smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNS(=O)(=O)c1cc([O-])c2c(c1)cc(S(=O)(=O)NC)cc2S(=O)(=O)[O-]	ZINC000002810835	557393894	/nfs/dbraw/zinc/39/38/94/557393894.db2.gz	VFUBTBPDXZLGDH-UHFFFAOYSA-N	-2	0	410.451	-0.392	50	0		HBAARL
Nc1nc(/C(=C/CC(=O)[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=CCS[C@H]23)cs1	ZINC000003871967	557501803	/nfs/dbraw/zinc/50/18/03/557501803.db2.gz	UNJFKXSSGBWRBZ-BJCIPQKHSA-N	-2	0	410.433	-0.048	50	0	fda	HBAARL
O=C([O-])CCOCC(COCCC(=O)[O-])(COCCC(=O)[O-])COCCC(=O)[O-]	ZINC000004896432	557610856	/nfs/dbraw/zinc/61/08/56/557610856.db2.gz	KIGSIPUDIPIMRD-UHFFFAOYSA-N	-4	0	424.399	-0.062	50	0		HBAARL
Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c(C)c1N(C)S(C)(=O)=O	ZINC000008754112	571112977	/nfs/dbraw/zinc/11/29/77/571112977.db2.gz	QTRONNNKMXYBLQ-JTQLQIEISA-N	-2	0	408.454	-0.095	50	0		HBAARL
Cc1ccc(S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c(C)c1N(C)S(C)(=O)=O	ZINC000008754114	571112924	/nfs/dbraw/zinc/11/29/24/571112924.db2.gz	QTRONNNKMXYBLQ-SNVBAGLBSA-N	-2	0	408.454	-0.095	50	0		HBAARL
O=c1[nH]cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(=O)[nH]1	ZINC000010188268	571296320	/nfs/dbraw/zinc/29/63/20/571296320.db2.gz	CQVXPZRIFPSFNS-UHFFFAOYSA-N	-2	0	424.420	-0.545	50	0		HBAARL
Cc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1N(C)S(C)(=O)=O	ZINC000010434508	571302670	/nfs/dbraw/zinc/30/26/70/571302670.db2.gz	OACVIUKTIYRJPE-JTQLQIEISA-N	-2	0	408.454	-0.095	50	0		HBAARL
Cc1cc(C)c(S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc1N(C)S(C)(=O)=O	ZINC000010434509	571302733	/nfs/dbraw/zinc/30/27/33/571302733.db2.gz	OACVIUKTIYRJPE-SNVBAGLBSA-N	-2	0	408.454	-0.095	50	0		HBAARL
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000012495199	558423777	/nfs/dbraw/zinc/42/37/77/558423777.db2.gz	DAEAPNUQQAICNR-XVMARJQXSA-N	-3	0	411.204	-0.717	50	0	endogenous,in-man	HBAARL
COC(=O)c1nccnc1C(=O)c1[n-][n-]c2c(O)n(-c3cccc(OC)c3)c(=O)c1-2	ZINC000012653996	569402359	/nfs/dbraw/zinc/40/23/59/569402359.db2.gz	NKIFYPGPDSVRTO-WCQYABFASA-N	-2	0	409.358	-0.028	50	0	biogenic	HBAARL
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000013434873	558532894	/nfs/dbraw/zinc/53/28/94/558532894.db2.gz	DAEAPNUQQAICNR-ACZMJKKPSA-N	-3	0	411.204	-0.717	50	0		HBAARL
NS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)c1	ZINC000023393019	559173784	/nfs/dbraw/zinc/17/37/84/559173784.db2.gz	FPTKGZWXCNKDKD-UHFFFAOYSA-N	-2	0	413.433	-0.051	50	0		HBAARL
O=C([O-])CC[C@H](NC(=O)c1cccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1)C(=O)[O-]	ZINC000038427989	568995778	/nfs/dbraw/zinc/99/57/78/568995778.db2.gz	UJRYRVGDAXBLHL-RYUDHWBXSA-N	-4	0	424.362	-0.218	50	0		HBAARL
O=c1[n-]c(CCCNc2nc3cccnc3nc2NCCCc2n[nH]c(=O)[n-]2)n[nH]1	ZINC000079099391	560541251	/nfs/dbraw/zinc/54/12/51/560541251.db2.gz	YLQVXCGALYAFLX-UHFFFAOYSA-N	-2	0	411.430	-0.063	50	0		HBAARL
O=C([O-])CC[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C(=O)[O-]	ZINC000136094520	559291301	/nfs/dbraw/zinc/29/13/01/559291301.db2.gz	JMGKTWPOIZCNMU-RYUDHWBXSA-N	-4	0	424.362	-0.218	50	0		HBAARL
