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[C@H](NS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000118879530	186787935	/nfs/dbraw/zinc/78/79/35/186787935.db2.gz	KZWHEHSUEBTKJM-BXKVDMCESA-N	-1	0	259.236	-3.979	50	30		CAEARM
NOc1[nH]c(=O)[nH]c(=O)c1N=C1C(=O)[N-]C(=O)NC1=O	ZINC000038322162	372779955	/nfs/dbraw/zinc/77/99/55/372779955.db2.gz	HZRQHQKDQSVFMQ-UHFFFAOYSA-N	-1	0	282.172	-1.993	50	30		CAEARM
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000019850142	372797374	/nfs/dbraw/zinc/79/73/74/372797374.db2.gz	VFRROHXSMXFLSN-SLPGGIOYSA-N	-1	0	260.135	-3.262	50	30	in-vitro,metabolite	CAEARM
Nc1nonc1C(=N[O-])N1CCN(CCO)CC1	ZINC000252643322	373953727	/nfs/dbraw/zinc/95/37/27/373953727.db2.gz	ZUFPEKRAPJJQJR-UHFFFAOYSA-N	-1	0	256.266	-1.603	50	30		CAEARM
C[C@@H](O[C@H]([C@@H](N)C=O)[C@H](O)[C@H](O)CO)C(=O)[O-]	ZINC000002558649	296208388	/nfs/dbraw/zinc/20/83/88/296208388.db2.gz	ZZHZYDXMAKUKNS-OZRXBMAMSA-N	-1	0	251.235	-2.915	50	30	in-vitro	CAEARM
NC(=O)C(=NNc1ccc(O)c(C(=O)[O-])c1)C(N)=O	ZINC000004477571	169970941	/nfs/dbraw/zinc/97/09/41/169970941.db2.gz	FGBOQCSMRHGSTC-UHFFFAOYSA-N	-1	0	266.213	-1.171	50	30		CAEARM
O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO	ZINC000100657476	304724181	/nfs/dbraw/zinc/72/41/81/304724181.db2.gz	KZWHEHSUEBTKJM-BGPJRJDNSA-N	-1	0	259.236	-3.979	50	30		CAEARM
C=CCNC(=O)CN1CCN(CC(=O)[O-])C(=O)[C@@H]1C	ZINC001529159935	894343859	/nfs/dbraw/zinc/34/38/59/894343859.db2.gz	UWCBEEMPWJGPBG-VIFPVBQESA-N	-1	0	269.301	-1.094	50	30		CAEARM
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	ZINC000104861723	186028896	/nfs/dbraw/zinc/02/88/96/186028896.db2.gz	VFRROHXSMXFLSN-VANKVMQKSA-N	-1	0	260.135	-3.262	50	30		CAEARM
O=C[C@H](O)[C@@H](O)[C@@H](OS(=O)(=O)[O-])[C@H](O)CO	ZINC000002573783	372764334	/nfs/dbraw/zinc/76/43/34/372764334.db2.gz	ACRPXCXKILJIJN-KCDKBNATSA-N	-1	0	260.220	-3.552	50	30		CAEARM
Nc1nonc1/C(=N/[O-])N1CCN(CCO)CC1	ZINC000013131038	372801988	/nfs/dbraw/zinc/80/19/88/372801988.db2.gz	ZUFPEKRAPJJQJR-LUAWRHEFSA-N	-1	0	256.266	-1.603	50	30		CAEARM
COC(=O)C=C(NNc1nc(=O)c(C)n[n-]1)C(=O)OC	ZINC000035681985	373651299	/nfs/dbraw/zinc/65/12/99/373651299.db2.gz	JOGCCRZOXWQESO-MLPAPPSSSA-N	-1	0	283.244	-1.023	50	30		CAEARM
N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)COS(=O)(=O)[O-]	ZINC000255983829	262742358	/nfs/dbraw/zinc/74/23/58/262742358.db2.gz	KRCSEEITTBNSQS-DPYQTVNSSA-N	-1	0	259.236	-3.585	50	30		CAEARM
