smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])C[C@@]12O[C@H]3C=CCN[C@H]3[C@@H]1C(=O)N[C@H]2C(=O)[O-]	ZINC000095582577	185011987	/nfs/dbraw/zinc/01/19/87/185011987.db2.gz	RVLCVCHOUKAPIG-WCPLEAOBSA-N	-2	3	282.252	-1.674	1	0	in-vitro	CAAFHL
C[C@@H](C(=O)[O-])c1n[n-]c2nc(N)[n-]c(=O)c2c1=O	ZINC000095920535	185032094	/nfs/dbraw/zinc/03/20/94/185032094.db2.gz	GMTZUGVMBRNPHI-UWTATZPHSA-N	-3	3	251.202	-1.223	1	0	in-vitro	CAAFHL
CO[C@H]1O[C@H](/C=C/P(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O	ZINC000096901791	185127902	/nfs/dbraw/zinc/12/79/02/185127902.db2.gz	HWQDOFBRTDWMAY-SUHLORJESA-N	-2	3	270.174	-1.868	1	0		CAAFHL
O=C([O-])C1=C[C@@H](O)CN(Cc2cc(=O)[n-]c(=O)[nH]2)C1	ZINC000096910953	185129577	/nfs/dbraw/zinc/12/95/77/185129577.db2.gz	WVINSJHLDGHQDI-MRVPVSSYSA-N	-2	3	267.241	-1.337	1	0		CAAFHL
Cc1cn([C@H]2CO[C@H](CP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000006521275	170209540	/nfs/dbraw/zinc/20/95/40/170209540.db2.gz	XEACDODEJOMQKP-RQJHMYQMSA-N	-2	3	292.184	-1.106	1	0		CAAFHL
Cc1cn([C@H]2CO[C@@H](CP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000006521278	170209563	/nfs/dbraw/zinc/20/95/63/170209563.db2.gz	XEACDODEJOMQKP-RNFRBKRXSA-N	-2	3	292.184	-1.106	1	0		CAAFHL
N[C@@]1(C(=O)[O-])C[C@@H](C(=O)[O-])N(C(=O)/C=C/C(=O)[O-])C1	ZINC000035823335	172423053	/nfs/dbraw/zinc/42/30/53/172423053.db2.gz	ZALHFQNLXQORTH-FGLATXDZSA-N	-3	3	272.213	-1.905	1	0	in-vitro	CAAFHL
[NH3+][C@@H](CCSCC(=O)NCP(=O)([O-])[O-])C(=O)[O-]	ZINC000038219453	174137307	/nfs/dbraw/zinc/13/73/07/174137307.db2.gz	INEGLOJEHZUKTD-YFKPBYRVSA-N	-2	3	286.246	-1.227	1	0		CAAFHL
[NH3+][C@H](CCSCC(=O)NCP(=O)([O-])[O-])C(=O)[O-]	ZINC000038219454	174137587	/nfs/dbraw/zinc/13/75/87/174137587.db2.gz	INEGLOJEHZUKTD-RXMQYKEDSA-N	-2	3	286.246	-1.227	1	0		CAAFHL
NC1=NC(=O)N(C[C@@H](CO)CCP(=O)([O-])[O-])CN1	ZINC000040753509	174396483	/nfs/dbraw/zinc/39/64/83/174396483.db2.gz	PZJAMWBYEASABJ-LURJTMIESA-N	-2	3	280.221	-1.540	1	0		CAAFHL
O=c1ccn(CCO[C@@H](CO)CP(=O)([O-])[O-])c(=O)[nH]1	ZINC000072175988	176334076	/nfs/dbraw/zinc/33/40/76/176334076.db2.gz	LTTSDQCTLIMWEL-ZETCQYMHSA-N	-2	3	294.200	-1.908	1	0		CAAFHL
C[C@H](COC1=C[C@H](N)N(O)C(=N)N1)OCP(=O)([O-])[O-]	ZINC000049554553	524575065	/nfs/dbraw/zinc/57/50/65/524575065.db2.gz	WOSDGDXJFVUXIQ-PHDIDXHHSA-N	-2	3	296.220	-1.311	1	0		CAAFHL
C[C@H](O)[C@@H](O)c1nc2c(nc(N)[n-]c2=O)[n-]c1=O	ZINC000014515274	560222241	/nfs/dbraw/zinc/22/22/41/560222241.db2.gz	IZMMJLZUJAZKES-JLAZNSOCSA-N	-2	3	253.218	-1.997	1	0	biogenic,in-vitro	CAAFHL
NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000013549694	571703672	/nfs/dbraw/zinc/70/36/72/571703672.db2.gz	SSHIXEILTLPAQT-WHFBIAKZSA-N	-2	3	261.234	-2.377	1	0	endogenous,in-man	CAAFHL
N[C@@H](CC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000032839141	571744869	/nfs/dbraw/zinc/74/48/69/571744869.db2.gz	DBMVITQDGVMXEY-CRCLSJGQSA-N	-3	3	262.218	-1.777	1	0	endogenous,in-man	CAAFHL
NC(=O)CC[C@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100386405	574417570	/nfs/dbraw/zinc/41/75/70/574417570.db2.gz	YVFIIBABMSJJJY-BYPYZUCNSA-N	-2	3	261.234	-1.545	1	0	endogenous,in-vitro	CAAFHL
NC(=O)CC(NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000100386540	574417610	/nfs/dbraw/zinc/41/76/10/574417610.db2.gz	ZXSVBYWDDNYOOR-BYPYZUCNSA-N	-2	3	261.234	-1.545	1	0	endogenous,in-vitro	CAAFHL
O=P([O-])([O-])C(O)(Cc1c[nH]cn1)P(=O)([O-])[O-]	ZINC000003775244	581102251	/nfs/dbraw/zinc/10/22/51/581102251.db2.gz	QJYHEVLLGQDDSN-UHFFFAOYSA-N	-4	3	272.090	-1.046	1	0		CAAFHL
O=P([O-])([O-])C(O)(Cc1cnc[nH]1)P(=O)([O-])[O-]	ZINC000003775244	581102252	/nfs/dbraw/zinc/10/22/52/581102252.db2.gz	QJYHEVLLGQDDSN-UHFFFAOYSA-N	-4	3	272.090	-1.046	1	0		CAAFHL
O=C([O-])C[C@@]12O[C@H]3C=CCN[C@H]3[C@@H]1C(=O)N[C@@H]2C(=O)[O-]	ZINC000095581864	185011280	/nfs/dbraw/zinc/01/12/80/185011280.db2.gz	RVLCVCHOUKAPIG-YHZLNDEXSA-N	-2	3	282.252	-1.674	1	0		CAAFHL
O=P([O-])([O-])C(Cn1ccnc1)P(=O)([O-])[O-]	ZINC000095586154	185012097	/nfs/dbraw/zinc/01/20/97/185012097.db2.gz	URBRKJQDZXITHV-UHFFFAOYSA-O	-4	3	257.099	-1.016	1	0		CAAFHL
O=C([O-])C1=C[C@H](O)CN(Cc2cc(=O)[n-]c(=O)[nH]2)C1	ZINC000096910954	185129544	/nfs/dbraw/zinc/12/95/44/185129544.db2.gz	WVINSJHLDGHQDI-QMMMGPOBSA-N	-2	3	267.241	-1.337	1	0		CAAFHL
Cn1cc[n+](CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-])c1	ZINC000038682975	174152146	/nfs/dbraw/zinc/15/21/46/174152146.db2.gz	KDSMLBFWYPXGMX-UHFFFAOYSA-O	-3	3	287.125	-1.686	1	0		CAAFHL
O=C([O-])C[C@H](NC(=O)OCP(=O)([O-])[O-])C(=O)[O-]	ZINC000045352644	175361643	/nfs/dbraw/zinc/36/16/43/175361643.db2.gz	AINHJPYNUAGCNL-VKHMYHEASA-N	-4	3	271.118	-1.224	1	0		CAAFHL
O=c1ccn(CCO[C@H](CO)CP(=O)([O-])[O-])c(=O)[nH]1	ZINC000072175989	176333992	/nfs/dbraw/zinc/33/39/92/176333992.db2.gz	LTTSDQCTLIMWEL-SSDOTTSWSA-N	-2	3	294.200	-1.908	1	0		CAAFHL
