smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1cnc(=NNC(=O)Cn2cnc(-c3nnn[n-]3)n2)[n-]c1C	ZINC000825564594	609397387	/nfs/dbraw/zinc/39/73/87/609397387.db2.gz	AQPSKYMPUHQADJ-UHFFFAOYSA-N	-2	0	373.337	-1.123	20	50		FAGDRL
C[C@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1cc(C(=O)[O-])n(C)c1	ZINC000827768249	600814787	/nfs/dbraw/zinc/81/47/87/600814787.db2.gz	PXZWJZYNJJKGJV-LURJTMIESA-N	-2	0	368.393	-2.030	20	50		FAGDRL
C[C@@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1cc(C(=O)[O-])n(C)c1	ZINC000827768250	600814461	/nfs/dbraw/zinc/81/44/61/600814461.db2.gz	PXZWJZYNJJKGJV-ZCFIWIBFSA-N	-2	0	368.393	-2.030	20	50		FAGDRL
CS(=O)(=O)NCc1ccc(C(=O)[N-]NC(=O)NCCNC(=O)[O-])o1	ZINC000829687448	603922092	/nfs/dbraw/zinc/92/20/92/603922092.db2.gz	LGTRYINVHORAOA-UHFFFAOYSA-N	-2	0	363.352	-1.460	20	50		FAGDRL
O=C([O-])N1CCC(n2cc(C(=O)[N-]NC(=O)[C@H]3COCCO3)nn2)CC1	ZINC000831736447	603645245	/nfs/dbraw/zinc/64/52/45/603645245.db2.gz	MAPGMPNMDCLZNJ-LLVKDONJSA-N	-2	0	368.350	-1.231	20	50		FAGDRL
O=C([O-])N1CCC(n2cc(C(=O)[N-]NC(=O)[C@@H]3COCCO3)nn2)CC1	ZINC000831736448	603645297	/nfs/dbraw/zinc/64/52/97/603645297.db2.gz	MAPGMPNMDCLZNJ-NSHDSACASA-N	-2	0	368.350	-1.231	20	50		FAGDRL
Cc1oc(S(=O)(=O)[N-]NC(=O)[C@@H](C)NS(C)(=O)=O)cc1C(=O)[O-]	ZINC000833027821	601234077	/nfs/dbraw/zinc/23/40/77/601234077.db2.gz	YAGYCCRLEAJEKO-RXMQYKEDSA-N	-2	0	369.377	-1.467	20	50		FAGDRL
Cc1oc(S(=O)(=O)[N-]NC(=O)[C@H](C)NS(C)(=O)=O)cc1C(=O)[O-]	ZINC000833027823	601233993	/nfs/dbraw/zinc/23/39/93/601233993.db2.gz	YAGYCCRLEAJEKO-YFKPBYRVSA-N	-2	0	369.377	-1.467	20	50		FAGDRL
CC(=O)NCCc1ccc(S(=O)(=O)[N-]NC(=O)NCC(=O)[O-])cc1	ZINC000833397119	605598274	/nfs/dbraw/zinc/59/82/74/605598274.db2.gz	GNLGZOWAGIINAA-UHFFFAOYSA-N	-2	0	358.376	-1.058	20	50		FAGDRL
COc1ccc(S(=O)(=O)[N-]NC(=O)NCC(=O)[O-])cc1CC(=O)[O-]	ZINC000833734093	605600615	/nfs/dbraw/zinc/60/06/15/605600615.db2.gz	FEHGXVXWSHEWQP-UHFFFAOYSA-N	-3	0	361.332	-1.101	20	50		FAGDRL
Cn1nnnc1-c1cccc(S(=O)(=O)[N-]NC(=O)NCC(=O)[O-])c1	ZINC000833759281	605600470	/nfs/dbraw/zinc/60/04/70/605600470.db2.gz	AQWVLEOQVSGBHL-UHFFFAOYSA-N	-2	0	355.336	-1.546	20	50		FAGDRL
Cc1cc(C(=O)[N-]NC(=O)CNC(=O)[O-])nc2c1c(=O)n(C)c(=O)n2C	ZINC000833897834	605446516	/nfs/dbraw/zinc/44/65/16/605446516.db2.gz	GZYJNWFALWTDNS-UHFFFAOYSA-N	-2	0	364.318	-2.031	20	50		FAGDRL
Cn1c(=O)c2ccc(C(=O)[N-]NC(=O)CCNC(=O)[O-])nc2n(C)c1=O	ZINC000833940167	605844374	/nfs/dbraw/zinc/84/43/74/605844374.db2.gz	KQWMHAGQPRBSFA-UHFFFAOYSA-N	-2	0	364.318	-1.949	20	50		FAGDRL
Cn1c(=O)c2ccc(C(=O)[N-]NC(=O)CNC(=O)[O-])nc2n(C)c1=O	ZINC000833940540	605456583	/nfs/dbraw/zinc/45/65/83/605456583.db2.gz	PWDKDOWYBREXLZ-UHFFFAOYSA-N	-2	0	350.291	-2.339	20	50		FAGDRL
Cn1c2ccc(S(=O)(=O)[N-]NC(=O)CNC(=O)[O-])cc2n(C)c1=O	ZINC000833940856	605391550	/nfs/dbraw/zinc/39/15/50/605391550.db2.gz	VQZOUWPKSVJTHZ-UHFFFAOYSA-N	-2	0	357.348	-1.546	20	50		FAGDRL
Cn1nnnc1-c1cccc(S(=O)(=O)[N-]NC(=O)CNC(=O)[O-])c1	ZINC000833961018	605391480	/nfs/dbraw/zinc/39/14/80/605391480.db2.gz	OTQYWYSKBDFMTE-UHFFFAOYSA-N	-2	0	355.336	-1.546	20	50		FAGDRL
O=C([O-])COc1ccc(S(=O)(=O)[N-]NC(=O)CNC(=O)[O-])cc1F	ZINC000834066211	605392751	/nfs/dbraw/zinc/39/27/51/605392751.db2.gz	QWWGKPIVJTVJJV-UHFFFAOYSA-N	-3	0	365.295	-1.134	20	50		FAGDRL
O=C([O-])NCC(=O)N[N-]C(=O)c1nc2ncc(Br)cn2n1	ZINC000834202762	605460983	/nfs/dbraw/zinc/46/09/83/605460983.db2.gz	AFJXABWMQSJQOC-UHFFFAOYSA-N	-2	0	358.112	-1.085	20	50		FAGDRL
O=C([O-])NCC(=O)N[N-]S(=O)(=O)c1ccc2c(c1)S(=O)(=O)CC2	ZINC000834203998	605394080	/nfs/dbraw/zinc/39/40/80/605394080.db2.gz	QWVSZOANOBUEBD-UHFFFAOYSA-N	-2	0	363.373	-1.407	20	50		FAGDRL
O=C([O-])NCC(=O)N[N-]S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1	ZINC000834204000	605395076	/nfs/dbraw/zinc/39/50/76/605395076.db2.gz	QYTVOFNOFDCAFV-UHFFFAOYSA-N	-2	0	359.364	-1.172	20	50		FAGDRL
O=C([O-])NCCCC(=O)N[N-]S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O	ZINC000834232639	605805159	/nfs/dbraw/zinc/80/51/59/605805159.db2.gz	VHOYHICHYBYKMT-UHFFFAOYSA-N	-2	0	370.343	-1.073	20	50		FAGDRL