smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@H]1C[C@](C)(O)Cc2cc3c(c([O-])c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000005440132	561695931	/nfs/dbraw/zinc/69/59/31/561695931.db2.gz	LWYJUZBXGAFFLP-KIWNRLSNSA-N	-1	1	541.553	0.874	1	10		KCCFMM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(Cn4oc(=O)[n-]c4=O)cc3)CC2)ccc1O	ZINC000028109021	561902725	/nfs/dbraw/zinc/90/27/25/561902725.db2.gz	ZUOQKJZGQFTKGQ-NRFANRHFSA-N	-1	1	519.580	0.959	1	10		KCCFMM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=[NH+]C[C@H](O)CN2)c1)c1cc(Cl)cc(I)c1[O-]	ZINC000028714297	561954966	/nfs/dbraw/zinc/95/49/66/561954966.db2.gz	NJYANYJRXWBRFZ-MRXNPFEDSA-N	-1	1	616.800	0.839	1	10		KCCFMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(N)cc1)C(=O)[O-]	ZINC000028893337	561978517	/nfs/dbraw/zinc/97/85/17/561978517.db2.gz	DFYAWCYXKNEWBW-IMNFJDCFSA-N	-1	1	568.675	0.103	1	10	in-vivo	KCCFMM
COC(=O)[C@@H]1c2cc3c(c([O-])c2[C@@H](OC)C[C@@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000044350791	562654358	/nfs/dbraw/zinc/65/43/58/562654358.db2.gz	HXCSJGHKDZKLKV-RLBMZFTPSA-N	-1	1	599.589	0.588	1	10		KCCFMM
CCO[C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c([O-])c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000044351321	562654569	/nfs/dbraw/zinc/65/45/69/562654569.db2.gz	ZWDYSYAACQRAHJ-OEYOBKQZSA-N	-1	1	613.616	0.978	1	10		KCCFMM
CCO[C@H]1C[C@@](C)(O)[C@H](C(=O)OC)c2cc3c(c([O-])c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000044351652	562654765	/nfs/dbraw/zinc/65/47/65/562654765.db2.gz	ZWDYSYAACQRAHJ-SMKQJKNFSA-N	-1	1	613.616	0.978	1	10		KCCFMM
CO[C@H]1C[C@@](C)(O)Cc2cc3c(c([O-])c21)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000044404025	562656374	/nfs/dbraw/zinc/65/63/74/562656374.db2.gz	LWYJUZBXGAFFLP-IOOYHDLWSA-N	-1	1	541.553	0.874	1	10		KCCFMM
COC(=O)[C@@H]1c2cc3c(c([O-])c2[C@@H](OC(C)=O)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000049899411	562693070	/nfs/dbraw/zinc/69/30/70/562693070.db2.gz	CKXIRQLWEKYPKB-OEYOBKQZSA-N	-1	1	627.599	0.505	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084336713	562742861	/nfs/dbraw/zinc/74/28/61/562742861.db2.gz	CUTDGCWXWGJYEQ-XQWURTRYSA-N	-1	1	594.551	0.609	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C3\C(=O)[N-]C(=S)NC3=O)cc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084336713	562742860	/nfs/dbraw/zinc/74/28/60/562742860.db2.gz	CUTDGCWXWGJYEQ-XQWURTRYSA-N	-1	1	594.551	0.609	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C3/C(=O)[N-]C(=S)NC3=O)cc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084336713	562742859	/nfs/dbraw/zinc/74/28/59/562742859.db2.gz	CUTDGCWXWGJYEQ-XQWURTRYSA-N	-1	1	594.551	0.609	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084336764	562742833	/nfs/dbraw/zinc/74/28/33/562742833.db2.gz	CXZHWDCMYKQVDA-XQWURTRYSA-N	-1	1	594.551	0.609	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C3\C(=O)[N-]C(=S)NC3=O)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084336764	562742832	/nfs/dbraw/zinc/74/28/32/562742832.db2.gz	CXZHWDCMYKQVDA-XQWURTRYSA-N	-1	1	594.551	0.609	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C3/C(=O)[N-]C(=S)NC3=O)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084336764	562742831	/nfs/dbraw/zinc/74/28/31/562742831.db2.gz	CXZHWDCMYKQVDA-XQWURTRYSA-N	-1	1	594.551	0.609	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2C=C2C(=O)[N-]C(=S)NC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084336779	562742844	/nfs/dbraw/zinc/74/28/44/562742844.db2.gz	NRVHXFRHBXAEJC-XQWURTRYSA-N	-1	1	578.552	0.903	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2/C=C2/C(=O)[N-]C(=S)NC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084336779	562742843	/nfs/dbraw/zinc/74/28/43/562742843.db2.gz	NRVHXFRHBXAEJC-XQWURTRYSA-N	-1	1	578.552	0.903	