smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(Br)c([O-])c(/C=N/c2ccc(-c3nc4ccccc4o3)c([O-])c2)c1	ZINC000001029763	557146582	/nfs/dbraw/zinc/14/65/82/557146582.db2.gz	GYROWOOFRZIWQZ-FOKLQQMPSA-N	-2	3	423.266	5.728	50	30		HKEAHL
Cc1cccc2oc(-c3cc(/N=C/c4cc(Br)ccc4[O-])ccc3[O-])nc21	ZINC000001435248	568951133	/nfs/dbraw/zinc/95/11/33/568951133.db2.gz	QYCULNHTVHVLOA-FOKLQQMPSA-N	-2	3	423.266	5.728	50	30		HKEAHL
COc1cc(Br)cc(/C=N/c2cc(C(C)(C)C)cc(Cl)c2[O-])c1[O-]	ZINC000001506194	557270654	/nfs/dbraw/zinc/27/06/54/557270654.db2.gz	IFDAPYPRRRJFIJ-ZVBGSRNCSA-N	-2	3	412.711	5.570	50	30		HKEAHL
O=C(c1ccc(/N=C/c2ccccc2[O-])cc1)c1ccc(/N=C/c2ccccc2[O-])cc1	ZINC000001862255	569056716	/nfs/dbraw/zinc/05/67/16/569056716.db2.gz	FORBLOQNRWCGFE-POAOKBCDSA-N	-2	3	420.468	5.830	50	30		HKEAHL
[O-]c1ccccc1/N=C/c1cc(Cc2ccccc2Cl)cc(Br)c1[O-]	ZINC000001948626	569059946	/nfs/dbraw/zinc/05/99/46/569059946.db2.gz	MZHSDVMDFFQOJZ-FSJBWODESA-N	-2	3	416.702	5.855	50	30		HKEAHL
CCc1ccc2oc(-c3cc(/N=C/c4c([O-])ccc5ccccc54)ccc3[O-])nc2c1	ZINC000001955267	569059963	/nfs/dbraw/zinc/05/99/63/569059963.db2.gz	JQQSXZLUYVFQDU-JFLMPSFJSA-N	-2	3	408.457	6.372	50	30		HKEAHL
Cc1cc(-c2ccc(/N=C/c3cccc([O-])c3)c(C)c2)ccc1/N=C/c1cccc([O-])c1	ZINC000002181547	557322907	/nfs/dbraw/zinc/32/29/07/557322907.db2.gz	XZSNDZJWOSCDED-YAGSLNJISA-N	-2	3	420.512	6.883	50	30		HKEAHL
CCCCCCCCCn1c2ccccc2c([O-])c(-c2nc3ccccc3[n-]2)c1=O	ZINC000002272809	569327546	/nfs/dbraw/zinc/32/75/46/569327546.db2.gz	WROKKDBMQLWYHK-UHFFFAOYSA-N	-2	3	403.526	6.001	50	30		HKEAHL
CCN(CC)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)c([O-])c1	ZINC000002280290	557334113	/nfs/dbraw/zinc/33/41/13/557334113.db2.gz	IZXFIYAGQGXNHL-BUVRLJJBSA-N	-2	3	423.586	5.339	50	30		HKEAHL
CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2c([O-])ccc3ccccc32)c1	ZINC000002373398	557341570	/nfs/dbraw/zinc/34/15/70/557341570.db2.gz	LEEICKSVLVWBGD-YDZHTSKRSA-N	-2	3	404.495	5.136	50	30		HKEAHL
O=S(=O)([N-]c1ccc(F)cc1)c1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1	ZINC000002478010	557351431	/nfs/dbraw/zinc/35/14/31/557351431.db2.gz	BTFXHTMZCYIQQA-MFKUBSTISA-N	-2	3	420.465	5.236	50	30		HKEAHL
[O-]c1cccc(/C=N/c2ccc(Cc3ccc(/N=C/c4cccc([O-])c4)cc3)cc2)c1	ZINC000002895177	557770428	/nfs/dbraw/zinc/77/04/28/557770428.db2.gz	NGJOVNYGUDERLF-UOSOPFLXSA-N	-2	3	406.485	6.190	50	30		HKEAHL
Cc1ccc2nc(-c3cc(/N=C/c4cc(Br)ccc4[O-])ccc3[O-])oc2c1	ZINC000003050676	557443255	/nfs/dbraw/zinc/44/32/55/557443255.db2.gz	UOKHOQIQEUQVQP-FOKLQQMPSA-N	-2	3	423.266	5.728	50	30		HKEAHL
Cc1cc([O-])c(/C=N/c2ccc([O-])c(-c3nc4ccccc4s3)c2)c(C)c1Cl	ZINC000003082927	568854327	/nfs/dbraw/zinc/85/43/27/568854327.db2.gz	BMMRAPXKCORNCU-BHGWPJFGSA-N	-2	3	408.910	6.395	50	30		HKEAHL