N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)COS(=O)(=O)[O-]	ZINC000215934740	303479060	/nfs/dbraw/zinc/47/90/60/303479060.db2.gz	KRCSEEITTBNSQS-VANKVMQKSA-N	-1	0	259.236	-3.585	50	30		CAEARM
C=CCNC(=S)NC=C1C(=O)[N-]C(=O)NC1=O	ZINC000013545694	582273645	/nfs/dbraw/zinc/27/36/45/582273645.db2.gz	NYMBNSWXYHDBHB-UHFFFAOYSA-N	-1	0	254.271	-1.114	50	30		CAEARM
N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)COS(=O)(=O)[O-]	ZINC000255983830	409412555	/nfs/dbraw/zinc/41/25/55/409412555.db2.gz	KRCSEEITTBNSQS-ZXXMMSQZSA-N	-1	0	259.236	-3.585	50	30		CAEARM
CCOC(=O)c1nc[nH]c1N=Nc1c([O-])[nH]c(=O)[nH]c1=O	ZINC000008385555	170334636	/nfs/dbraw/zinc/33/46/36/170334636.db2.gz	ZFAGZDBXRHLNAP-UHFFFAOYSA-N	-1	0	294.227	-1.280	50	30		CAEARM
NC(=O)c1[nH]cnc1N=Nc1c([O-])[nH]c(=O)[nH]c1=O	ZINC000008694885	170346057	/nfs/dbraw/zinc/34/60/57/170346057.db2.gz	YZTNQULTOGHDTP-UHFFFAOYSA-N	-1	0	265.189	-1.517	50	30		CAEARM
CNC(=O)c1[nH]cnc1N=Nc1c([O-])[nH]c(=O)[nH]c1=O	ZINC000008694877	170346093	/nfs/dbraw/zinc/34/60/93/170346093.db2.gz	MLTFDZKQXZUGLL-UHFFFAOYSA-N	-1	0	279.216	-1.257	50	30		CAEARM
NC(=NN/C(=N\[O-])c1nonc1N)c1nonc1N	ZINC000009144826	170364743	/nfs/dbraw/zinc/36/47/43/170364743.db2.gz	IPASHKJOAXXANT-UHFFFAOYSA-N	-1	0	268.197	-2.337	50	30		CAEARM
NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]	ZINC000009302239	303303259	/nfs/dbraw/zinc/30/32/59/303303259.db2.gz	NDCUAPJVLWFHHB-UHNVWZDZSA-N	-1	0	265.247	-1.525	50	30	fda	CAEARM
C=CCNC(=O)CN1CCN(CC(=O)[O-])C(=O)[C@H]1C	ZINC001529159929	894341723	/nfs/dbraw/zinc/34/17/23/894341723.db2.gz	UWCBEEMPWJGPBG-SECBINFHSA-N	-1	0	269.301	-1.094	50	30		CAEARM
O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000118879527	230394296	/nfs/dbraw/zinc/39/42/96/230394296.db2.gz	KZWHEHSUEBTKJM-OMMKOOBNSA-N	-1	0	259.236	-3.979	50	30		CAEARM
O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000118879529	230394429	/nfs/dbraw/zinc/39/44/29/230394429.db2.gz	KZWHEHSUEBTKJM-FSIIMWSLSA-N	-1	0	259.236	-3.979	50	30		CAEARM
CC(=O)N[C@@H](C=O)[C@@H](O[C@H](C)C(=O)[O-])[C@H](O)[C@H](O)CO	ZINC000002559333	372761890	/nfs/dbraw/zinc/76/18/90/372761890.db2.gz	SOARVSUSWULNDI-TVVSKHENSA-N	-1	0	293.272	-2.738	50	30	in-vitro	CAEARM
O=C[C@H](NS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000003644513	372766349	/nfs/dbraw/zinc/76/63/49/372766349.db2.gz	KZWHEHSUEBTKJM-SLPGGIOYSA-N	-1	0	259.236	-3.979	50	30		CAEARM
N=c1cc(N2CCCCC2)nc(N)n1OS(=O)(=O)[O-]	ZINC000005425294	372774233	/nfs/dbraw/zinc/77/42/33/372774233.db2.gz	OEOLOEUAGSPDLT-UHFFFAOYSA-O	-1	0	290.325	-1.765	50	30		CAEARM
