smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(S(=O)(=O)[N-][C@H](CO)C(=O)[O-])sn1	ZINC000717752168	977913928	/nfs/dbraw/zinc/91/39/28/977913928.db2.gz	RFRCHEKOLDIYEK-SCSAIBSYSA-N	-2	1	282.299	-1.125	10	0		CAAEML
COC(=O)[C@H](CO)[N-]S(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1	ZINC000723275219	978193780	/nfs/dbraw/zinc/19/37/80/978193780.db2.gz	VCCCUENDRNBCAQ-XVMARJQXSA-N	-2	1	281.286	-1.697	10	0		CAAEML
CC(=O)N(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000090694895	180025893	/nfs/dbraw/zinc/02/58/93/180025893.db2.gz	HVXFYLVYJVKYSX-UHFFFAOYSA-N	-2	1	276.245	-1.609	10	0		CAAEML
N[C@@H](CO)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000002561106	372776472	/nfs/dbraw/zinc/77/64/72/372776472.db2.gz	YRBGKVIWMNEVCZ-WDSKDSINSA-N	-2	1	291.260	-3.144	10	0		CAAEML
Nc1nc2c(nc(C(=O)[O-])c(=O)n2CCO)c(=O)[n-]1	ZINC000584659441	409473971	/nfs/dbraw/zinc/47/39/71/409473971.db2.gz	OTRIQVUBYRCETC-UHFFFAOYSA-N	-2	1	267.201	-1.835	10	0		CAAEML
O=C([O-])CN(CO)CC[NH+](CC(=O)[O-])CC(=O)[O-]	ZINC000022591052	171393325	/nfs/dbraw/zinc/39/33/25/171393325.db2.gz	WWXISJJRNIVDIP-UHFFFAOYSA-N	-2	1	264.234	-2.206	10	0		CAAEML
CC[C@H]([N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-]	ZINC000035233158	172073171	/nfs/dbraw/zinc/07/31/71/172073171.db2.gz	LPKAIFPKICZKMM-BYPYZUCNSA-N	-2	1	277.258	-1.795	10	0		CAAEML
COC(=O)[C@@H](CO)[N-]S(=O)(=O)[C@H]1C[C@@H](C(=O)[O-])C1	ZINC000723275218	978193660	/nfs/dbraw/zinc/19/36/60/978193660.db2.gz	VCCCUENDRNBCAQ-DSYKOEDSSA-N	-2	1	281.286	-1.697	10	0		CAAEML
O=C([O-])C1=NO[C@@H](C(=O)N2CC[C@@H](c3nn[n-]n3)C2)C1	ZINC000720637824	955180100	/nfs/dbraw/zinc/18/01/00/955180100.db2.gz	GGHVJWCILORGBB-IYSWYEEDSA-N	-2	1	280.244	-1.255	10	0		CAAEML
O=C([O-])COCC(=O)N1CC[C@@H](c2nn[n-]n2)C1	ZINC000720629430	955180862	/nfs/dbraw/zinc/18/08/62/955180862.db2.gz	UBKYKKGVZMEPEH-ZCFIWIBFSA-N	-2	1	255.234	-1.383	10	0		CAAEML
CO[C@H](C(=O)[O-])C(=O)N1CC[C@@H](c2nn[n-]n2)C1	ZINC000720640101	955182123	/nfs/dbraw/zinc/18/21/23/955182123.db2.gz	YGTKMBNPUFCXKS-RITPCOANSA-N	-2	1	255.234	-1.385	10	0		CAAEML
COc1nscc1S(=O)(=O)[N-][C@@H](CO)C(=O)[O-]	ZINC000714365699	977669688	/nfs/dbraw/zinc/66/96/88/977669688.db2.gz	QHMIJWUTUMCMNQ-BYPYZUCNSA-N	-2	1	282.299	-1.125	10	0		CAAEML
COc1cc(S(=O)(=O)[N-][C@@H](CO)C(=O)[O-])sn1	ZINC000717752165	977913765	/nfs/dbraw/zinc/91/37/65/977913765.db2.gz	RFRCHEKOLDIYEK-BYPYZUCNSA-N	-2	1	282.299	-1.125	10	0		CAAEML
