smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C(=N\c1nn(Cc2c(F)cccc2Cl)cc1Cl)c1c([O-])[n-]c(=O)sc1=O	ZINC000095101226	518474585	/nfs/dbraw/zinc/47/45/85/518474585.db2.gz	LISYOWUTYXTRAJ-IFRROFPPSA-N	-2	3	429.260	3.334	50	30		IGEAHL
O=[N+]([O-])c1cccc(C=N[N-]c2nnc3c4cc(Br)ccc4[nH]c3n2)c1[O-]	ZINC000035896918	527384347	/nfs/dbraw/zinc/38/43/47/527384347.db2.gz	KFSXOQKAMXDAAC-CNHKJKLMSA-N	-2	3	428.206	3.328	50	30		IGEAHL
COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-]	ZINC000018195747	557247958	/nfs/dbraw/zinc/24/79/58/557247958.db2.gz	XSBNEOCAFZWVOC-SFHVURJKSA-N	-2	3	448.435	3.353	50	30		IGEAHL
O=[N+]([O-])c1ccc([O-])c(C=N[N-]c2nnc3c4cc(Br)ccc4[nH]c3n2)c1	ZINC000016511588	556613004	/nfs/dbraw/zinc/61/30/04/556613004.db2.gz	VFULVKGLRRYEBX-CNHKJKLMSA-N	-2	3	428.206	3.328	50	30		IGEAHL
CCOC(=O)[C@@]([O-])(c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(OC)c1)C(F)(F)F	ZINC000002271189	521176267	/nfs/dbraw/zinc/17/62/67/521176267.db2.gz	YVFLGCTWLZJSED-TXRNYMQSSA-N	-2	3	442.346	3.373	50	30		IGEAHL
O=C(CSc1nc(N=NCc2cc(Cl)ccc2[O-])n[n-]1)c1ccc2c(c1)OCO2	ZINC000036610928	527050436	/nfs/dbraw/zinc/05/04/36/527050436.db2.gz	BYEDDRLQWPZUNN-IFRROFPPSA-N	-2	3	431.861	3.313	50	30		IGEAHL
CCCc1cc(-c2nc(C)c(C(C)=N[N-]c3nc(O)c(CC(=O)[O-])s3)s2)ccn1	ZINC000013607555	521341545	/nfs/dbraw/zinc/34/15/45/521341545.db2.gz	OLPNFBZWAHORCC-BMYBCIMUSA-N	-2	3	431.543	3.252	50	30		IGEAHL
COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-]	ZINC000018195745	557248050	/nfs/dbraw/zinc/24/80/50/557248050.db2.gz	XSBNEOCAFZWVOC-GOSISDBHSA-N	-2	3	448.435	3.353	50	30		IGEAHL
[O-]c1ccc(I)cc1C=NNc1nnc2c3ccccc3nc-2[n-]1	ZINC000015018483	556487229	/nfs/dbraw/zinc/48/72/29/556487229.db2.gz	TZUFLEYFMRTRGB-QGMBQPNBSA-N	-2	3	430.209	3.262	50	30		IGEAHL
O=C([O-])COc1ccc([C@@H]2c3c(=O)n(-c4ccccc4)[n-]c3NC3=C2C(=O)CCC3)cc1	ZINC000012348039	527619003	/nfs/dbraw/zinc/61/90/03/527619003.db2.gz	MEAFCJLUBBFKGC-FQEVSTJZSA-N	-2	3	431.448	3.194	50	30		IGEAHL
N#CCCN1CCN([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1	ZINC000036357612	526460477	/nfs/dbraw/zinc/46/04/77/526460477.db2.gz	RJXIZKMIBUUZGU-HSZRJFAPSA-N	-2	3	446.507	3.045	50	30		IGEAHL
N#CCCN1CCN([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3cc(C(=O)[O-])ccc23)CC1	ZINC000036357611	526460797	/nfs/dbraw/zinc/46/07/97/526460797.db2.gz	RJXIZKMIBUUZGU-QHCPKHFHSA-N	-2	3	446.507	3.045	50	30		IGEAHL
