smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1ncccc1S(=O)(=O)[N-][C@H]1CCOC[C@H]1O	ZINC000599492736	355494255	/nfs/dbraw/zinc/49/42/55/355494255.db2.gz	CZROQEGUSXXWCD-WCBMZHEXSA-N	-1	3	283.309	-0.619	10	30		CBEEHM
CCOC(=O)N1CC[C@H](C(=O)N[O-])C2(C1)OCCO2	ZINC000038637410	174150916	/nfs/dbraw/zinc/15/09/16/174150916.db2.gz	JHTKPBKBAXEUPX-MRVPVSSYSA-N	-1	3	274.273	-0.287	10	30		CBEEHM
CS(=O)(=O)c1cnn(-c2nccnc2C(N)=N[O-])c1	ZINC000725251636	545083303	/nfs/dbraw/zinc/08/33/03/545083303.db2.gz	LHOWMJOIHMXMIH-UHFFFAOYSA-N	-1	3	282.285	-0.840	10	30		CBEEHM
N#Cc1ncccc1S(=O)(=O)[N-][C@@H]1CCOC[C@H]1O	ZINC000599492734	355494232	/nfs/dbraw/zinc/49/42/32/355494232.db2.gz	CZROQEGUSXXWCD-PSASIEDQSA-N	-1	3	283.309	-0.619	10	30		CBEEHM
CN1C[C@@H](C[N-]S(=O)(=O)c2cccnc2C#N)CC1=O	ZINC000617478990	356138304	/nfs/dbraw/zinc/13/83/04/356138304.db2.gz	LBDHUJPMAUYWQZ-SECBINFHSA-N	-1	3	294.336	-0.290	10	30		CBEEHM
C[C@](C#N)(NC(=O)CSC[C@@H](N)C(=O)[O-])C1CC1	ZINC000035082995	171968592	/nfs/dbraw/zinc/96/85/92/171968592.db2.gz	XHMOVYKSRFOXHB-LDYMZIIASA-N	-1	3	271.342	-0.060	10	30		CBEEHM
C[C@H]1NC(=O)CC[C@@H]1[N-]S(=O)(=O)c1cccnc1C#N	ZINC000282437917	352606109	/nfs/dbraw/zinc/60/61/09/352606109.db2.gz	GMJBWBLKPLSXHJ-BDAKNGLRSA-N	-1	3	294.336	-0.101	10	30		CBEEHM
N#CCCN(CCC#N)C(=O)CNCCC(=O)[O-]	ZINC000035386247	172167847	/nfs/dbraw/zinc/16/78/47/172167847.db2.gz	RIALLNOHQYMFNR-UHFFFAOYSA-N	-1	3	252.274	-0.293	10	30		CBEEHM
O=c1[n-]c(=O)c(C=NN=Cc2c[nH]c(=O)[nH]c2=O)c[nH]1	ZINC000584658939	355034715	/nfs/dbraw/zinc/03/47/15/355034715.db2.gz	PIKJHORFORIGLE-NPJRDEIVSA-N	-1	3	276.212	-0.458	10	30		CBEEHM
N#Cc1ncccc1S(=O)(=O)[N-]CCn1cncn1	ZINC000362974381	373468909	/nfs/dbraw/zinc/46/89/09/373468909.db2.gz	AELSMLHIMLISDX-UHFFFAOYSA-N	-1	3	278.297	-0.477	10	30		CBEEHM
Cc1cc(C#N)nc(NCc2nc(CN)cc(=O)[n-]2)n1	ZINC000596032814	420487458	/nfs/dbraw/zinc/48/74/58/420487458.db2.gz	OVMPLKIWCCBFII-UHFFFAOYSA-N	-1	3	271.284	0.223	10	30		CBEEHM
CSCC[C@@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000050027068	571766294	/nfs/dbraw/zinc/76/62/94/571766294.db2.gz	OOULJWDSSVOMHX-NTSWFWBYSA-N	-1	3	252.361	-0.434	10	30	endogenous,in-man	CBEEHM
N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000005138940	571687739	/nfs/dbraw/zinc/68/77/39/571687739.db2.gz	DSTWKJOBKSMVCV-UWVGGRQHSA-N	-1	3	284.337	-0.239	10	30	endogenous,in-man	CBEEHM
O=C(NC1=CC(=O)[C@@H]2O[C@@H]2C1=O)c1ccc([O-])cc1	ZINC000039074155	174162644	/nfs/dbraw/zinc/16/26/44/174162644.db2.gz	GXZWBXVPSWOXQN-NWDGAFQWSA-N	-1	3	259.217	-0.075	10	30		CBEEHM
