smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)[C@@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CCO1	ZINC000216155359	352231784	/nfs/dbraw/zinc/23/17/84/352231784.db2.gz	GJTVDFZUGIFLQS-NSHDSACASA-N	-1	2	288.311	-0.447	50	0		CBAALM
Cn1cc[nH+]c1CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C1CC1	ZINC000216451679	352231706	/nfs/dbraw/zinc/23/17/06/352231706.db2.gz	YCHSOCBOXOTOPA-UHFFFAOYSA-N	-1	2	289.295	-0.399	50	0		CBAALM
Cc1cc(C(=O)N[C@H](C)C(=O)[O-])[nH]c2nc(=O)[nH]c(=O)c1-2	ZINC000262725181	352431577	/nfs/dbraw/zinc/43/15/77/352431577.db2.gz	YMZBWEHFZOUQEN-RXMQYKEDSA-N	-1	2	292.251	-0.053	50	0		CBAALM
O=P([O-])(O)[C@H](C[NH+]1CCOCC1)C[P@](=O)([O-])O	ZINC000003115742	351311156	/nfs/dbraw/zinc/31/11/56/351311156.db2.gz	HNJPWFOUFYVOLM-SSDOTTSWSA-N	-1	2	289.161	-0.957	50	0		CBAALM
O=P([O-])(O)[C@H](C[NH+]1CCOCC1)C[P@@](=O)([O-])O	ZINC000003115742	351311172	/nfs/dbraw/zinc/31/11/72/351311172.db2.gz	HNJPWFOUFYVOLM-SSDOTTSWSA-N	-1	2	289.161	-0.957	50	0		CBAALM
O=P([O-])(O)C[C@@H](C[NH+]1CCOCC1)[P@@](=O)([O-])O	ZINC000003115742	351311177	/nfs/dbraw/zinc/31/11/77/351311177.db2.gz	HNJPWFOUFYVOLM-SSDOTTSWSA-N	-1	2	289.161	-0.957	50	0		CBAALM
O=P([O-])(O)C[C@@H](C[NH+]1CCOCC1)[P@](=O)([O-])O	ZINC000003115742	351311185	/nfs/dbraw/zinc/31/11/85/351311185.db2.gz	HNJPWFOUFYVOLM-SSDOTTSWSA-N	-1	2	289.161	-0.957	50	0		CBAALM
N=C1NC(=O)[C@H](CC(=O)NCCCC(=O)[O-])S1	ZINC000004223093	351317928	/nfs/dbraw/zinc/31/79/28/351317928.db2.gz	VXVZGYQIUFVNAZ-YFKPBYRVSA-N	-1	2	259.287	-0.476	50	0		CBAALM
CN(CC(=O)[O-])S(=O)(=O)NCC(F)(F)F	ZINC000160273480	351968701	/nfs/dbraw/zinc/96/87/01/351968701.db2.gz	ZVDAADIBDWCWSA-UHFFFAOYSA-N	-1	2	250.198	-0.601	50	0		CBAALM
CCn1c(=O)n(C)c([O-])c2c(=O)c3n[nH]nc3nc1-2	ZINC000075259928	351666716	/nfs/dbraw/zinc/66/67/16/351666716.db2.gz	RKTSWXYGFKAOIW-UHFFFAOYSA-N	-1	2	262.229	-0.908	50	0		CBAALM
CCn1c(=O)n(C)c(=O)c2c(=O)c3n[nH]nc3[n-]c21	ZINC000075259928	351666717	/nfs/dbraw/zinc/66/67/17/351666717.db2.gz	RKTSWXYGFKAOIW-UHFFFAOYSA-N	-1	2	262.229	-0.908	50	0		CBAALM
CC(=O)Nc1nc(O)c(CCCCC(=O)[O-])c(=O)[nH]1	ZINC000100689973	351781602	/nfs/dbraw/zinc/78/16/02/351781602.db2.gz	PKEQSGHRSSSKFF-UHFFFAOYSA-N	-1	2	269.257	-0.604	50	0		CBAALM
[NH3+]CCCC[C@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	ZINC000003137657	351311966	/nfs/dbraw/zinc/31/19/66/351311966.db2.gz	SYFQYGMJENQVQT-SSDOTTSWSA-N	-1	2	262.262	-0.960	50	0	in-vitro	CBAALM
O=C1[N-]C(=O)C(Br)(Br)C(=O)N1	ZINC000000980101	260002764	/nfs/dbraw/zinc/00/27/64/260002764.db2.gz	AMATXUCYHHHHHB-UHFFFAOYSA-N	-1	2	285.879	-0.162	50	0		CBAALM
Cn1nnc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)n1	ZINC000127092739	544456166	/nfs/dbraw/zinc/45/61/66/544456166.db2.gz	DXZCJFCTSOHSCW-UHFFFAOYSA-N	-1	2	283.269	-0.291	50	0		CBAALM