Cc1ccc2oc(-c3cc(/N=C/c4c([O-])cc(C)c(Cl)c4C)ccc3[O-])nc2c1	ZINC000003082939	569322901	/nfs/dbraw/zinc/32/29/01/569322901.db2.gz	FHQXONZPNKXKNO-OPEKNORGSA-N	-2	3	406.869	6.235	50	30		HKEAHL
[O-]c1ccc(Cl)cc1/C=N/c1ccc2oc(-c3cc4ccccc4cc3[O-])nc2c1	ZINC000003083638	569322838	/nfs/dbraw/zinc/32/28/38/569322838.db2.gz	BZFCADGKUFUXMX-LGJNPRDNSA-N	-2	3	414.848	6.463	50	30		HKEAHL
Cc1ccc2nc(-c3cc(/N=C/c4c([O-])cc(C)c(Cl)c4C)ccc3[O-])oc2c1	ZINC000003084983	569322904	/nfs/dbraw/zinc/32/29/04/569322904.db2.gz	ZRYSOMQPBWQGCE-OPEKNORGSA-N	-2	3	406.869	6.235	50	30		HKEAHL
Cc1cccc2oc(-c3cc(/N=C/c4c([O-])cc(C)c(Cl)c4C)ccc3[O-])nc21	ZINC000003114195	568856422	/nfs/dbraw/zinc/85/64/22/568856422.db2.gz	LDPGDELBSJOTSD-OPEKNORGSA-N	-2	3	406.869	6.235	50	30		HKEAHL
Cc1ccc2[nH]c(-c3cc(N=Cc4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3[O-])nc2c1	ZINC000003115123	568856365	/nfs/dbraw/zinc/85/63/65/568856365.db2.gz	VLKHFGSDPQCFMH-AUEPDCJTSA-N	-2	3	422.828	5.262	50	30		HKEAHL
Cc1ccc2nc(-c3cc(N=Cc4cc(Cl)cc([N+](=O)[O-])c4[O-])ccc3[O-])[nH]c2c1	ZINC000003115123	568856368	/nfs/dbraw/zinc/85/63/68/568856368.db2.gz	VLKHFGSDPQCFMH-AUEPDCJTSA-N	-2	3	422.828	5.262	50	30		HKEAHL
Cc1cc2nc(-c3cc(/N=C/c4c([O-])ccc5ccccc54)ccc3[O-])oc2cc1C	ZINC000003144695	557451149	/nfs/dbraw/zinc/45/11/49/557451149.db2.gz	YZPFEESCNAGBLQ-MZJWZYIUSA-N	-2	3	408.457	6.427	50	30		HKEAHL
CCCc1ccc([O-])c(/N=C/c2cc(Br)cc(Br)c2[O-])c1	ZINC000004499448	558612381	/nfs/dbraw/zinc/61/23/81/558612381.db2.gz	RUQCKICAKDDHMB-DJKKODMXSA-N	-2	3	413.109	5.326	50	30		HKEAHL
Cc1cc([O-])c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])cc1C	ZINC000005173343	559287894	/nfs/dbraw/zinc/28/78/94/559287894.db2.gz	FSAJSTTUJTYLAZ-WYMPLXKRSA-N	-2	3	410.857	5.618	50	30		HKEAHL
C/C(=N\[N-]c1nc(-c2ccc(Cl)cc2)cs1)c1cc2ccc([O-])cc2oc1=O	ZINC000005184961	559290581	/nfs/dbraw/zinc/29/05/81/559290581.db2.gz	VGQNPXBGRNEPQI-FOKLQQMPSA-N	-2	3	411.870	5.112	50	30		HKEAHL
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccccc2/N=C/c2ccccc2[O-])cc1Cl	ZINC000005514614	560603593	/nfs/dbraw/zinc/60/35/93/560603593.db2.gz	CQLGDDJMWDRCHW-SRZZPIQSSA-N	-2	3	412.789	5.356	50	30		HKEAHL
CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2c([O-])ccc3ccccc32)cc1	ZINC000005669421	557667642	/nfs/dbraw/zinc/66/76/42/557667642.db2.gz	SUBSPGYBIRDWDZ-ZVHZXABRSA-N	-2	3	402.523	5.646	50	30		HKEAHL
[O-]c1ccc2ccccc2c1/C=N/c1ccc(/N=C/c2c([O-])ccc3ccccc32)cc1	ZINC000006237925	569279802	/nfs/dbraw/zinc/27/98/02/569279802.db2.gz	AEIQAMSFNASQDD-YAGSLNJISA-N	-2	3	416.480	6.905	50	30		HKEAHL