CC1(C)CC(=O)C(=NNc2c[nH]c(=O)[n-]c2=O)C(=O)C1	ZINC000015921951	278183937	/nfs/dbraw/zinc/18/39/37/278183937.db2.gz	WUWBKBYOWJDAHU-UHFFFAOYSA-N	-1	3	278.268	-0.211	10	30		CBEEHM
C[C@@H]1NC(=O)CC[C@H]1[N-]S(=O)(=O)c1cccnc1C#N	ZINC000282437920	297528091	/nfs/dbraw/zinc/52/80/91/297528091.db2.gz	GMJBWBLKPLSXHJ-DTWKUNHWSA-N	-1	3	294.336	-0.101	10	30		CBEEHM
C=CCNC(=O)[C@@H](C)N1CCCN(CC(=O)[O-])CC1	ZINC000061146259	518911719	/nfs/dbraw/zinc/91/17/19/518911719.db2.gz	GVSQMIIUILQQBW-LLVKDONJSA-N	-1	3	269.345	-0.231	10	30		CBEEHM
CSCC[C@@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000050027538	571768264	/nfs/dbraw/zinc/76/82/64/571768264.db2.gz	OOULJWDSSVOMHX-PHDIDXHHSA-N	-1	3	252.361	-0.434	10	30	endogenous,in-man	CBEEHM
O=C(CS(=O)(=O)NCCc1ccccn1)N[O-]	ZINC000090741801	180035862	/nfs/dbraw/zinc/03/58/62/180035862.db2.gz	WZQRWXSKNOLDEN-UHFFFAOYSA-N	-1	3	259.287	-0.951	10	30		CBEEHM
O=C(C#Cc1ccccc1)N1CC[C@]2(C1)NC(=O)[N-]C2=O	ZINC000093295265	351760087	/nfs/dbraw/zinc/76/00/87/351760087.db2.gz	MZALMRKVHJYJRJ-OAHLLOKOSA-N	-1	3	283.287	-0.151	10	30		CBEEHM
CSCC[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000038387162	571754159	/nfs/dbraw/zinc/75/41/59/571754159.db2.gz	OOULJWDSSVOMHX-WDSKDSINSA-N	-1	3	252.361	-0.434	10	30	endogenous,in-man	CBEEHM
CSCC[C@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000050027501	571767326	/nfs/dbraw/zinc/76/73/26/571767326.db2.gz	OOULJWDSSVOMHX-RITPCOANSA-N	-1	3	252.361	-0.434	10	30	endogenous,in-man	CBEEHM
N#Cc1ncccc1S(=O)(=O)[N-][C@@H]1CCNC1=O	ZINC000594788760	355261853	/nfs/dbraw/zinc/26/18/53/355261853.db2.gz	AAUZCJQEVZXUCA-SSDOTTSWSA-N	-1	3	266.282	-0.880	10	30		CBEEHM
COc1ccc(CCS(=O)(=O)NCC(=O)N[O-])cc1	ZINC000095921326	185031458	/nfs/dbraw/zinc/03/14/58/185031458.db2.gz	LMKSZZKXCRCXFM-UHFFFAOYSA-N	-1	3	288.325	-0.338	10	30	in-vitro	CBEEHM
O=C(NC1=CC(=O)[C@H]2O[C@H]2C1=O)c1ccc([O-])cc1	ZINC000100225888	351780794	/nfs/dbraw/zinc/78/07/94/351780794.db2.gz	GXZWBXVPSWOXQN-NEPJUHHUSA-N	-1	3	259.217	-0.075	10	30		CBEEHM
O=C(NC1=CC(=O)[C@H]2O[C@H]2C1=O)c1cccc([O-])c1	ZINC000100225905	351780945	/nfs/dbraw/zinc/78/09/45/351780945.db2.gz	ZUJODUIRJYROGT-NEPJUHHUSA-N	-1	3	259.217	-0.075	10	30		CBEEHM
C[C@H](C[N-]S(=O)(=O)c1cncc(F)c1)/C(N)=N/O	ZINC000054156079	524493331	/nfs/dbraw/zinc/49/33/31/524493331.db2.gz	CWCDBRJONVKBCA-ZCFIWIBFSA-N	-1	3	276.293	-0.119	10	30		CBEEHM
NC(=NP(=O)([O-])[O-])NC(=[NH2+])NCc1ccccc1	ZINC000004214960	351318046	/nfs/dbraw/zinc/31/80/46/351318046.db2.gz	VZIKPPVTSPAWEC-UHFFFAOYSA-N	-1	3	271.217	-0.292	10	30	in-man	CBEEHM
CN1CCO[C@@H](C[N-]S(=O)(=O)c2cccnc2C#N)C1	ZINC000234354511	352281821	/nfs/dbraw/zinc/28/18/21/352281821.db2.gz	SUUISPQYOZWRLK-JTQLQIEISA-N	-1	3	296.352	-0.438	10	30		CBEEHM