C[NH+](C)C[P@@](=O)([O-])C[C@@H](CC(=O)O)C(=O)[O-]	ZINC000020264671	289223292	/nfs/dbraw/zinc/22/32/92/289223292.db2.gz	GNRDXEFFZNXAFL-ZCFIWIBFSA-N	-1	2	253.191	-0.049	50	0		CBAALM
C[NH+](C)C[P@](=O)([O-])C[C@@H](CC(=O)O)C(=O)[O-]	ZINC000020264671	289223294	/nfs/dbraw/zinc/22/32/94/289223294.db2.gz	GNRDXEFFZNXAFL-ZCFIWIBFSA-N	-1	2	253.191	-0.049	50	0		CBAALM
CCOC(=O)C([N-]S(=O)(=O)C(F)F)C(=O)OCC	ZINC000036818290	351393834	/nfs/dbraw/zinc/39/38/34/351393834.db2.gz	CCZCVEXLVUEBOS-UHFFFAOYSA-N	-1	2	289.256	-0.377	50	0		CBAALM
C[NH+](C)C[P@@](=O)([O-])C[C@H](CC(=O)O)C(=O)[O-]	ZINC000020264675	289223463	/nfs/dbraw/zinc/22/34/63/289223463.db2.gz	GNRDXEFFZNXAFL-LURJTMIESA-N	-1	2	253.191	-0.049	50	0		CBAALM
C[NH+](C)C[P@](=O)([O-])C[C@H](CC(=O)O)C(=O)[O-]	ZINC000020264675	289223464	/nfs/dbraw/zinc/22/34/64/289223464.db2.gz	GNRDXEFFZNXAFL-LURJTMIESA-N	-1	2	253.191	-0.049	50	0		CBAALM
[NH3+]CCCCCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O	ZINC000001999491	351306686	/nfs/dbraw/zinc/30/66/86/351306686.db2.gz	PUUSSSIBPPTKTP-UHFFFAOYSA-N	-1	2	277.150	-0.493	50	0	world	CBAALM
[NH3+]CCCCCC(O)(P(=O)([O-])O)[P@](=O)([O-])O	ZINC000001999491	351306691	/nfs/dbraw/zinc/30/66/91/351306691.db2.gz	PUUSSSIBPPTKTP-UHFFFAOYSA-N	-1	2	277.150	-0.493	50	0	world	CBAALM
[NH3+]CCCC[C@@H](C(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]	ZINC000002560814	351308956	/nfs/dbraw/zinc/30/89/56/351308956.db2.gz	SYFQYGMJENQVQT-ZETCQYMHSA-N	-1	2	262.262	-0.960	50	0	in-vitro	CBAALM
Cc1cc(C(=O)N[C@@H](C)C(=O)[O-])[nH]c2nc(=O)[nH]c(=O)c1-2	ZINC000262725182	190062106	/nfs/dbraw/zinc/06/21/06/190062106.db2.gz	YMZBWEHFZOUQEN-YFKPBYRVSA-N	-1	2	292.251	-0.053	50	0		CBAALM
Nc1ccn([C@H]2CC[C@@H](CO[P@@](=O)([O-])O)O2)c(=O)n1	ZINC000001611080	351305119	/nfs/dbraw/zinc/30/51/19/351305119.db2.gz	RAJMXAZJKUGYGW-POYBYMJQSA-N	-1	2	291.200	-0.388	50	0	in-vivo	CBAALM
Nc1ccn([C@H]2CC[C@@H](CO[P@](=O)([O-])O)O2)c(=O)n1	ZINC000001611080	351305121	/nfs/dbraw/zinc/30/51/21/351305121.db2.gz	RAJMXAZJKUGYGW-POYBYMJQSA-N	-1	2	291.200	-0.388	50	0	in-vivo	CBAALM
O=P([O-])(O)[C@@H](C[NH+]1CCOCC1)C[P@](=O)([O-])O	ZINC000003115741	351311990	/nfs/dbraw/zinc/31/19/90/351311990.db2.gz	HNJPWFOUFYVOLM-ZETCQYMHSA-N	-1	2	289.161	-0.957	50	0		CBAALM
O=P([O-])(O)[C@@H](C[NH+]1CCOCC1)C[P@@](=O)([O-])O	ZINC000003115741	351311996	/nfs/dbraw/zinc/31/19/96/351311996.db2.gz	HNJPWFOUFYVOLM-ZETCQYMHSA-N	-1	2	289.161	-0.957	50	0		CBAALM
O=P([O-])(O)C[C@H](C[NH+]1CCOCC1)[P@@](=O)([O-])O	ZINC000003115741	351311999	/nfs/dbraw/zinc/31/19/99/351311999.db2.gz	HNJPWFOUFYVOLM-ZETCQYMHSA-N	-1	2	289.161	-0.957	50	0		CBAALM
