smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Cl)c2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100940043	523675628	/nfs/dbraw/zinc/67/56/28/523675628.db2.gz	XSZOPKFOTRWGEY-OZQNAZOOSA-N	-2	0	446.868	3.735	40	30		IHEBRL
CC(C)CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]CCC(C)C	ZINC000100495040	557114096	/nfs/dbraw/zinc/11/40/96/557114096.db2.gz	QQHADWZDVUBJKG-UHFFFAOYSA-N	-2	0	428.364	3.852	40	30		IHEBRL
COCc1cc(C)nc(N=NCc2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1C#N	ZINC000409007016	556916288	/nfs/dbraw/zinc/91/62/88/556916288.db2.gz	MFNCPIPDHFNTBY-YSURURNPSA-N	-2	0	434.408	3.511	40	30		IHEBRL
CCCCCCCCCCNC(=O)CSC(=S)N(CCC(=O)[O-])CCC(=O)[O-]	ZINC000100934075	557279101	/nfs/dbraw/zinc/27/91/01/557279101.db2.gz	GYIAYZXUIFGHQR-UHFFFAOYSA-N	-2	0	434.624	3.513	40	30		IHEBRL
O=C([O-])c1ccccc1N=NC(N=Nc1cc(S(=O)(=O)[O-])ccc1[O-])c1ccccc1	ZINC000016889926	556648179	/nfs/dbraw/zinc/64/81/79/556648179.db2.gz	OWQUYBAASOSGNO-JFQCYVCTSA-N	-3	0	440.437	3.895	40	30		IHEBRL
COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000408934768	556895507	/nfs/dbraw/zinc/89/55/07/556895507.db2.gz	MKYRQHNSVFZVFF-NCMKJTCVSA-N	-2	0	443.437	3.549	40	30		IHEBRL
N=C1SC(=Cc2ccc(OCC(=O)[O-])c(Br)c2)C([O-])=C1c1nccs1	ZINC000033651823	569261770	/nfs/dbraw/zinc/26/17/70/569261770.db2.gz	RAVCCFOGQXKTRC-QWHGACLASA-N	-2	0	439.312	3.787	40	30		IHEBRL
Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408811377	556862643	/nfs/dbraw/zinc/86/26/43/556862643.db2.gz	LHEONJJGHARNAX-FMCGGJTJSA-N	-2	0	436.493	3.811	40	30		IHEBRL
O=C([O-])c1ccccc1N=NC(N=Nc1cc(S(=O)(=O)[O-])ccc1[O-])c1ccccc1	ZINC000299888741	568758537	/nfs/dbraw/zinc/75/85/37/568758537.db2.gz	VSSGEDASAZNGHS-UHFFFAOYSA-N	-3	0	440.437	3.895	40	30		IHEBRL
O=C([O-])c1ccccc1N=NC(N=Nc1cc(S(=O)(=O)[O-])ccc1[O-])c1ccccc1	ZINC000008602842	556191012	/nfs/dbraw/zinc/19/10/12/556191012.db2.gz	OWQUYBAASOSGNO-WLYXTFMZSA-N	-3	0	440.437	3.895	40	30		IHEBRL
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2[O-])S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000035656249	556211328	/nfs/dbraw/zinc/21/13/28/556211328.db2.gz	RQQSIIHPGIVKKY-SEOIAPGZSA-N	-2	0	443.437	3.631	40	30		IHEBRL
Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(C(=O)[O-])cc3)c(C#N)c2=O)cc1Cl	ZINC000409196326	569287235	/nfs/dbraw/zinc/28/72/35/569287235.db2.gz	TUTIWVREOKDXIJ-UITAMQMPSA-N	-2	0	435.823	3.633	40	30		IHEBRL
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(OC)c2[O-])S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000035657120	556227186	/nfs/dbraw/zinc/22/71/86/556227186.db2.gz	UKGKYFDGPQHKFE-SEOIAPGZSA-N	-2	0	443.437	3.631	40	30		IHEBRL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1NN=C1C=CC=C(c2cccc(C(=O)[O-])c2)C1=O	ZINC000100794657	557276279	/nfs/dbraw/zinc/27/62/79/557276279.db2.gz	TYEXNVNUZXJNBN-QLYXXIJNSA-N	-2	0	442.475	3.779	40	30		IHEBRL
O=C1C(=O)N(c2nccs2)[C@@H](c2cc([N+](=O)[O-])ccc2[O-])C1=C([O-])c1cccs1	ZINC000085409776	526833136	/nfs/dbraw/zinc/83/31/36/526833136.db2.gz	IKOULFQYMGFLKW-AWEZNQCLSA-N	-2	0	429.435	3.601	40	30		IHEBRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1	ZINC000409008362	556919099	/nfs/dbraw/zinc/91/90/99/556919099.db2.gz	WMWNKYFRAMGIAW-AWQFTUOYSA-N	-2	0	440.324	3.605	40	30		IHEBRL
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCC(=O)[O-]	ZINC000059136352	557815904	/nfs/dbraw/zinc/81/59/04/557815904.db2.gz	VCFKRVQBZFNEOA-RVDMUPIBSA-N	-2	0	440.452	3.689	40	30		IHEBRL
O=C1C(=O)N(c2nccs2)[C@H](c2cc([N+](=O)[O-])ccc2[O-])C1=C([O-])c1cccs1	ZINC000085409773	526834310	/nfs/dbraw/zinc/83/43/10/526834310.db2.gz	IKOULFQYMGFLKW-CQSZACIVSA-N	-2	0	429.435	3.601	40	30		IHEBRL
C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000408938133	556897236	/nfs/dbraw/zinc/89/72/36/556897236.db2.gz	KLTDLRPAPAADTQ-XSFVSMFZSA-N	-2	0	442.427	3.769	40	30		IHEBRL
CC/N=C1\S/C(=C\c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)C(=O)N1CC	ZINC000408847239	556869106	/nfs/dbraw/zinc/86/91/06/556869106.db2.gz	QFNZJNUEIDZSOO-RQQQWSHVSA-N	-2	0	441.509	3.803	40	30		IHEBRL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1NN=C1C=CC=C(c2cccc(C(=O)[O-])c2)C1=O	ZINC000252551075	569191038	/nfs/dbraw/zinc/19/10/38/569191038.db2.gz	TYEXNVNUZXJNBN-UHFFFAOYSA-N	-2	0	442.475	3.779	40	30		IHEBRL