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2/C=C2\C(=O)[N-]C(=S)NC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084336779	562742842	/nfs/dbraw/zinc/74/28/42/562742842.db2.gz	NRVHXFRHBXAEJC-XQWURTRYSA-N	-1	1	578.552	0.903	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084339030	562742825	/nfs/dbraw/zinc/74/28/25/562742825.db2.gz	OKOPBOCRDQPOGO-UNNUSUAFSA-N	-1	1	578.552	0.903	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C3\C(=O)[N-]C(=S)NC3=O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084339030	562742824	/nfs/dbraw/zinc/74/28/24/562742824.db2.gz	OKOPBOCRDQPOGO-UNNUSUAFSA-N	-1	1	578.552	0.903	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C3/C(=O)[N-]C(=S)NC3=O)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084339030	562742823	/nfs/dbraw/zinc/74/28/23/562742823.db2.gz	OKOPBOCRDQPOGO-UNNUSUAFSA-N	-1	1	578.552	0.903	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2cccc(C=C3C(=O)[N-]C(=S)NC3=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084868377	562753101	/nfs/dbraw/zinc/75/31/01/562753101.db2.gz	YXUHKCGSTWWBMK-XQWURTRYSA-N	-1	1	578.552	0.903	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2cccc(/C=C3/C(=O)[N-]C(=S)NC3=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084868377	562753100	/nfs/dbraw/zinc/75/31/00/562753100.db2.gz	YXUHKCGSTWWBMK-XQWURTRYSA-N	-1	1	578.552	0.903	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2cccc(/C=C3\C(=O)[N-]C(=S)NC3=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084868377	562753099	/nfs/dbraw/zinc/75/30/99/562753099.db2.gz	YXUHKCGSTWWBMK-XQWURTRYSA-N	-1	1	578.552	0.903	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084868382	562753105	/nfs/dbraw/zinc/75/31/05/562753105.db2.gz	OKOPBOCRDQPOGO-XQWURTRYSA-N	-1	1	578.552	0.903	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C3\C(=O)[N-]C(=S)NC3=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084868382	562753104	/nfs/dbraw/zinc/75/31/04/562753104.db2.gz	OKOPBOCRDQPOGO-XQWURTRYSA-N	-1	1	578.552	0.903	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=C3/C(=O)[N-]C(=S)NC3=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000084868382	562753103	/nfs/dbraw/zinc/75/31/03/562753103.db2.gz	OKOPBOCRDQPOGO-XQWURTRYSA-N	-1	1	578.552	0.903	1	10		KCCFMM
COCCOc1ccc(N2CCN(CCn3ncc4c5nc([C@H](O)CCC(=O)[O-])nn5c(N)nc43)CC2)cc1	ZINC000095584949	562773422	/nfs/dbraw/zinc/77/34/22/562773422.db2.gz	FQNASTCMQOQBHS-HXUWFJFHSA-N	-1	1	539.597	0.802	1	10		KCCFMM
COCCOc1ccc(N2CCN(CCn3ncc4c5nc([C@@H](O)CCC(=O)[O-])nn5c(N)nc43)CC2)cc1	ZINC000095584950	562773424	/nfs/dbraw/zinc/77/34/24/562773424.db2.gz	FQNASTCMQOQBHS-FQEVSTJZSA-N	-1	1	539.597	0.802	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)c2cc([O-])c3c(c2)C(=O)c2cccc(O)c2C3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000103268097	562822616	/nfs/dbraw/zinc/82/26/16/562822616.db2.gz	SYMAGBCGBRAWHQ-LPULAAIGSA-N	-1	1	613.528	0.686	1	10		KCCFMM
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cc([O-])c3c(c2)C(=O)c2cccc(O)c2C3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000103268099	562822590	/nfs/dbraw/zinc/82/25/90/562822590.db2.gz	SYMAGBCGBRAWHQ-CBYKBZENSA-N	-1	1	613.528	0.686	1	10		KCCFMM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([N@@H+](C)CCOCC(OC(C)=O)OC(C)=O)[C@H](O)[C@@H](C)O1	ZINC000299845418	562889480	/nfs/dbraw/zinc/88/94/80/562889480.db2.gz	FXRNASVBHWVWOC-BGIHXNRJSA-N	-1	1	745.731	0.443	1	10		KCCFMM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([N@@H+](C)CCOCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1	ZINC000299845419	562889484	/nfs/dbraw/zinc/88/94/84/562889484.db2.gz	FXRNASVBHWVWOC-MXJJTCCRSA-N	-1	1	745.731	0.443	1	10		KCCFMM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([N@@H+](C)CCOCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1	ZINC000299845420	562889489	/nfs/dbraw/zinc/88/94/89/562889489.db2.gz	FXRNASVBHWVWOC-PUMIUGMRSA-N	-1	1	745.731	0.443	1	10		KCCFMM