O=P([O-])(O)C[C@H](C[NH+]1CCOCC1)[P@](=O)([O-])O	ZINC000003115741	351312002	/nfs/dbraw/zinc/31/20/02/351312002.db2.gz	HNJPWFOUFYVOLM-ZETCQYMHSA-N	-1	2	289.161	-0.957	50	0		CBAALM
C[C@H](NS(=O)(=O)NCC(F)(F)F)C(=O)[O-]	ZINC000160283400	351969155	/nfs/dbraw/zinc/96/91/55/351969155.db2.gz	QLPMEGHPEKSULP-VKHMYHEASA-N	-1	2	250.198	-0.554	50	0		CBAALM
Cc1nn2c([nH]nc(CCC(=O)[O-])c2=O)c1C(=O)N(C)C	ZINC000170622309	351998525	/nfs/dbraw/zinc/99/85/25/351998525.db2.gz	JUBXAJNBEBVOHW-SECBINFHSA-N	-1	2	293.283	-0.935	50	0		CBAALM
Nc1cccc(Nc2nc3nc(=O)[nH]c(=O)c-3n[n-]2)c1	ZINC000004913828	170040812	/nfs/dbraw/zinc/04/08/12/170040812.db2.gz	BXGFJBALBYNMSQ-UHFFFAOYSA-N	-1	2	271.240	-0.273	50	0		CBAALM
Nc1cc[n+](CC(P(=O)([O-])O)[P@@](=O)([O-])O)cc1	ZINC000020502456	171227667	/nfs/dbraw/zinc/22/76/67/171227667.db2.gz	AHVYBGWKZIRESV-UHFFFAOYSA-O	-1	2	283.137	-0.762	50	0		CBAALM
Nc1cc[n+](CC(P(=O)([O-])O)[P@](=O)([O-])O)cc1	ZINC000020502456	171227668	/nfs/dbraw/zinc/22/76/68/171227668.db2.gz	AHVYBGWKZIRESV-UHFFFAOYSA-O	-1	2	283.137	-0.762	50	0		CBAALM
O=C([O-])CNS(=O)(=O)c1ccc2c(c1)nnn2O	ZINC000003300893	351312948	/nfs/dbraw/zinc/31/29/48/351312948.db2.gz	QUSLAPOTGGILME-UHFFFAOYSA-N	-1	2	272.242	-0.969	50	0		CBAALM
N=C1NC(=O)[C@@H](CC(=O)NCCCC(=O)[O-])S1	ZINC000004223092	351317784	/nfs/dbraw/zinc/31/77/84/351317784.db2.gz	VXVZGYQIUFVNAZ-RXMQYKEDSA-N	-1	2	259.287	-0.476	50	0		CBAALM
O=C(N[C@H]1COC[C@@H]1[NH+]1CCCC1)c1cnn[nH]1	ZINC000534638515	328334920	/nfs/dbraw/zinc/33/49/20/328334920.db2.gz	PCFFHBRSPFHNFO-UWVGGRQHSA-N	-1	2	251.290	-0.602	50	0		CBAALM
Cc1cccc[n+]1CC(P(=O)([O-])O)[P@@](=O)([O-])O	ZINC000020502353	171227859	/nfs/dbraw/zinc/22/78/59/171227859.db2.gz	NNBSEZAVDGWBLS-UHFFFAOYSA-O	-1	2	282.149	-0.036	50	0		CBAALM
Cc1cccc[n+]1CC(P(=O)([O-])O)[P@](=O)([O-])O	ZINC000020502353	171227860	/nfs/dbraw/zinc/22/78/60/171227860.db2.gz	NNBSEZAVDGWBLS-UHFFFAOYSA-O	-1	2	282.149	-0.036	50	0		CBAALM
Cn1nnc(NS(=O)(=O)c2ccc(CC(=O)[O-])cc2)n1	ZINC000127105156	544456824	/nfs/dbraw/zinc/45/68/24/544456824.db2.gz	DNMSABCJYBEBII-UHFFFAOYSA-N	-1	2	297.296	-0.362	50	0		CBAALM
Cc1nn2c([nH]nc(CCC(=O)[O-])c2=O)c1C(=O)N(C)C	ZINC000170622310	351998742	/nfs/dbraw/zinc/99/87/42/351998742.db2.gz	JUBXAJNBEBVOHW-VIFPVBQESA-N	-1	2	293.283	-0.935	50	0		CBAALM
NC(=O)[C@H]1C[N@@H+](Cc2ccc(-c3nn[nH]n3)cc2)CCO1	ZINC000216155405	352231676	/nfs/dbraw/zinc/23/16/76/352231676.db2.gz	GJTVDFZUGIFLQS-LLVKDONJSA-N	-1	2	288.311	-0.447	50	0		CBAALM
C[C@@H]1Oc2ccccc2N(CC(=O)NOCC(=O)[O-])C1=O	ZINC000071820231	351644810	/nfs/dbraw/zinc/64/48/10/351644810.db2.gz	XMHNUZXTSOUTPA-QMMMGPOBSA-N	-1	2	294.263	-0.067	50	0		CBAALM
C[C@H]1Oc2ccccc2N(CC(=O)NOCC(=O)[O-])C1=O	ZINC000071820230	351644079	/nfs/dbraw/zinc/64/40/79/351644079.db2.gz	XMHNUZXTSOUTPA-MRVPVSSYSA-N	-1	2	294.263	-0.067	50	0		CBAALM