CC[C@@H](C)c1ccc([O-])c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])c1	ZINC000007078596	557734755	/nfs/dbraw/zinc/73/47/55/557734755.db2.gz	BYHJTFLBXHTBJF-FYHAJLKWSA-N	-2	3	404.466	5.861	50	30		HKEAHL
CC[C@H](C)c1ccc([O-])c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])c1	ZINC000007078601	557734746	/nfs/dbraw/zinc/73/47/46/557734746.db2.gz	BYHJTFLBXHTBJF-JZCUADNKSA-N	-2	3	404.466	5.861	50	30		HKEAHL
Cc1ccc2nc(-c3ccc(/N=C/c4cc(Br)ccc4[O-])cc3[O-])oc2c1	ZINC000017201706	558825704	/nfs/dbraw/zinc/82/57/04/558825704.db2.gz	LTSUKKPIHUMEGG-FOKLQQMPSA-N	-2	3	423.266	5.728	50	30		HKEAHL
[O-]c1ccccc1/C=N/c1ccccc1/N=N/c1ccccc1/N=C/c1ccccc1[O-]	ZINC000100038456	559129114	/nfs/dbraw/zinc/12/91/14/559129114.db2.gz	SOZKMMFWBXRDSE-VBJJXLHFSA-N	-2	3	420.472	7.014	50	30		HKEAHL
CCCCC(=O)[N-]C([N-]c1ccc(C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F	ZINC000100228505	559179673	/nfs/dbraw/zinc/17/96/73/559179673.db2.gz	BXKITFZNQXPQEM-UHFFFAOYSA-N	-2	3	410.280	5.245	50	30		HKEAHL
[O-]c1ccc2ccccc2c1/C=N/c1ccccc1/N=C/c1c([O-])ccc2ccccc21	ZINC000101126787	569013155	/nfs/dbraw/zinc/01/31/55/569013155.db2.gz	KVDCEOOVOSUMOB-YAGSLNJISA-N	-2	3	416.480	6.905	50	30		HKEAHL
[O-]c1cc(/N=C/c2cccc(-c3ccccc3)c2[O-])ccc1-c1nc2ccccc2s1	ZINC000103760692	559156938	/nfs/dbraw/zinc/15/69/38/559156938.db2.gz	XVGFCRIBFHWZKU-JVWAILMASA-N	-2	3	422.509	6.792	50	30		HKEAHL
CC[C@H](C)c1ccc([O-])c(N=Cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])c1	ZINC000252595064	569296428	/nfs/dbraw/zinc/29/64/28/569296428.db2.gz	BYHJTFLBXHTBJF-INIZCTEOSA-N	-2	3	404.466	5.861	50	30		HKEAHL
CC[C@@H](C)c1ccc([O-])c(N=Cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])c1	ZINC000252595065	569296396	/nfs/dbraw/zinc/29/63/96/569296396.db2.gz	BYHJTFLBXHTBJF-MRXNPFEDSA-N	-2	3	404.466	5.861	50	30		HKEAHL
Cc1cc(Br)c([O-])c(C=Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)c1	ZINC000252607163	569297566	/nfs/dbraw/zinc/29/75/66/569297566.db2.gz	GYROWOOFRZIWQZ-UHFFFAOYSA-N	-2	3	423.266	5.728	50	30		HKEAHL
[O-]c1cc(N=Cc2cccc(-c3ccccc3)c2[O-])ccc1-c1nc2ccccc2o1	ZINC000252608103	569297789	/nfs/dbraw/zinc/29/77/89/569297789.db2.gz	HGIOLTRJSHPABA-UHFFFAOYSA-N	-2	3	406.441	6.324	50	30		HKEAHL
Cc1ccc2nc(-c3ccc(N=Cc4cc(Br)ccc4[O-])cc3[O-])oc2c1	ZINC000252619893	569303853	/nfs/dbraw/zinc/30/38/53/569303853.db2.gz	LTSUKKPIHUMEGG-UHFFFAOYSA-N	-2	3	423.266	5.728	50	30		HKEAHL
Cc1cc2nc(-c3cc(N=Cc4c([O-])cc(C)c(Cl)c4C)ccc3[O-])oc2c(C)c1	ZINC000252623403	569308337	/nfs/dbraw/zinc/30/83/37/569308337.db2.gz	OQJKHIUNAUZQLU-UHFFFAOYSA-N	-2	3	420.896	6.544	50	30		HKEAHL
[O-]c1cc(N=Cc2cccc(-c3ccccc3)c2[O-])ccc1-c1nc2ccccc2s1	ZINC000252637655	569317360	/nfs/dbraw/zinc/31/73/60/569317360.db2.gz	XVGFCRIBFHWZKU-UHFFFAOYSA-N	-2	3	422.509	6.792	50	30		HKEAHL