O=C([O-])C[C@H](N[C@H](C(=O)[O-])[C@H](O)C(=O)[O-])C(=O)[O-]	ZINC000090684884	180023494	/nfs/dbraw/zinc/02/34/94/180023494.db2.gz	XYBHHDIIOKAINY-SMYKQSBYSA-N	-4	1	265.174	-2.597	10	0		CAAEML
Nc1ncn(C[C@@H](CO)OCP(=O)([O-])[O-])c(=O)n1	ZINC000028604262	372895581	/nfs/dbraw/zinc/89/55/81/372895581.db2.gz	JEYKGEGRFZIHCQ-YFKPBYRVSA-N	-2	1	280.177	-2.267	10	0		CAAEML
NC(=O)C[C@H](NC(=O)NCc1nn[n-]n1)C(=O)[O-]	ZINC000044936072	175281302	/nfs/dbraw/zinc/28/13/02/175281302.db2.gz	YROOUQOOSFYPKB-VKHMYHEASA-N	-2	1	257.210	-2.673	10	0		CAAEML
O=C([O-])C1=NO[C@H](C(=O)N2CC[C@H](c3nn[n-]n3)C2)C1	ZINC000720637820	955179968	/nfs/dbraw/zinc/17/99/68/955179968.db2.gz	GGHVJWCILORGBB-FSPLSTOPSA-N	-2	1	280.244	-1.255	10	0		CAAEML
O=C([O-])C1=NO[C@@H](C(=O)N2CC[C@H](c3nn[n-]n3)C2)C1	ZINC000720637817	955180574	/nfs/dbraw/zinc/18/05/74/955180574.db2.gz	GGHVJWCILORGBB-CAHLUQPWSA-N	-2	1	280.244	-1.255	10	0		CAAEML
O=C([O-])C1=NO[C@H](C(=O)N2CC[C@@H](c3nn[n-]n3)C2)C1	ZINC000720637826	955180910	/nfs/dbraw/zinc/18/09/10/955180910.db2.gz	GGHVJWCILORGBB-VDTYLAMSSA-N	-2	1	280.244	-1.255	10	0		CAAEML
O=C([O-])COCC(=O)N1CC[C@H](c2nn[n-]n2)C1	ZINC000720629423	955180931	/nfs/dbraw/zinc/18/09/31/955180931.db2.gz	UBKYKKGVZMEPEH-LURJTMIESA-N	-2	1	255.234	-1.383	10	0		CAAEML
CO[C@@H](C(=O)[O-])C(=O)N1CC[C@H](c2nn[n-]n2)C1	ZINC000720640094	955180999	/nfs/dbraw/zinc/18/09/99/955180999.db2.gz	YGTKMBNPUFCXKS-NTSWFWBYSA-N	-2	1	255.234	-1.385	10	0		CAAEML
O=C([O-])[C@@H](CO)[N-]S(=O)(=O)c1ccns1	ZINC000717760232	977915571	/nfs/dbraw/zinc/91/55/71/977915571.db2.gz	XDKZTUYFRUPTGD-SCSAIBSYSA-N	-2	1	252.273	-1.133	10	0		CAAEML
O=C([O-])CN1CCN(CCS(=O)(=O)[O-])CC1	ZINC000024869872	304067696	/nfs/dbraw/zinc/06/76/96/304067696.db2.gz	FJYDNXQJMBMXBE-UHFFFAOYSA-N	-2	1	252.292	-1.424	10	0		CAAEML
O=C([O-])C[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])N1CC[NH2+]CC1	ZINC000149485610	374027331	/nfs/dbraw/zinc/02/73/31/374027331.db2.gz	RGETWGKWQRVURQ-XCBNKYQSSA-N	-2	1	276.245	-2.365	10	0		CAAEML
CC[C@@H]([N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)[O-]	ZINC000035233159	172073136	/nfs/dbraw/zinc/07/31/36/172073136.db2.gz	LPKAIFPKICZKMM-SCSAIBSYSA-N	-2	1	277.258	-1.795	10	0		CAAEML
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)NCc1nn[n-]n1	ZINC000044936390	175281268	/nfs/dbraw/zinc/28/12/68/175281268.db2.gz	IVHJVTXBDCGFTG-UHNVWZDZSA-N	-2	1	256.222	-2.071	10	0		CAAEML