C[C@H](COC1=C[C@@H](N)N(O)C(=N)N1)OCP(=O)([O-])[O-]	ZINC000049554557	524576349	/nfs/dbraw/zinc/57/63/49/524576349.db2.gz	WOSDGDXJFVUXIQ-RITPCOANSA-N	-2	3	296.220	-1.311	1	0		CAAFHL
NCC(=O)N[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000003869332	560190510	/nfs/dbraw/zinc/19/05/10/560190510.db2.gz	OBQMLSFOUZUIOB-YIQPVQCUSA-N	-2	3	286.177	-3.383	1	0	in-vitro	CAAFHL
NCC(=O)N[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003869334	560190538	/nfs/dbraw/zinc/19/05/38/560190538.db2.gz	OBQMLSFOUZUIOB-HTPUFBNKSA-N	-2	3	286.177	-3.383	1	0	in-vitro	CAAFHL
N[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003870804	560190844	/nfs/dbraw/zinc/19/08/44/560190844.db2.gz	LBNVXZROMBUNNQ-KVTDHHQDSA-N	-2	3	261.167	-3.502	1	0	in-vitro,metabolite	CAAFHL
N[C@@H](CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000032839138	571744882	/nfs/dbraw/zinc/74/48/82/571744882.db2.gz	DBMVITQDGVMXEY-WHFBIAKZSA-N	-3	3	262.218	-1.777	1	0	endogenous,in-man	CAAFHL
NC(=O)CC[C@@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027558	571768487	/nfs/dbraw/zinc/76/84/87/571768487.db2.gz	SSHIXEILTLPAQT-UHNVWZDZSA-N	-2	3	261.234	-2.377	1	0	endogenous,in-man	CAAFHL
NC(=O)CC[C@H](NC(=O)C[C@H](N)C(=O)[O-])C(=O)[O-]	ZINC000013545072	574413340	/nfs/dbraw/zinc/41/33/40/574413340.db2.gz	YQFIYCPZHRSJBD-WHFBIAKZSA-N	-2	3	261.234	-2.377	1	0	endogenous,in-vitro	CAAFHL
NC(=O)CC[C@H](N)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486724	574415826	/nfs/dbraw/zinc/41/58/26/574415826.db2.gz	SSKZIGLGDMHKHX-YFKPBYRVSA-N	-2	3	275.261	-1.155	1	0	endogenous,in-vitro	CAAFHL
NC(=O)CCC(NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000100386559	574417590	/nfs/dbraw/zinc/41/75/90/574417590.db2.gz	KJGZIFKYOUUFSU-YFKPBYRVSA-N	-2	3	275.261	-1.155	1	0	endogenous,in-vitro	CAAFHL
NC(=O)CC(NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000100386536	574417594	/nfs/dbraw/zinc/41/75/94/574417594.db2.gz	ZXSVBYWDDNYOOR-SCSAIBSYSA-N	-2	3	261.234	-1.545	1	0	endogenous,in-vitro	CAAFHL
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]	ZINC000013529694	581102219	/nfs/dbraw/zinc/10/22/19/581102219.db2.gz	OVARJRDCUIDTGY-UHFFFAOYSA-O	-4	3	273.098	-1.696	1	0		CAAFHL
O=C([O-])C[C@@H](OC(=O)CP(=O)([O-])[O-])C(=O)[O-]	ZINC000005502242	170104945	/nfs/dbraw/zinc/10/49/45/170104945.db2.gz	LXIPYIKQGZJJIL-GSVOUGTGSA-N	-4	3	256.103	-1.365	1	0		CAAFHL
Cc1[n-]n(-c2ncc(C(=O)[O-])c(=O)[n-]2)c(=O)c1CCO	ZINC000005503725	170105331	/nfs/dbraw/zinc/10/53/31/170105331.db2.gz	YQXWPQBDEPAWFL-UHFFFAOYSA-N	-3	3	280.240	-1.210	1	0		CAAFHL