O=C([O-])CCCN1C(=O)[C@H]2[C@@H](C1=O)C1C=CC2[C@H]2C(=O)N(CCCC(=O)[O-])C(=O)[C@H]21	ZINC000169294718	560762875	/nfs/dbraw/zinc/76/28/75/560762875.db2.gz	PUDPXQXEZKWFOQ-WSGRNBJISA-N	-2	0	418.402	-0.266	50	0		HBAARL
O=C([O-])CC[C@@H](NC(=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)C(=O)[O-]	ZINC000216194515	568820854	/nfs/dbraw/zinc/82/08/54/568820854.db2.gz	JMGKTWPOIZCNMU-TXEJJXNPSA-N	-4	0	424.362	-0.218	50	0		HBAARL
O=C([O-])CC[C@@H](NC(=O)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)C(=O)[O-]	ZINC000216194564	568820960	/nfs/dbraw/zinc/82/09/60/568820960.db2.gz	JMGKTWPOIZCNMU-VXGBXAGGSA-N	-4	0	424.362	-0.218	50	0		HBAARL
O=C([O-])CC[C@@H](NC(=O)c1cccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c1)C(=O)[O-]	ZINC000216759510	568828711	/nfs/dbraw/zinc/82/87/11/568828711.db2.gz	UJRYRVGDAXBLHL-TXEJJXNPSA-N	-4	0	424.362	-0.218	50	0		HBAARL
O=C([O-])CC[C@@H](NC(=O)c1cccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c1)C(=O)[O-]	ZINC000216759563	568828775	/nfs/dbraw/zinc/82/87/75/568828775.db2.gz	UJRYRVGDAXBLHL-VXGBXAGGSA-N	-4	0	424.362	-0.218	50	0		HBAARL
O=C([O-])CC[C@H](NC(=O)CCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000225926188	559272590	/nfs/dbraw/zinc/27/25/90/559272590.db2.gz	DXOIYFIIFVGAOB-UWVGGRQHSA-N	-4	0	404.372	-0.585	50	0		HBAARL
O=C([O-])CC[C@@H](NC(=O)CCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000225926203	559272585	/nfs/dbraw/zinc/27/25/85/559272585.db2.gz	DXOIYFIIFVGAOB-AOOOYVTPSA-N	-4	0	404.372	-0.585	50	0		HBAARL
O=C([O-])CC[C@@H](NC(=O)CCCCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000225926220	568784218	/nfs/dbraw/zinc/78/42/18/568784218.db2.gz	DXOIYFIIFVGAOB-NXEZZACHSA-N	-4	0	404.372	-0.585	50	0		HBAARL
O=C([O-])CC[C@@H](NC(=O)c1ccccc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000226795611	568824023	/nfs/dbraw/zinc/82/40/23/568824023.db2.gz	XLYZDSWTDAKEGA-TXEJJXNPSA-N	-4	0	424.362	-0.218	50	0		HBAARL
O=C([O-])CC[C@H](NC(=O)c1ccccc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000226795619	559273969	/nfs/dbraw/zinc/27/39/69/559273969.db2.gz	XLYZDSWTDAKEGA-RYUDHWBXSA-N	-4	0	424.362	-0.218	50	0		HBAARL
O=C([O-])CC[C@@H](NC(=O)c1ccccc1C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000226795624	568824004	/nfs/dbraw/zinc/82/40/04/568824004.db2.gz	XLYZDSWTDAKEGA-VXGBXAGGSA-N	-4	0	424.362	-0.218	50	0		HBAARL
O=C([O-])CCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C(=O)N(CCCC(=O)[O-])C(=O)[C@H]21	ZINC000239174335	527585788	/nfs/dbraw/zinc/58/57/88/527585788.db2.gz	PUDPXQXEZKWFOQ-FULYMMCDSA-N	-2	0	418.402	-0.266	50	0		HBAARL
O=C([O-])CCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C(=O)N(CCCC(=O)[O-])C(=O)[C@@H]21	ZINC000239174336	569054024	/nfs/dbraw/zinc/05/40/24/569054024.db2.gz	PUDPXQXEZKWFOQ-QDMSHXQDSA-N	-2	0	418.402	-0.266	50	0		HBAARL
O=C([O-])CCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(CCCC(=O)[O-])C(=O)[C@H]21	ZINC000239174337	569054032	/nfs/dbraw/zinc/05/40/32/569054032.db2.gz	PUDPXQXEZKWFOQ-SPEGOBIKSA-N	-2	0	418.402	-0.266	50	0		HBAARL
COc1ccc(Cl)cc1C(c1c([O-])[nH]c(=O)[nH]c1=O)c1c([O-])[nH]c(=O)[nH]c1=O	ZINC000334160714	558980023	/nfs/dbraw/zinc/98/00/23/558980023.db2.gz	KXBMSGDDCHHWAH-UHFFFAOYSA-N	-2	0	408.754	-0.603	50	0		HBAARL