C=CCCS(=O)(=O)NCc1nc(CN)cc(=O)[n-]1	ZINC000658408270	420374259	/nfs/dbraw/zinc/37/42/59/420374259.db2.gz	CTPSMEGRRGBHAY-UHFFFAOYSA-N	-1	3	272.330	-0.364	10	30		CBEEHM
C[C@H]1NC(=O)CC[C@H]1[N-]S(=O)(=O)c1cccnc1C#N	ZINC000282437925	352605652	/nfs/dbraw/zinc/60/56/52/352605652.db2.gz	GMJBWBLKPLSXHJ-RKDXNWHRSA-N	-1	3	294.336	-0.101	10	30		CBEEHM
O=C(C#Cc1ccccc1)N1CC[C@@]2(C1)NC(=O)[N-]C2=O	ZINC000093295269	419472403	/nfs/dbraw/zinc/47/24/03/419472403.db2.gz	MZALMRKVHJYJRJ-HNNXBMFYSA-N	-1	3	283.287	-0.151	10	30		CBEEHM
C[C@@H]1NC(=O)CC[C@@H]1[N-]S(=O)(=O)c1cccnc1C#N	ZINC000282437922	352606164	/nfs/dbraw/zinc/60/61/64/352606164.db2.gz	GMJBWBLKPLSXHJ-IUCAKERBSA-N	-1	3	294.336	-0.101	10	30		CBEEHM
N#Cc1ncccc1S(=O)(=O)[N-][C@H]1CCOC[C@@H]1O	ZINC000599492737	355494299	/nfs/dbraw/zinc/49/42/99/355494299.db2.gz	CZROQEGUSXXWCD-WPRPVWTQSA-N	-1	3	283.309	-0.619	10	30		CBEEHM
N#Cc1ncccc1S(=O)(=O)[N-][C@@H]1CCOC[C@@H]1O	ZINC000599492735	355494473	/nfs/dbraw/zinc/49/44/73/355494473.db2.gz	CZROQEGUSXXWCD-SCZZXKLOSA-N	-1	3	283.309	-0.619	10	30		CBEEHM
CN1C[C@H](C[N-]S(=O)(=O)c2cccnc2C#N)CC1=O	ZINC000617478991	356138171	/nfs/dbraw/zinc/13/81/71/356138171.db2.gz	LBDHUJPMAUYWQZ-VIFPVBQESA-N	-1	3	294.336	-0.290	10	30		CBEEHM
O=C(NC1=CC(=O)[C@@H]2O[C@@H]2C1=O)c1cccc([O-])c1	ZINC000039074159	174162527	/nfs/dbraw/zinc/16/25/27/174162527.db2.gz	ZUJODUIRJYROGT-NWDGAFQWSA-N	-1	3	259.217	-0.075	10	30		CBEEHM
CN1CCO[C@H](C[N-]S(=O)(=O)c2cccnc2C#N)C1	ZINC000234325062	352281692	/nfs/dbraw/zinc/28/16/92/352281692.db2.gz	SUUISPQYOZWRLK-SNVBAGLBSA-N	-1	3	296.352	-0.438	10	30		CBEEHM
C=CCNC(=O)NC(=O)CN(CC)CCC(=O)[O-]	ZINC000038024615	174007847	/nfs/dbraw/zinc/00/78/47/174007847.db2.gz	VVWMLUOKVNDNLE-UHFFFAOYSA-N	-1	3	257.290	-0.205	10	30		CBEEHM
CCOC(=O)N1CC[C@@H](C(=O)N[O-])C2(C1)OCCO2	ZINC000038637413	174150534	/nfs/dbraw/zinc/15/05/34/174150534.db2.gz	JHTKPBKBAXEUPX-QMMMGPOBSA-N	-1	3	274.273	-0.287	10	30		CBEEHM
N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCNC2=O)s1	ZINC000594792552	355262661	/nfs/dbraw/zinc/26/26/61/355262661.db2.gz	RSQXGCCXQDEPNA-SSDOTTSWSA-N	-1	3	271.323	-0.213	10	30		CBEEHM
C=CCNC(=O)CN1CCCN(CC(=O)[O-])CC1	ZINC000061146564	518888896	/nfs/dbraw/zinc/88/88/96/518888896.db2.gz	MHGPFDPDFTVJDL-UHFFFAOYSA-N	-1	3	255.318	-0.619	10	30		CBEEHM
CC(C)OC([O-])=NS(=O)(=O)N1CCNCC1	ZINC000095883842	419475210	/nfs/dbraw/zinc/47/52/10/419475210.db2.gz	RBHQFGDRRNNURJ-UHFFFAOYSA-N	-1	3	251.308	-0.525	10	30		CBEEHM
CC(C)OC(=O)[N-]S(=O)(=O)N1CCNCC1	ZINC000095883842	419475221	/nfs/dbraw/zinc/47/52/21/419475221.db2.gz	RBHQFGDRRNNURJ-UHFFFAOYSA-N	-1	3	251.308	-0.525	10	30		CBEEHM