O=C([O-])[C@@H]([C@H](C(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000006006521	170167780	/nfs/dbraw/zinc/16/77/80/170167780.db2.gz	SQCGCSDAPBUORZ-JCYAYHJZSA-N	-6	3	278.046	-1.752	1	0		CAAFHL
N[C@@H](CCS(=O)(=O)CCC(=O)NCC(=O)[O-])C(=O)[O-]	ZINC000027089796	171507076	/nfs/dbraw/zinc/50/70/76/171507076.db2.gz	UCXHCQWQZNZKQL-LURJTMIESA-N	-2	3	296.301	-2.206	1	0		CAAFHL
N[C@@]1(C(=O)N[C@@H](CO)C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21	ZINC000028469061	171559700	/nfs/dbraw/zinc/55/97/00/171559700.db2.gz	UGVWAHAVAFASJX-QIMCWZKGSA-N	-2	3	272.257	-2.014	1	0		CAAFHL
Cn1cc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1	ZINC000038815858	174156460	/nfs/dbraw/zinc/15/64/60/174156460.db2.gz	NXRHFOZZMMRPLL-UHFFFAOYSA-O	-3	3	271.126	-1.006	1	0		CAAFHL
O=C([O-])C[C@H](NC(=O)NCP(=O)([O-])[O-])C(=O)[O-]	ZINC000045375158	175365238	/nfs/dbraw/zinc/36/52/38/175365238.db2.gz	XKICVVMELPMBHX-VKHMYHEASA-N	-4	3	270.134	-1.651	1	0		CAAFHL
CS(=O)(=O)[N-]n1c(=O)[nH]c2cc(C(=O)[O-])ccc2c1=O	ZINC000071340677	176130158	/nfs/dbraw/zinc/13/01/58/176130158.db2.gz	QSSKAPDQJSRLNH-UHFFFAOYSA-N	-2	3	299.264	-1.109	1	0		CAAFHL
N[C@@H](CO)[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003870801	560190872	/nfs/dbraw/zinc/19/08/72/560190872.db2.gz	LBNVXZROMBUNNQ-BGPJRJDNSA-N	-2	3	261.167	-3.502	1	0	in-vitro,metabolite	CAAFHL
N[C@H](CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000032839139	571744693	/nfs/dbraw/zinc/74/46/93/571744693.db2.gz	DBMVITQDGVMXEY-UHNVWZDZSA-N	-3	3	262.218	-1.777	1	0	endogenous,in-man	CAAFHL
NC(=O)CC[C@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050026919	571765676	/nfs/dbraw/zinc/76/56/76/571765676.db2.gz	SSHIXEILTLPAQT-CRCLSJGQSA-N	-2	3	261.234	-2.377	1	0	endogenous,in-man	CAAFHL
NC(=O)CC[C@H](NC(=O)C[C@@H](N)C(=O)[O-])C(=O)[O-]	ZINC000050027248	574414946	/nfs/dbraw/zinc/41/49/46/574414946.db2.gz	YQFIYCPZHRSJBD-UHNVWZDZSA-N	-2	3	261.234	-2.377	1	0	endogenous,in-vitro	CAAFHL
NC(=O)CC[C@@H](NC(=O)C[C@@H](N)C(=O)[O-])C(=O)[O-]	ZINC000050027297	574414966	/nfs/dbraw/zinc/41/49/66/574414966.db2.gz	YQFIYCPZHRSJBD-RFZPGFLSSA-N	-2	3	261.234	-2.377	1	0	endogenous,in-vitro	CAAFHL
NC(=O)CC[C@@H](N)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486722	574415848	/nfs/dbraw/zinc/41/58/48/574415848.db2.gz	SSKZIGLGDMHKHX-RXMQYKEDSA-N	-2	3	275.261	-1.155	1	0	endogenous,in-vitro	CAAFHL
