smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCC[C@H](CC(=O)O)C(=O)[O-]	238623613	572333237	/nfs/dbraw/zinc/33/32/37/572333237.db2.gz	JDPXLXQCMZASTP-ZCFIWIBFSA-N	-1	2	172.180	1.128	10	30		ADEELM
N#CC[C@@H]([NH3+])c1cc(F)cc(F)c1O	104521667	574024903	/nfs/dbraw/zinc/02/49/03/574024903.db2.gz	UOFCIKSJHRCEHZ-MRVPVSSYSA-N	-1	2	198.172	1.584	10	30		ADEELM
C/[NH+]=C/c1c(O)cc(OC)cc1OC	38880948	571859416	/nfs/dbraw/zinc/85/94/16/571859416.db2.gz	HMXFQMXAAXXMKZ-IZZDOVSWSA-N	-1	2	195.218	1.458	10	30		ADEELM
CC(C)(C)C(=O)c1nc[nH]c1C#N	34060832	572049514	/nfs/dbraw/zinc/04/95/14/572049514.db2.gz	RKMIUGBPBUKYPU-UHFFFAOYSA-N	-1	2	177.207	1.510	10	30		ADEELM
[NH3+]C/C(=N/O)c1ccc(Cl)cc1	17064057	572093700	/nfs/dbraw/zinc/09/37/00/572093700.db2.gz	SOHVOBSVFSBXQA-FLIBITNWSA-N	-1	2	184.626	1.477	10	30		ADEELM
C=CCCC(CC)(C(=O)[O-])C(=O)O	238197632	572328607	/nfs/dbraw/zinc/32/86/07/572328607.db2.gz	GLUKVASWBAFJKT-UHFFFAOYSA-N	-1	2	186.207	1.518	10	30		ADEELM
C#CCCCC(CC)(C(=O)[O-])C(=O)O	238197706	572328773	/nfs/dbraw/zinc/32/87/73/572328773.db2.gz	BCVMKEAECFZRRS-UHFFFAOYSA-N	-1	2	198.218	1.356	10	30		ADEELM
C=CCC[C@@H](CC(=O)O)C(=O)[O-]	238643857	572354084	/nfs/dbraw/zinc/35/40/84/572354084.db2.gz	JDPXLXQCMZASTP-LURJTMIESA-N	-1	2	172.180	1.128	10	30		ADEELM
CCCC#C[C@@H](C)C(C(=O)[O-])C(=O)O	238219664	572355165	/nfs/dbraw/zinc/35/51/65/572355165.db2.gz	VEMQLWLGIASZEB-SSDOTTSWSA-N	-1	2	198.218	1.211	10	30		ADEELM
C=CCC(CC1CC1)(C(=O)[O-])C(=O)O	238673677	572360591	/nfs/dbraw/zinc/36/05/91/572360591.db2.gz	MZDTZEKOWNZZNP-UHFFFAOYSA-N	-1	2	198.218	1.518	10	30		ADEELM
CCCC#C[C@H](C)C(C(=O)[O-])C(=O)O	238220733	572362138	/nfs/dbraw/zinc/36/21/38/572362138.db2.gz	VEMQLWLGIASZEB-ZETCQYMHSA-N	-1	2	198.218	1.211	10	30		ADEELM
C#CCC(CCCC)(C(=O)[O-])C(=O)O	238231266	572400157	/nfs/dbraw/zinc/40/01/57/572400157.db2.gz	JKRCPRHBSXPWHR-UHFFFAOYSA-N	-1	2	198.218	1.356	10	30		ADEELM
Cc1nc(N(C)[C@@H](C)C=NO)cc[nH+]1	714486754	572539738	/nfs/dbraw/zinc/53/97/38/572539738.db2.gz	YVAFXELEUJRSRH-ZETCQYMHSA-N	-1	2	194.238	1.070	10	30		ADEELM
Cc1nc(N(C)[C@H](C)C=NO)cc[nH+]1	714486753	572540112	/nfs/dbraw/zinc/54/01/12/572540112.db2.gz	YVAFXELEUJRSRH-SSDOTTSWSA-N	-1	2	194.238	1.070	10	30		ADEELM
C=C(C)[C@@H](C)[C@@H](CC(=O)O)C(=O)[O-]	238426935	572707608	/nfs/dbraw/zinc/70/76/08/572707608.db2.gz	MEYSKBCCWBXMMP-RNFRBKRXSA-N	-1	2	186.207	1.374	10	30		ADEELM
[NH3+]CC(=NO)c1ccc(Cl)cc1	307885556	572728292	/nfs/dbraw/zinc/72/82/92/572728292.db2.gz	SOHVOBSVFSBXQA-UHFFFAOYSA-N	-1	2	184.626	1.477	10	30		ADEELM
C=C(C)[C@H](C)[C@@H](CC(=O)O)C(=O)[O-]	238476411	572737583	/nfs/dbraw/zinc/73/75/83/572737583.db2.gz	MEYSKBCCWBXMMP-NKWVEPMBSA-N	-1	2	186.207	1.374	10	30		ADEELM
C=C(C)[C@H](C)[C@H](CC(=O)O)C(=O)[O-]	238483406	572740063	/nfs/dbraw/zinc/74/00/63/572740063.db2.gz	MEYSKBCCWBXMMP-BQBZGAKWSA-N	-1	2	186.207	1.374	10	30		ADEELM
