smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@H]1CCC[N@@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000124765229	523953613	/nfs/dbraw/zinc/95/36/13/523953613.db2.gz	YHZYJVJTQVRRIC-SNVBAGLBSA-N	0	2	314.725	2.091	10	10		DECELN
COC(=O)[C@H]1CCC[N@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000124765229	523953618	/nfs/dbraw/zinc/95/36/18/523953618.db2.gz	YHZYJVJTQVRRIC-SNVBAGLBSA-N	0	2	314.725	2.091	10	10		DECELN
[NH3+]CC[C@H]([NH3+])c1c(Br)ccc(Br)c1O	ZINC000306577661	356404506	/nfs/dbraw/zinc/40/45/06/356404506.db2.gz	LNYXHLNJIKPUPP-ZETCQYMHSA-N	0	2	324.016	2.266	10	10		DECELN
O=[N+]([O-])c1ccc(O)c(CNc2cccnc2-n2cccn2)c1	ZINC000185882218	402385138	/nfs/dbraw/zinc/38/51/38/402385138.db2.gz	QWGAFQOHDPNPFN-UHFFFAOYSA-N	0	2	311.301	2.493	10	10		DECELN
COc1cccc(CNC(=O)c2c(O)cc(F)cc2F)c1O	ZINC000105649462	651177817	/nfs/dbraw/zinc/17/78/17/651177817.db2.gz	GEXKNRSVXBVIMZ-UHFFFAOYSA-N	0	2	309.268	2.315	10	10		DECELN
O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1O	ZINC000133756240	684222570	/nfs/dbraw/zinc/22/25/70/684222570.db2.gz	QUGCVAIMHYRIFK-UHFFFAOYSA-N	0	2	312.278	2.240	10	10		DECELN
Cc1ccc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1	ZINC000133760499	684222625	/nfs/dbraw/zinc/22/26/25/684222625.db2.gz	GMBQRENLCFHTPC-UHFFFAOYSA-N	0	2	308.315	2.410	10	10		DECELN
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(O)c1O	ZINC000014644673	560223574	/nfs/dbraw/zinc/22/35/74/560223574.db2.gz	UGPOBASOHYMNAK-UHFFFAOYSA-N	0	2	316.265	2.291	10	10	biogenic,in-vitro	DECELN
COc1cc(-c2cc(O)c3c(=O)cc(O)cc-3o2)cc(O)c1O	ZINC000014644673	560223575	/nfs/dbraw/zinc/22/35/75/560223575.db2.gz	UGPOBASOHYMNAK-UHFFFAOYSA-N	0	2	316.265	2.291	10	10	biogenic,in-vitro	DECELN
O=[N+]([O-])c1cc(NS(=O)(=O)c2cccc(F)c2)ccc1O	ZINC000133758733	684222595	/nfs/dbraw/zinc/22/25/95/684222595.db2.gz	BUCCJIBLGCQBQI-UHFFFAOYSA-N	0	2	312.278	2.240	10	10		DECELN
[NH3+]CC[C@@H]([NH3+])c1cc(Br)cc(Br)c1O	ZINC000306744707	356405486	/nfs/dbraw/zinc/40/54/86/356405486.db2.gz	YOTARVQATNCVSV-MRVPVSSYSA-N	0	2	324.016	2.266	10	10		DECELN
O=c1c(O)c(Br)c2c[nH][nH]c-2c1Br	ZINC000089196379	304844303	/nfs/dbraw/zinc/84/43/03/304844303.db2.gz	ULIBSWKGIKWWGN-UHFFFAOYSA-N	0	2	307.929	2.499	10	10		DECELN
O=C(NCCc1ccc(O)c(O)c1)c1c(O)cc(F)cc1F	ZINC000122731952	684118376	/nfs/dbraw/zinc/11/83/76/684118376.db2.gz	CWWYEARZWXQASK-UHFFFAOYSA-N	0	2	309.268	2.054	10	10		DECELN
COc1ccc(-c2oc3c(O)c(O)cc(O)c3c(=O)c2O)cc1	ZINC000014645196	401812359	/nfs/dbraw/zinc/81/23/59/401812359.db2.gz	JENUDBBUZMVAMW-UHFFFAOYSA-N	0	2	316.265	2.291	10	10		DECELN
COc1cc2oc(-c3ccc(O)c(O)c3)cc(O)c-2c(=O)c1O	ZINC000000898959	401703234	/nfs/dbraw/zinc/70/32/34/401703234.db2.gz	QWUHUBDKQQPMQG-UHFFFAOYSA-N	0	2	316.265	2.291	10	10	endogenous,in-man	DECELN
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc[nH]1	ZINC000072192673	624069048	/nfs/dbraw/zinc/06/90/48/624069048.db2.gz	UUBZQWQXGGPPIQ-WQLSENKSSA-N	0	2	315.716	2.335	10	10		DECELN
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccccc1O	ZINC000059399119	646590523	/nfs/dbraw/zinc/59/05/23/646590523.db2.gz	KPSKGFCZTAFHBN-RAXLEYEMSA-N	0	2	308.293	2.059	10	10		DECELN
COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)c(O)c3o2)cc1	ZINC000014645342	401812489	/nfs/dbraw/zinc/81/24/89/401812489.db2.gz	UQSWLRUEVFEAAT-UHFFFAOYSA-N	0	2	316.265	2.291	10	10		DECELN
[NH3+]CC[C@@H]([NH3+])c1c(Br)ccc(Br)c1O	ZINC000306577660	356404899	/nfs/dbraw/zinc/40/48/99/356404899.db2.gz	LNYXHLNJIKPUPP-SSDOTTSWSA-N	0	2	324.016	2.266	10	10		DECELN
O=S(=O)(Nc1nc(-c2ccccn2)cs1)c1cccnc1	ZINC000120683760	623046339	/nfs/dbraw/zinc/04/63/39/623046339.db2.gz	UYWBCXUWCRPZLO-UHFFFAOYSA-N	0	2	318.383	2.401	10	10		DECELN
O=S(=O)(Nc1ccc(O)cc1)c1c(Cl)nc2ccccn21	ZINC000038107925	683886952	/nfs/dbraw/zinc/88/69/52/683886952.db2.gz	VTUSHQRZQMMEHW-UHFFFAOYSA-N	0	2	323.761	2.494	10	10		DECELN
C[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2O)CCS1(=O)=O	ZINC000127922828	524984097	/nfs/dbraw/zinc/98/40/97/524984097.db2.gz	LWXILQVHDXCJSR-MRVPVSSYSA-N	0	2	324.229	2.318	10	10		DECELN
C[C@H]1CN(Cc2cc(Cl)cc(Cl)c2O)CCS1(=O)=O	ZINC000127923055	524610579	/nfs/dbraw/zinc/61/05/79/524610579.db2.gz	LWXILQVHDXCJSR-QMMMGPOBSA-N	0	2	324.229	2.318	10	10		DECELN
COc1ccc(O)c(CNC(=O)c2c(O)cc(F)cc2F)c1	ZINC000114541478	651961811	/nfs/dbraw/zinc/96/18/11/651961811.db2.gz	UNQCASNZBMDELM-UHFFFAOYSA-N	0	2	309.268	2.315	10	10		DECELN