)[O-])CCN(c2[n-]c(=O)n(C)c(=O)c2C#N)C1	ZINC001574141448	962578188	/nfs/dbraw/zinc/57/81/88/962578188.db2.gz	NHVJLEHCZQCSON-ZDUSSCGKSA-N	-2	0	308.294	-1.127	20	30		DAEDRL
COCCN(CCC(=O)[O-])C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001574157441	962694956	/nfs/dbraw/zinc/69/49/56/962694956.db2.gz	ZDJQIPMTDCKJEV-UHFFFAOYSA-N	-2	0	324.293	-1.230	20	30		DAEDRL
C=CCN1C(=O)C(=O)N(CC(=O)[N-]OCCCC(=O)[O-])C1=O	ZINC001588832196	984320034	/nfs/dbraw/zinc/32/00/34/984320034.db2.gz	GUAMLMVQGOFEKQ-UHFFFAOYSA-N	-2	0	313.266	-1.124	20	30		DAEDRL
C#C[C@@H](CO)[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-][C@@H](C#C)CO	ZINC000854770919	663903746	/nfs/dbraw/zinc/90/37/46/663903746.db2.gz	QEEQXBVSBNXORI-YUMQZZPRSA-N	-2	0	324.230	-1.522	20	30		DAEDRL
[NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)C(=O)[O-]	ZINC001143429107	775199255	/nfs/dbraw/zinc/19/92/55/775199255.db2.gz	HQOSFOCHJWVIKS-YFKPBYRVSA-N	-2	0	302.245	-1.386	20	30		DAEDRL
N#Cc1cn(CC(=O)[N-]OCCN2CCCC2=O)c(=O)[n-]c1=O	ZINC001168627552	775909196	/nfs/dbraw/zinc/90/91/96/775909196.db2.gz	RIJRNWRFYUMSGB-UHFFFAOYSA-N	-2	0	321.293	-1.509	20	30		DAEDRL
O=C(Oc1nccc(/C=N/O)n1)[C@H](O)COP(=O)([O-])[O-]	ZINC001226256093	780332392	/nfs/dbraw/zinc/33/23/92/780332392.db2.gz	OOUYDPHZCGMILW-ZQZRWKAKSA-N	-2	0	307.155	-1.340	20	30		DAEDRL
N#Cc1cn(CCC(=O)N2CCO[C@@H](C(=O)[O-])C2)c(=O)[n-]c1=O	ZINC001594633123	956356756	/nfs/dbraw/zinc/35/67/56/956356756.db2.gz	OQKBNFNYUVWDQB-SECBINFHSA-N	-2	0	322.277	-1.477	20	30		DAEDRL
C#CC[C@H](NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O)C(=O)[O-]	ZINC001573302825	962663205	/nfs/dbraw/zinc/66/32/05/962663205.db2.gz	QQZOGSYRTXYZRB-VIFPVBQESA-N	-2	0	304.262	-1.197	20	30		DAEDRL
CO[C@@](C)(C(=O)[O-])C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC001604450613	973276213	/nfs/dbraw/zinc/27/62/13/973276213.db2.gz	KGFVFMJQMKYJTR-CYBMUJFWSA-N	-2	0	322.277	-1.306	20	30		DAEDRL
COCCN(CCC#N)S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-]	ZINC000593266810	372980293	/nfs/dbraw/zinc/98/02/93/372980293.db2.gz	RGXWCVQZGDNHOL-UHFFFAOYSA-N	-2	0	323.327	-1.436	20	30		DAEDRL
C#C[C@H](CO)[N-]C(=O)C(F)(F)C(F)(F)C(=O)[N-][C@H](C#C)CO	ZINC000854770917	663903931	/nfs/dbraw/zinc/90/39/31/663903931.db2.gz	QEEQXBVSBNXORI-HTQZYQBOSA-N	-2	0	324.230	-1.522	20	30		DAEDRL
COCCN(CC(=O)[O-])C(=O)Cn1cc(C#N)c(=O)[n-]c1=O	ZINC001599234174	997916058	/nfs/dbraw/zinc/91/60/58/997916058.db2.gz	NAMCFCCMBVJELO-UHFFFAOYSA-N	-2	0	310.266	-1.620	20	30		DAEDRL
CO[C@@]1(C(=O)[O-])CCN(C(=O)Cn2cc(C#N)c(=O)[n-]c2=O)C1	ZINC001599071156	999333817	/nfs/dbraw/zinc/33/38/17/999333817.db2.gz	QUQQKMOXHUNWOV-ZDUSSCGKSA-N	-2	0	322.277	-1.477	20	30		DAEDRL
N#Cc1nc(NC(=O)CN2CCN(C(=O)[O-])CC2=O)[n-]c1C#N	ZINC000740325690	603101394	/nfs/dbraw/zinc/10/13/94/603101394.db2.gz	XDGAYHOPPNYTAE-UHFFFAOYSA-N	-2	0	317.265	-1.086	20	30		DAEDRL
N#Cc1cn(CC(=O)N2CCO[C@@H](C(=O)[O-])C2)c(=O)[n-]c1=O	ZINC001574249337	960503516	/nfs/dbraw/zinc/50/35/16/960503516.db2.gz	VLIRTOAQGYXLEB-MRVPVSSYSA-N	-2	0	308.250	-1.867	20	30		DAEDRL