C=C(CC)C[C@@H](CC(=O)O)C(=O)[O-]	238182999	572969918	/nfs/dbraw/zinc/96/99/18/572969918.db2.gz	GIMPHNJLUQJLRB-ZETCQYMHSA-N	-1	2	186.207	1.518	10	30		ADEELM
C=C(CC)C[C@H](CC(=O)O)C(=O)[O-]	238183059	572970063	/nfs/dbraw/zinc/97/00/63/572970063.db2.gz	GIMPHNJLUQJLRB-SSDOTTSWSA-N	-1	2	186.207	1.518	10	30		ADEELM
CC#CCC(CCC)(C(=O)[O-])C(=O)O	238249145	573482694	/nfs/dbraw/zinc/48/26/94/573482694.db2.gz	PZBBCBIRCCQFJE-UHFFFAOYSA-N	-1	2	198.218	1.356	10	30		ADEELM
C=CCCC(CC=C)(C(=O)[O-])C(=O)O	238674123	573510404	/nfs/dbraw/zinc/51/04/04/573510404.db2.gz	GAGJIJRYVILFRX-UHFFFAOYSA-N	-1	2	198.218	1.684	10	30		ADEELM
C#CCCCCCC(C(=O)[O-])C(=O)O	238674260	573511166	/nfs/dbraw/zinc/51/11/66/573511166.db2.gz	QNTYJXVBBNVWQY-UHFFFAOYSA-N	-1	2	198.218	1.356	10	30		ADEELM
C=CCC(CC=C)(C(=O)[O-])C(=O)O	34567983	166165143	/nfs/dbraw/zinc/16/51/43/166165143.db2.gz	VSJZBUJCPNVRET-UHFFFAOYSA-N	-1	2	184.191	1.294	10	30		ADEELM
C=CCCCC(C(=O)[O-])C(=O)O	34516562	171185203	/nfs/dbraw/zinc/18/52/03/171185203.db2.gz	JWUROHSCXFTCEX-UHFFFAOYSA-N	-1	2	172.180	1.128	10	30		ADEELM
N#Cc1cc(F)c(O)c(CC(=O)[O-])c1	306617552	345491361	/nfs/dbraw/zinc/49/13/61/345491361.db2.gz	QQURLWWAUOFJPZ-UHFFFAOYSA-N	-1	2	195.149	1.030	10	30		ADEELM
N#Cc1cc(F)c(O)cc1CC(=O)[O-]	306668872	345531386	/nfs/dbraw/zinc/53/13/86/345531386.db2.gz	AFWOFIJOFULOHM-UHFFFAOYSA-N	-1	2	195.149	1.030	10	30		ADEELM
CCC/[NH+]=C/c1ccc(O)cc1O	306678068	345540494	/nfs/dbraw/zinc/54/04/94/345540494.db2.gz	AZDSNUNRAGJXHH-YRNVUSSQSA-N	-1	2	179.219	1.927	10	30		ADEELM
N#Cc1ccc(O)c(F)c1CC(=O)[O-]	306707043	345560514	/nfs/dbraw/zinc/56/05/14/345560514.db2.gz	RFFOGTPPRKQKSK-UHFFFAOYSA-N	-1	2	195.149	1.030	10	30		ADEELM
N#Cc1cc(C(=O)[O-])cc(Cl)c1O	306817932	345633592	/nfs/dbraw/zinc/63/35/92/345633592.db2.gz	CNHVKAWWDZHMCL-UHFFFAOYSA-N	-1	2	197.577	1.615	10	30		ADEELM
N#Cc1ccc(O)c(Cl)c1C(=O)[O-]	306910555	345695075	/nfs/dbraw/zinc/69/50/75/345695075.db2.gz	IVKJYHBQZGZSDR-UHFFFAOYSA-N	-1	2	197.577	1.615	10	30		ADEELM
N#Cc1c(C(=O)[O-])ccc(Cl)c1O	306975237	345728562	/nfs/dbraw/zinc/72/85/62/345728562.db2.gz	NCUZRCHMPKHLLE-UHFFFAOYSA-N	-1	2	197.577	1.615	10	30		ADEELM
N#Cc1cc(Cl)c(O)cc1C(=O)[O-]	307449882	346047544	/nfs/dbraw/zinc/04/75/44/346047544.db2.gz	NODINMJFKQWMMG-UHFFFAOYSA-N	-1	2	197.577	1.615	10	30		ADEELM
N#Cc1ccc(C(=O)[O-])c(Cl)c1O	307625958	346155288	/nfs/dbraw/zinc/15/52/88/346155288.db2.gz	PWEXDBMGWFQBRE-UHFFFAOYSA-N	-1	2	197.577	1.615	10	30		ADEELM
O=[N+]([O-])c1ccc([O-])c(/C=N\O)c1	100010894	409441088	/nfs/dbraw/zinc/44/10/88/409441088.db2.gz	DVBKBUGAIYQNOE-YWEYNIOJSA-N	-1	2	182.135	1.109	10	30		ADEELM
N#CCC[NH2+]Cc1cccc(F)c1O	159151379	631154157	/nfs/dbraw/zinc/15/41/57/631154157.db2.gz	UKLFBWWPMIWEDR-UHFFFAOYSA-N	-1	2	194.209	1.535	10	30		ADEELM