NC(=S)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]	ZINC000013787582	372849839	/nfs/dbraw/zinc/84/98/39/372849839.db2.gz	FYVFRAZBUUUFJP-XRRUOEBVSA-N	-1	0	267.263	-3.666	50	30		CAEARM
CN1N=C(N)C(=N[N-]c2nc[nH]c2[N+](=O)[O-])C1=O	ZINC000252623279	373915794	/nfs/dbraw/zinc/91/57/94/373915794.db2.gz	ONXIYSOOPZNPPZ-UHFFFAOYSA-N	-1	0	252.194	-1.170	50	30		CAEARM
NC(=S)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)[O-]	ZINC000245380658	374181908	/nfs/dbraw/zinc/18/19/08/374181908.db2.gz	FYVFRAZBUUUFJP-ADJHQBQESA-N	-1	0	267.263	-3.666	50	30		CAEARM
NC(=S)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)[O-]	ZINC000245380659	374182026	/nfs/dbraw/zinc/18/20/26/374182026.db2.gz	FYVFRAZBUUUFJP-KVZPCAQWSA-N	-1	0	267.263	-3.666	50	30		CAEARM
CN(C)N=Cc1ccc(C2(O)C(=O)[N-]C(=O)NC2=O)o1	ZINC000004268733	374147250	/nfs/dbraw/zinc/14/72/50/374147250.db2.gz	NLFVWAWHTAOTST-LFYBBSHMSA-N	-1	0	280.240	-1.271	50	30		CAEARM
CCCCS(=O)(=O)N=C1NCN(CC(=O)[O-])CN1	ZINC000002482317	169794389	/nfs/dbraw/zinc/79/43/89/169794389.db2.gz	QGGYTOZYRVUDMG-UHFFFAOYSA-N	-1	0	278.334	-1.033	50	30		CAEARM
CCOC(=O)c1[nH]cnc1[N-]N=C(C(N)=O)C(N)=O	ZINC000004817930	170022846	/nfs/dbraw/zinc/02/28/46/170022846.db2.gz	HGEIIQAYHABPTL-UHFFFAOYSA-N	-1	0	268.233	-1.675	50	30		CAEARM
NC(=S)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)[O-]	ZINC000005296449	170084291	/nfs/dbraw/zinc/08/42/91/170084291.db2.gz	FYVFRAZBUUUFJP-JFHBFUHZSA-N	-1	0	267.263	-3.666	50	30		CAEARM
CN1N=C(N)C(=N[N-]c2nc[nH]c2[N+](=O)[O-])C1=O	ZINC000008694804	170346050	/nfs/dbraw/zinc/34/60/50/170346050.db2.gz	ONXIYSOOPZNPPZ-QDEBKDIKSA-N	-1	0	252.194	-1.170	50	30		CAEARM
Cn1c2[nH]c([N-]N=C(C#N)C(N)=O)nc2c(=O)n(C)c1=O	ZINC000013764847	302903364	/nfs/dbraw/zinc/90/33/64/302903364.db2.gz	XXVQQGHMBSSQFL-TVPGTPATSA-N	-1	0	290.243	-2.263	50	30		CAEARM
CC(=O)N[C@H](C=O)[C@H](O[C@@H](C)C(=O)[O-])[C@@H](O)[C@@H](O)CO	ZINC000227065592	534614772	/nfs/dbraw/zinc/61/47/72/534614772.db2.gz	SOARVSUSWULNDI-QKSIQQTISA-N	-1	0	293.272	-2.738	50	30		CAEARM
CCCCNC(=S)NN=C1C(=O)[N-]C(=O)NC1=O	ZINC000670420787	545573604	/nfs/dbraw/zinc/57/36/04/545573604.db2.gz	XERJBCKJJPPJTI-UHFFFAOYSA-N	-1	0	271.302	-1.027	50	30		CAEARM
CCN(CC)C(=S)NN=C1C(=O)[N-]C(=O)NC1=O	ZINC000670421064	545573668	/nfs/dbraw/zinc/57/36/68/545573668.db2.gz	YPXHSNQGERXRKZ-UHFFFAOYSA-N	-1	0	271.302	-1.075	50	30		CAEARM
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)[O-])C(=O)[O-]	ZINC000003870040	574412076	/nfs/dbraw/zinc/41/20/76/574412076.db2.gz	RITKHVBHSGLULN-WHFBIAKZSA-N	-1	0	250.276	-1.322	50	30	endogenous,in-man	CAEARM