O=P([O-])([O-])O[P@@](=O)([O-])O[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000008220420	560207558	/nfs/dbraw/zinc/20/75/58/560207558.db2.gz	JMZCANZTMZRVOD-LMVFSUKVSA-N	-3	1	294.089	-1.319	10	0	in-vitro	CAAEML
O=P([O-])(O)O[P@](=O)([O-])O[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000008220420	560207560	/nfs/dbraw/zinc/20/75/60/560207560.db2.gz	JMZCANZTMZRVOD-LMVFSUKVSA-N	-2	1	294.089	-1.319	10	0	in-vitro	CAAEML
O=P([O-])(O)O[P@@](=O)([O-])O[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000008220420	560207561	/nfs/dbraw/zinc/20/75/61/560207561.db2.gz	JMZCANZTMZRVOD-LMVFSUKVSA-N	-2	1	294.089	-1.319	10	0	in-vitro	CAAEML
O=P([O-])(O[C@H]1C[C@H](O)[C@@H](CO)O1)O[P@@](=O)([O-])O	ZINC000008220420	560207563	/nfs/dbraw/zinc/20/75/63/560207563.db2.gz	JMZCANZTMZRVOD-LMVFSUKVSA-N	-2	1	294.089	-1.319	10	0	in-vitro	CAAEML
O=P([O-])(O[C@H]1C[C@H](O)[C@@H](CO)O1)O[P@](=O)([O-])O	ZINC000008220420	560207564	/nfs/dbraw/zinc/20/75/64/560207564.db2.gz	JMZCANZTMZRVOD-LMVFSUKVSA-N	-2	1	294.089	-1.319	10	0	in-vitro	CAAEML
CO[C@@H](C(=O)[O-])C(=O)N1CC[C@@H](c2nn[n-]n2)C1	ZINC000720640097	955180605	/nfs/dbraw/zinc/18/06/05/955180605.db2.gz	YGTKMBNPUFCXKS-PHDIDXHHSA-N	-2	1	255.234	-1.385	10	0		CAAEML
CO[C@H](C(=O)[O-])C(=O)N1CC[C@H](c2nn[n-]n2)C1	ZINC000720640106	955181837	/nfs/dbraw/zinc/18/18/37/955181837.db2.gz	YGTKMBNPUFCXKS-WDSKDSINSA-N	-2	1	255.234	-1.385	10	0		CAAEML
COC(=O)[C@H](CO)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000689223334	968891723	/nfs/dbraw/zinc/89/17/23/968891723.db2.gz	SAZUCVZOSYVZLF-BQBZGAKWSA-N	-2	1	296.301	-2.096	10	0		CAAEML
COC(=O)[C@@H](CO)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000689223336	968892195	/nfs/dbraw/zinc/89/21/95/968892195.db2.gz	SAZUCVZOSYVZLF-RQJHMYQMSA-N	-2	1	296.301	-2.096	10	0		CAAEML
O=C([O-])[C@@H](O)C[N-]S(=O)(=O)c1ccns1	ZINC000717752154	977914108	/nfs/dbraw/zinc/91/41/08/977914108.db2.gz	RBRFOEBOXBEEBY-BYPYZUCNSA-N	-2	1	252.273	-1.133	10	0		CAAEML
O=C([O-])[C@H](CO)[N-]S(=O)(=O)c1ccns1	ZINC000717760230	977915385	/nfs/dbraw/zinc/91/53/85/977915385.db2.gz	XDKZTUYFRUPTGD-BYPYZUCNSA-N	-2	1	252.273	-1.133	10	0		CAAEML
O=C([O-])C[C@H](N[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-])C(=O)[O-]	ZINC000090684894	180023847	/nfs/dbraw/zinc/02/38/47/180023847.db2.gz	XYBHHDIIOKAINY-MDZRLIFHSA-N	-4	1	265.174	-2.597	10	0		CAAEML
NCC(=O)NCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000005500895	326815936	/nfs/dbraw/zinc/81/59/36/326815936.db2.gz	GDOZQTNZPCUARW-RXMQYKEDSA-N	-2	1	261.234	-2.505	10	0		CAAEML