NC(=O)CCC(NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000100386556	574417598	/nfs/dbraw/zinc/41/75/98/574417598.db2.gz	KJGZIFKYOUUFSU-RXMQYKEDSA-N	-2	3	275.261	-1.155	1	0	endogenous,in-vitro	CAAFHL
Nc1ccn([C@H]2CO[C@H](CP(=O)([O-])[O-])O2)c(=O)n1	ZINC000006524869	170209731	/nfs/dbraw/zinc/20/97/31/170209731.db2.gz	UMPPJLRQSJWELG-RQJHMYQMSA-N	-2	3	277.173	-1.125	1	0		CAAFHL
Nc1ccn([C@H]2CO[C@@H](CP(=O)([O-])[O-])O2)c(=O)n1	ZINC000006524870	170209787	/nfs/dbraw/zinc/20/97/87/170209787.db2.gz	UMPPJLRQSJWELG-RNFRBKRXSA-N	-2	3	277.173	-1.125	1	0		CAAFHL
N[C@H](Cn1ccc(=O)n(CC(=O)[O-])c1=O)C(=O)[O-]	ZINC000013677274	170576729	/nfs/dbraw/zinc/57/67/29/170576729.db2.gz	RZATURTZNFWBEY-RXMQYKEDSA-N	-2	3	257.202	-2.494	1	0		CAAFHL
NC(=O)CCC(NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000069486509	574415698	/nfs/dbraw/zinc/41/56/98/574415698.db2.gz	URHSSHAXXAVPPY-SCSAIBSYSA-N	-2	3	261.234	-1.545	1	0	endogenous,in-vitro	CAAFHL
N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@H]1OP(=O)([O-])[O-]	ZINC000003869947	560190572	/nfs/dbraw/zinc/19/05/72/560190572.db2.gz	YMJBYRVFGYXULK-YJRYQGEOSA-N	-2	3	259.151	-3.138	1	0	in-vitro,metabolite	CAAFHL
NC1[C@@H](O)[C@H](O)C(OP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000004095615	560193467	/nfs/dbraw/zinc/19/34/67/560193467.db2.gz	AYESCHMRXGYEFV-UYSNGIAKSA-N	-2	3	259.151	-3.751	1	0	in-vitro	CAAFHL
N[C@H](CC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000032839143	571744705	/nfs/dbraw/zinc/74/47/05/571744705.db2.gz	DBMVITQDGVMXEY-RFZPGFLSSA-N	-3	3	262.218	-1.777	1	0	endogenous,in-man	CAAFHL
NC(=O)CC[C@@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027590	571768457	/nfs/dbraw/zinc/76/84/57/571768457.db2.gz	SSHIXEILTLPAQT-RFZPGFLSSA-N	-2	3	261.234	-2.377	1	0	endogenous,in-man	CAAFHL
NC(=O)CC[C@@H](NC(=O)C[C@H](N)C(=O)[O-])C(=O)[O-]	ZINC000050026841	574414869	/nfs/dbraw/zinc/41/48/69/574414869.db2.gz	YQFIYCPZHRSJBD-CRCLSJGQSA-N	-2	3	261.234	-2.377	1	0	endogenous,in-vitro	CAAFHL
NC(=O)CCC(NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000069486512	574415719	/nfs/dbraw/zinc/41/57/19/574415719.db2.gz	URHSSHAXXAVPPY-BYPYZUCNSA-N	-2	3	261.234	-1.545	1	0	endogenous,in-vitro	CAAFHL
NC(=O)CC[C@@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100386401	574417560	/nfs/dbraw/zinc/41/75/60/574417560.db2.gz	YVFIIBABMSJJJY-SCSAIBSYSA-N	-2	3	261.234	-1.545	1	0	endogenous,in-vitro	CAAFHL