smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCNC(=O)[C@H](N)CCC(=O)[O-]	82962188	572183636	/nfs/dbraw/zinc/18/36/36/572183636.db2.gz	UCGAFZMIDYWZPJ-ZCFIWIBFSA-N	-1	3	184.195	-1.072	20	30		AAEDHM
COCC(=O)N(C)CC(=O)N[O-]	307949215	572821216	/nfs/dbraw/zinc/82/12/16/572821216.db2.gz	BABQBFKGBPUYKH-UHFFFAOYSA-N	-1	3	176.172	-1.403	20	30		AAEDHM
C#CCN1CCN2C(=O)[N-]C(=O)[C@@H]2C1	762351109	582815254	/nfs/dbraw/zinc/81/52/54/582815254.db2.gz	UBXIMIUPVRHLCG-ZETCQYMHSA-N	-1	3	193.206	-1.144	20	30		AAEDHM
C#CCN1CCN2C(=O)[N-]C(=O)[C@H]2C1	762351106	582815786	/nfs/dbraw/zinc/81/57/86/582815786.db2.gz	UBXIMIUPVRHLCG-SSDOTTSWSA-N	-1	3	193.206	-1.144	20	30		AAEDHM
O=C(CO)N[C@H]1CCCN([O-])C1=O	848136369	583166777	/nfs/dbraw/zinc/16/67/77/583166777.db2.gz	VXKKYTCVUKSJOO-YFKPBYRVSA-N	-1	3	188.183	-1.525	20	30		AAEDHM
O=C(CO)N[C@@H]1CCCN([O-])C1=O	848136368	583166788	/nfs/dbraw/zinc/16/67/88/583166788.db2.gz	VXKKYTCVUKSJOO-RXMQYKEDSA-N	-1	3	188.183	-1.525	20	30		AAEDHM
O=C(N[O-])[C@@H]1COCCO1	47872918	169330146	/nfs/dbraw/zinc/33/01/46/169330146.db2.gz	LXBIYCWITOTBFL-BYPYZUCNSA-N	-1	3	147.130	-1.093	20	30		AAEDHM
O=C(N[O-])c1ncc[nH]c1=O	38321202	169330876	/nfs/dbraw/zinc/33/08/76/169330876.db2.gz	AOXBUAMBFQNECP-UHFFFAOYSA-N	-1	3	155.113	-1.111	20	30		AAEDHM
O=C(N[O-])[C@H]1COCCO1	47872919	169331329	/nfs/dbraw/zinc/33/13/29/169331329.db2.gz	LXBIYCWITOTBFL-SCSAIBSYSA-N	-1	3	147.130	-1.093	20	30		AAEDHM
CC#CC(=O)[N-]OCC(N)=O	232623026	344685948	/nfs/dbraw/zinc/68/59/48/344685948.db2.gz	OBTVSPXZUFFYFL-UHFFFAOYSA-N	-1	3	156.141	-1.457	20	30		AAEDHM
Cn1cc(C(=O)N[O-])c(=O)[nH]c1=O	306427893	345285450	/nfs/dbraw/zinc/28/54/50/345285450.db2.gz	JVRRBDJJQKLNKP-UHFFFAOYSA-N	-1	3	185.139	-1.395	20	30		AAEDHM
COC(=O)NCC(=O)N[O-]	307032099	345767289	/nfs/dbraw/zinc/76/72/89/345767289.db2.gz	KRICPTYUXSOPEE-UHFFFAOYSA-N	-1	3	148.118	-1.152	20	30		AAEDHM
CC(C#N)C(=O)NCc1n[nH]c(=O)[n-]1	307021273	345758677	/nfs/dbraw/zinc/75/86/77/345758677.db2.gz	UFNNBZWSXNKDEW-BYPYZUCNSA-N	-1	3	195.182	-1.126	20	30		AAEDHM
CC(C#N)C(=O)NCc1n[nH]c(=O)[n-]1	307021278	345758753	/nfs/dbraw/zinc/75/87/53/345758753.db2.gz	UFNNBZWSXNKDEW-SCSAIBSYSA-N	-1	3	195.182	-1.126	20	30		AAEDHM
Cn1cc(C(=O)N[O-])nn1	307270235	345937669	/nfs/dbraw/zinc/93/76/69/345937669.db2.gz	OWGPIYIIEHXFTO-UHFFFAOYSA-N	-1	3	142.118	-1.066	20	30		AAEDHM
O=C(CN1CCCNC1=O)N[O-]	307438079	346040196	/nfs/dbraw/zinc/04/01/96/346040196.db2.gz	VFSGOIHGDMLMND-UHFFFAOYSA-N	-1	3	173.172	-1.093	20	30		AAEDHM
O=C(NCC#CCO)c1c[n-]nn1	307518060	346087127	/nfs/dbraw/zinc/08/71/27/346087127.db2.gz	KMWIXJBPPBLDOC-UHFFFAOYSA-N	-1	3	180.167	-1.470	20	30		AAEDHM
O=C(NCC#CCO)c1cnn[n-]1	307518060	346087128	/nfs/dbraw/zinc/08/71/28/346087128.db2.gz	KMWIXJBPPBLDOC-UHFFFAOYSA-N	-1	3	180.167	-1.470	20	30		AAEDHM
O=C(NCC#CCO)c1cn[n-]n1	307518060	346087130	/nfs/dbraw/zinc/08/71/30/346087130.db2.gz	KMWIXJBPPBLDOC-UHFFFAOYSA-N	-1	3	180.167	-1.470	20	30		AAEDHM
C#CCNC(=O)CO[N-]C(C)=O	308065837	629977324	/nfs/dbraw/zinc/97/73/24/629977324.db2.gz	YOBQSJXQLCTJAB-UHFFFAOYSA-N	-1	3	170.168	-1.197	20	30		AAEDHM
N/C(=N/[O-])c1cn[nH]n1	87597881	573967675	/nfs/dbraw/zinc/96/76/75/573967675.db2.gz	FLIHRZPIJQNRPN-UHFFFAOYSA-N	-1	3	127.107	-1.101	20	30		AAEDHM
C#CC[C@H](CO)NC(=O)c1cn[n-]n1	717775981	674051166	/nfs/dbraw/zinc/05/11/66/674051166.db2.gz	SLOYMEFPEBUUFM-ZCFIWIBFSA-N	-1	3	194.194	-1.081	20	30		AAEDHM
C#CC[C@@H](CO)NC(=O)c1cn[n-]n1	717775978	674051187	/nfs/dbraw/zinc/05/11/87/674051187.db2.gz	SLOYMEFPEBUUFM-LURJTMIESA-N	-1	3	194.194	-1.081	20	30		AAEDHM
NC(=O)Cn1ccc(C=N[O-])nc1=O	1321956212	1170216304	/nfs/dbraw/zinc/21/63/04/1170216304.db2.gz	MSJLVNAMCILDLO-UHFFFAOYSA-N	-1	3	196.166	-1.463	20	30		AAEDHM
C=CCCO[N-]C(=O)C1(O)CNC1	1574067625	1170678776	/nfs/dbraw/zinc/67/87/76/1170678776.db2.gz	XQARIUHZWIAXLP-UHFFFAOYSA-N	-1	3	186.211	-1.055	20	30		AAEDHM