O=C([O-])C[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])N1CC[NH2+]CC1	ZINC000149485471	374027215	/nfs/dbraw/zinc/02/72/15/374027215.db2.gz	RGETWGKWQRVURQ-GMSGAONNSA-N	-2	1	276.245	-2.365	10	0		CAAEML
O=C([O-])C[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])N1CC[NH2+]CC1	ZINC000149485329	374027289	/nfs/dbraw/zinc/02/72/89/374027289.db2.gz	RGETWGKWQRVURQ-XVKPBYJWSA-N	-2	1	276.245	-2.365	10	0		CAAEML
O=C([O-])C[C@](O)(C(=O)[O-])[C@H](C(=O)[O-])N1CC[NH2+]CC1	ZINC000149485221	374027493	/nfs/dbraw/zinc/02/74/93/374027493.db2.gz	RGETWGKWQRVURQ-OIBJUYFYSA-N	-2	1	276.245	-2.365	10	0		CAAEML
Nc1ncn(CCOCP(=O)([O-])[O-])c(=O)n1	ZINC000035259973	172092133	/nfs/dbraw/zinc/09/21/33/172092133.db2.gz	GGEDTHSIECUXIP-UHFFFAOYSA-N	-2	1	250.151	-1.628	10	0		CAAEML
O=C([O-])CC[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O	ZINC000037420415	173197465	/nfs/dbraw/zinc/19/74/65/173197465.db2.gz	BGRFNNCJJVPENP-UHFFFAOYSA-N	-2	1	263.231	-2.184	10	0		CAAEML
NC(=O)C[C@@H](NC(=O)c1ncccc1[O-])C(=O)[O-]	ZINC000037760192	173687147	/nfs/dbraw/zinc/68/71/47/173687147.db2.gz	DVSXTMILSHTYFR-RXMQYKEDSA-N	-2	1	253.214	-1.154	10	0		CAAEML
O=P([O-])([O-])O[P@@](=O)([O-])O[C@@H]1C[C@H](O)[C@@H](CO)O1	ZINC000008220417	560207653	/nfs/dbraw/zinc/20/76/53/560207653.db2.gz	JMZCANZTMZRVOD-VPENINKCSA-N	-3	1	294.089	-1.319	10	0	in-vitro	CAAEML
O=P([O-])(O)O[P@](=O)([O-])O[C@@H]1C[C@H](O)[C@@H](CO)O1	ZINC000008220417	560207655	/nfs/dbraw/zinc/20/76/55/560207655.db2.gz	JMZCANZTMZRVOD-VPENINKCSA-N	-2	1	294.089	-1.319	10	0	in-vitro	CAAEML
O=P([O-])(O)O[P@@](=O)([O-])O[C@@H]1C[C@H](O)[C@@H](CO)O1	ZINC000008220417	560207657	/nfs/dbraw/zinc/20/76/57/560207657.db2.gz	JMZCANZTMZRVOD-VPENINKCSA-N	-2	1	294.089	-1.319	10	0	in-vitro	CAAEML
O=P([O-])(O[C@@H]1C[C@H](O)[C@@H](CO)O1)O[P@@](=O)([O-])O	ZINC000008220417	560207658	/nfs/dbraw/zinc/20/76/58/560207658.db2.gz	JMZCANZTMZRVOD-VPENINKCSA-N	-2	1	294.089	-1.319	10	0	in-vitro	CAAEML
O=P([O-])(O[C@@H]1C[C@H](O)[C@@H](CO)O1)O[P@](=O)([O-])O	ZINC000008220417	560207659	/nfs/dbraw/zinc/20/76/59/560207659.db2.gz	JMZCANZTMZRVOD-VPENINKCSA-N	-2	1	294.089	-1.319	10	0	in-vitro	CAAEML
Nc1cncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004096090	571684920	/nfs/dbraw/zinc/68/49/20/571684920.db2.gz	PDACUKOKVHBVHJ-XVFCMESISA-N	-2	1	295.188	-1.806	10	0	endogenous,in-man	CAAEML