smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)c1nnc(NC(=O)c2c([O-])[n-]c3ccccc3c2=O)s1	ZINC000009058709	211035596	/nfs/dbraw/zinc/03/55/96/211035596.db2.gz	CFVNABFKIXPPRU-UHFFFAOYSA-N	-2	3	330.369	2.845	50	30		EFEAHL
O=[N+]([O-])c1ccc([O-])c(C=N[N-]c2nnc3c4ccccc4[nH]c3n2)c1	ZINC000033837348	471987118	/nfs/dbraw/zinc/98/71/18/471987118.db2.gz	GQUPSAVNUQKTDF-CAOOACKPSA-N	-2	3	349.310	2.566	50	30		EFEAHL
Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N=Cc1ccc(O)c([O-])c1	ZINC000102732998	219226309	/nfs/dbraw/zinc/22/63/09/219226309.db2.gz	JZWRSIPEOCTFEX-WJWAKDHPSA-N	-2	3	349.350	2.570	50	30		EFEAHL
CCCCc1c(C)nc(NN=Cc2ccc(OCC)cc2[O-])[n-]c1=O	ZINC000016102075	521257844	/nfs/dbraw/zinc/25/78/44/521257844.db2.gz	BLUYHMKKLLCMJT-YBFXNURJSA-N	-2	3	344.415	2.971	50	30		EFEAHL
O=[N+]([O-])c1cc(C=NNC([S-])=Nc2ccccc2)c([O-])cc1[O-]	ZINC000016776960	527326975	/nfs/dbraw/zinc/32/69/75/527326975.db2.gz	HWJPGZWAVIJEMK-NVNXTCNLSA-N	-3	3	332.341	2.738	50	30		EFEAHL
CCCCCCCCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-]	ZINC000100071581	219090200	/nfs/dbraw/zinc/09/02/00/219090200.db2.gz	YNDPSOLPIPLPMB-UHFFFAOYSA-N	-4	3	345.313	2.700	50	30		EFEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@H]1c1ccccc1	ZINC000004037895	210106575	/nfs/dbraw/zinc/10/65/75/210106575.db2.gz	HBDFAJNGAOMTDN-INIZCTEOSA-N	-2	3	337.331	2.874	50	30		EFEAHL
Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)c([O-])c2O)cc1	ZINC000022033826	202077870	/nfs/dbraw/zinc/07/78/70/202077870.db2.gz	UZDCZXPELNHCRQ-CAOOACKPSA-N	-2	3	342.380	2.915	50	30		EFEAHL
C=CCn1c(=O)c(-c2nc3ccccc3c(=O)[n-]2)c([O-])c2ccccc21	ZINC000100329695	202312110	/nfs/dbraw/zinc/31/21/10/202312110.db2.gz	YLMDZFICPMGTGE-UHFFFAOYSA-N	-2	3	345.358	2.797	50	30		EFEAHL
O=c1c2ccccc2nc(NN=Cc2c([O-])ccc3ccccc32)n1[O-]	ZINC000005342269	471501299	/nfs/dbraw/zinc/50/12/99/471501299.db2.gz	CJYCDMVJYJXMEA-RGVLZGJSSA-N	-2	3	346.346	2.939	50	30		EFEAHL
CCn1ncc(Br)c1/C=C/C(=O)c1ccc([O-])cc1[O-]	ZINC000017070822	471955414	/nfs/dbraw/zinc/95/54/14/471955414.db2.gz	VNBQKVFHXFKSAA-AATRIKPKSA-N	-2	3	337.173	2.973	50	30		EFEAHL
O=[N+]([O-])c1cccc(C=N[N-]c2nnc3c4ccccc4[nH]c3n2)c1[O-]	ZINC000252679487	474710011	/nfs/dbraw/zinc/71/00/11/474710011.db2.gz	NGQOOZFSDQRCBC-UHFFFAOYSA-N	-2	3	349.310	2.566	50	30		EFEAHL
C=CCn1c(=O)c(C(=O)Nc2ccccc2[O-])c([O-])c2ccccc21	ZINC000100502074	219100491	/nfs/dbraw/zinc/10/04/91/219100491.db2.gz	NPXKTBYOGCWHNX-UHFFFAOYSA-N	-2	3	336.347	2.851	50	30		EFEAHL
CCc1ccc2nc3[n-]c(NN=Cc4ccc(O)cc4[O-])nnc-3c2c1	ZINC000005030940	210368091	/nfs/dbraw/zinc/36/80/91/210368091.db2.gz	MMZJENFLNKIQJL-DJKKODMXSA-N	-2	3	348.366	2.926	50	30		EFEAHL
Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N=Cc1cccc([O-])c1	ZINC000102729820	219225665	/nfs/dbraw/zinc/22/56/65/219225665.db2.gz	RMTMUVWTTLVTME-RICWVNQTSA-N	-2	3	333.351	2.865	50	30		EFEAHL
COc1ccc(C=NNc2nnc3c4cccc(C)c4nc-3[n-]2)c([O-])c1	ZINC000036033997	213058408	/nfs/dbraw/zinc/05/84/08/213058408.db2.gz	JIVQSIWYJKKVDJ-OCKHKDLRSA-N	-2	3	348.366	2.975	50	30		EFEAHL
COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2[O-])cc1	ZINC000004926017	210325780	/nfs/dbraw/zinc/32/57/80/210325780.db2.gz	CSHNWFXMPNGJFG-RQZCQDPDSA-N	-2	3	342.380	2.910	50	30		EFEAHL
N#Cc1c(N)nc2c(c1-c1ccc([O-])cc1)CCc1occ(C(=O)[O-])c1-2	ZINC000072162442	303177207	/nfs/dbraw/zinc/17/72/07/303177207.db2.gz	QRFBEZMZMPKQFX-UHFFFAOYSA-N	-2	3	347.330	2.965	50	30		EFEAHL
COc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(O)cc1[O-]	ZINC000001277717	471384628	/nfs/dbraw/zinc/38/46/28/471384628.db2.gz	ZUTGSOUJBYPQEZ-RQZCQDPDSA-N	-2	3	342.380	2.910	50	30		EFEAHL
Cc1ncc(CO)c(/C=N/N=C/c2c([O-])ccc3ccccc32)c1[O-]	ZINC000003003542	471430039	/nfs/dbraw/zinc/43/00/39/471430039.db2.gz	PIKLSOWDNHWDHA-VGENTYGXSA-N	-2	3	335.363	2.900	50	30		EFEAHL
Cc1cccc2c3nnc(NN=Cc4ccc(O)cc4[O-])[n-]c-3nc21	ZINC000055436633	472186024	/nfs/dbraw/zinc/18/60/24/472186024.db2.gz	XXNXEADEOBPZIE-LSCVHKIXSA-N	-2	3	334.339	2.672	50	30		EFEAHL
COc1ccc(C(=O)/C=C2/[N-]c3cc([O-])ccc3C2=O)cc1OC	ZINC000100224167	219094621	/nfs/dbraw/zinc/09/46/21/219094621.db2.gz	RXJVXNVMGRPXJE-NTEUORMPSA-N	-2	3	325.320	2.784	50	30		EFEAHL
Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1N=Cc1ccccc1[O-]	ZINC000102726232	219225338	/nfs/dbraw/zinc/22/53/38/219225338.db2.gz	JKUAQXHETGIOFS-RICWVNQTSA-N	-2	3	333.351	2.865	50	30		EFEAHL
C=CCOc1ccccc1C(c1c(C)[n-][nH]c1=O)c1c(C)[n-][nH]c1=O	ZINC000019799827	212070134	/nfs/dbraw/zinc/07/01/34/212070134.db2.gz	CWAYJAFDSQXMSM-UHFFFAOYSA-N	-2	3	340.383	2.906	50	30		EFEAHL
CC(=N\[O-])/C(C)=N\N=C\c1cccc(/C=N/N=C(C)\C(C)=N\[O-])c1	ZINC000001066329	471380790	/nfs/dbraw/zinc/38/07/90/471380790.db2.gz	LIKALAHRRBTCMO-JRQPZPKOSA-N	-2	3	328.376	2.976	50	30		EFEAHL
CCOc1cc(C=Nn2cn[n-]c2=S)cc(Br)c1[O-]	ZINC000005444433	471505971	/nfs/dbraw/zinc/50/59/71/471505971.db2.gz	SVZKGCMJMPXNOC-LHHJGKSTSA-N	-2	3	343.206	2.690	50	30		EFEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(C(=O)[O-])cc2)[C@@H]1c1ccccc1	ZINC000004037891	471458462	/nfs/dbraw/zinc/45/84/62/471458462.db2.gz	HBDFAJNGAOMTDN-MRXNPFEDSA-N	-2	3	337.331	2.874	50	30		EFEAHL
O=[N+]([O-])c1cccc(C=N[N-]c2nnc3c4ccccc4[nH]c3n2)c1[O-]	ZINC000036075073	471997899	/nfs/dbraw/zinc/99/78/99/471997899.db2.gz	NGQOOZFSDQRCBC-CAOOACKPSA-N	-2	3	349.310	2.566	50	30		EFEAHL
[O-]c1ccc(Br)c(C=Nn2c(=S)[n-]nc2C(F)F)c1	ZINC000002788892	471421681	/nfs/dbraw/zinc/42/16/81/471421681.db2.gz	RFOXNHUFKSEBSH-LNKIKWGQSA-N	-2	3	349.160	2.855	50	30		EFEAHL