N#Cc1cn(CC(=O)N2CCSC[C@@H]2C(=O)[O-])c(=O)[n-]c1=O	ZINC001571162981	961946446	/nfs/dbraw/zinc/94/64/46/961946446.db2.gz	AXMZLUPBNWNMMD-MRVPVSSYSA-N	-2	0	324.318	-1.151	20	30		DAEDRL
C#CC[C@@H](NC(=O)CCn1cc(C#N)c(=O)[n-]c1=O)C(=O)[O-]	ZINC001573302823	962663276	/nfs/dbraw/zinc/66/32/76/962663276.db2.gz	QQZOGSYRTXYZRB-SECBINFHSA-N	-2	0	304.262	-1.197	20	30		DAEDRL
C=CCOC[C@@H](CS(=O)(=O)[O-])Oc1c([O-])c(=O)c(=O)c1=O	ZINC001225830978	775482429	/nfs/dbraw/zinc/48/24/29/775482429.db2.gz	OLLGQEYGYZLNJK-LURJTMIESA-N	-2	0	320.275	-1.814	20	30		DAEDRL
O=C([O-])C[C@@H](C(=O)Oc1nccc(/C=N/O)n1)[C@@H](O)C(=O)[O-]	ZINC001226257316	780331991	/nfs/dbraw/zinc/33/19/91/780331991.db2.gz	ZFFBUXYKTAVWNL-HFORIIBBSA-N	-2	0	313.222	-1.274	20	30		DAEDRL
O=C([O-])C[C@H](C(=O)Oc1nccc(/C=N/O)n1)[C@H](O)C(=O)[O-]	ZINC001226257320	780332576	/nfs/dbraw/zinc/33/25/76/780332576.db2.gz	ZFFBUXYKTAVWNL-QIOVTDOZSA-N	-2	0	313.222	-1.274	20	30		DAEDRL
N#Cc1cn(C2CN(C(=O)NCCC(=O)[O-])C2)c(=O)[n-]c1=O	ZINC001594631425	956341437	/nfs/dbraw/zinc/34/14/37/956341437.db2.gz	GZRBPDPGPVYUIF-UHFFFAOYSA-N	-2	0	307.266	-1.138	20	30		DAEDRL
N#Cc1cn(CC(=O)N2CCSC[C@H]2C(=O)[O-])c(=O)[n-]c1=O	ZINC001571162982	961946363	/nfs/dbraw/zinc/94/63/63/961946363.db2.gz	AXMZLUPBNWNMMD-QMMMGPOBSA-N	-2	0	324.318	-1.151	20	30		DAEDRL
C=CCOC[C@H](NC(=O)Cn1[n-]cc2c(=O)ncnc1-2)C(=O)[O-]	ZINC001588856270	984398147	/nfs/dbraw/zinc/39/81/47/984398147.db2.gz	FYWXNJSHXHZRJK-VIFPVBQESA-N	-2	0	321.293	-1.157	20	30		DAEDRL
N#Cc1cn(CC(=O)N2CCO[C@H](C(=O)[O-])C2)c(=O)[n-]c1=O	ZINC001574249345	960503144	/nfs/dbraw/zinc/50/31/44/960503144.db2.gz	VLIRTOAQGYXLEB-QMMMGPOBSA-N	-2	0	308.250	-1.867	20	30		DAEDRL
CO[C@](C)(C(=O)[O-])C(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1	ZINC001604450618	973276674	/nfs/dbraw/zinc/27/66/74/973276674.db2.gz	KGFVFMJQMKYJTR-ZDUSSCGKSA-N	-2	0	322.277	-1.306	20	30		DAEDRL
C[C@@H]1CN(C(=O)Cn2cc(C#N)c(=O)[n-]c2=O)C[C@@H](C(=O)[O-])O1	ZINC001599855689	989084788	/nfs/dbraw/zinc/08/47/88/989084788.db2.gz	OJCIREMUQIXJLN-APPZFPTMSA-N	-2	0	322.277	-1.479	20	30		DAEDRL
CO[C@]1(C(=O)[O-])CCN(C(=O)Cn2cc(C#N)c(=O)[n-]c2=O)C1	ZINC001599071155	999333991	/nfs/dbraw/zinc/33/39/91/999333991.db2.gz	QUQQKMOXHUNWOV-CYBMUJFWSA-N	-2	0	322.277	-1.477	20	30		DAEDRL
COCCN(CCC#N)S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000577639651	341926488	/nfs/dbraw/zinc/92/64/88/341926488.db2.gz	ROSJDLMJSLYZFP-MRVPVSSYSA-N	-2	0	323.327	-1.389	20	30		DAEDRL
O=C([N-]CC#CCO)C(F)(F)C(F)(F)C(=O)[N-]CC#CCO	ZINC000839756200	663806944	/nfs/dbraw/zinc/80/69/44/663806944.db2.gz	SSYYKFLYJOGGSQ-UHFFFAOYSA-N	-2	0	324.230	-1.519	20	30		DAEDRL
C=C(CNC(=O)c1cc(=O)[nH][n-]1)CNC(=O)c1cc(=O)[nH][n-]1	ZINC000856339331	663907432	/nfs/dbraw/zinc/90/74/32/663907432.db2.gz	UNGJLAWAOMGJEF-UHFFFAOYSA-N	-2	0	306.282	-2.473	20	30		DAEDRL
[NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)C(=O)[O-]	ZINC001143429105	775199583	/nfs/dbraw/zinc/19/95/83/775199583.db2.gz	HQOSFOCHJWVIKS-RXMQYKEDSA-N	-2	0	302.245	-1.386	20	30		DAEDRL