O=C([O-])COc1ccc([C@H]2c3c(=O)n(-c4ccccc4)[n-]c3NC3=C2C(=O)CCC3)cc1	ZINC000012348033	527618851	/nfs/dbraw/zinc/61/88/51/527618851.db2.gz	MEAFCJLUBBFKGC-HXUWFJFHSA-N	-2	3	431.448	3.194	50	30		IGEAHL
COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Cl)ccc3[O-])cc2)nc(OC)n1	ZINC000019648155	556841017	/nfs/dbraw/zinc/84/10/17/556841017.db2.gz	SZUVIIJGLWLYFU-SRZZPIQSSA-N	-2	3	448.888	3.404	50	30		IGEAHL
N#CCCN1CCN([C@@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1	ZINC000036357933	526461056	/nfs/dbraw/zinc/46/10/56/526461056.db2.gz	GTHRFKOUMKZFAW-HSZRJFAPSA-N	-2	3	446.507	3.045	50	30		IGEAHL
CCCc1cc(-c2nc(C)c(C(C)=N[N-]c3nc(O)c(CC(=O)[O-])s3)s2)ccn1	ZINC000013607552	521341727	/nfs/dbraw/zinc/34/17/27/521341727.db2.gz	OLPNFBZWAHORCC-YTRQYYDFSA-N	-2	3	431.543	3.252	50	30		IGEAHL
O=C1[N-]C(C(F)(F)F)(C(F)(F)F)c2c(=O)[n-]c(=S)n(-c3ccccc3F)c2N1	ZINC000012375714	527088049	/nfs/dbraw/zinc/08/80/49/527088049.db2.gz	XWESLDKOXBROHK-UHFFFAOYSA-N	-2	3	428.289	3.489	50	30		IGEAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)OCc2ccc(C#N)cc2)c1	ZINC000003269459	569443555	/nfs/dbraw/zinc/44/35/55/569443555.db2.gz	VEYNUVJFYFMQCA-UHFFFAOYSA-N	-2	3	438.461	3.430	50	30		IGEAHL
CCOc1ccc(-n2c([O-])c(C(=O)C=Cc3ccc(N(CC)CC)cc3)c(=O)[n-]c2=O)cc1	ZINC000009383276	569528405	/nfs/dbraw/zinc/52/84/05/569528405.db2.gz	SPMRYQDYZRHBOB-CXUHLZMHSA-N	-2	3	449.507	3.372	50	30		IGEAHL
CCOC(=O)[C@]([O-])(c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(OC)c1)C(F)(F)F	ZINC000002271191	569217145	/nfs/dbraw/zinc/21/71/45/569217145.db2.gz	YVFLGCTWLZJSED-ZICLHRSZSA-N	-2	3	442.346	3.373	50	30		IGEAHL
O=C([O-])COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccnc2)cc1	ZINC000008846465	569479108	/nfs/dbraw/zinc/47/91/08/569479108.db2.gz	KPEYDTZZKRDUDS-OAQYLSRUSA-N	-2	3	430.416	3.328	50	30		IGEAHL
N#CCCN1CCN([C@H](C(=O)[O-])c2cn(Cc3ccccc3)c3ccc(C(=O)[O-])cc23)CC1	ZINC000036357932	526460320	/nfs/dbraw/zinc/46/03/20/526460320.db2.gz	GTHRFKOUMKZFAW-QHCPKHFHSA-N	-2	3	446.507	3.045	50	30		IGEAHL
O=C([O-])COc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccnc2)cc1	ZINC000008846466	569479082	/nfs/dbraw/zinc/47/90/82/569479082.db2.gz	KPEYDTZZKRDUDS-NRFANRHFSA-N	-2	3	430.416	3.328	50	30		IGEAHL