smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(CC[C@](C)(C(=O)N[O-])S(C)(=O)=O)cc1	ZINC000073315465	191303581	/nfs/dbraw/zinc/30/35/81/191303581.db2.gz	YUOMDPRXYQIDCI-CYBMUJFWSA-N	-1	3	301.364	0.937	1	30		DCEFHM
COc1ccc(CC[C@@](C)(C(=O)N[O-])S(C)(=O)=O)cc1	ZINC000073315468	191304097	/nfs/dbraw/zinc/30/40/97/191304097.db2.gz	YUOMDPRXYQIDCI-ZDUSSCGKSA-N	-1	3	301.364	0.937	1	30		DCEFHM
C[C@@H]1NC2(C(=O)N(CC(=O)N[O-])C1=O)C1CC3CC(C1)CC2C3	ZINC000072108137	191037497	/nfs/dbraw/zinc/03/74/97/191037497.db2.gz	HHQOIKOPYCYVTL-RJWNGJPQSA-N	-1	3	321.377	0.034	1	30		DCEFHM
COc1ccc(S(=O)(=O)NC2(C(=O)N[O-])CCCC2)cc1	ZINC000027090766	581097697	/nfs/dbraw/zinc/09/76/97/581097697.db2.gz	PDKYNJDOLOWNHI-UHFFFAOYSA-N	-1	3	314.363	0.792	1	30		DCEFHM
Cc1cc(S(=O)(=O)N[C@@H](C(=O)N[O-])C(C)C)ccc1F	ZINC000003818458	181046772	/nfs/dbraw/zinc/04/67/72/181046772.db2.gz	OTOLRSAMHBIUHP-LLVKDONJSA-N	-1	3	304.343	0.942	1	30		DCEFHM
N[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027504	571767720	/nfs/dbraw/zinc/76/77/20/571767720.db2.gz	SYELGNBERZZXAG-PWSUYJOCSA-N	-1	3	307.375	0.537	1	30	endogenous,in-man	DCEFHM
N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000040439575	571761311	/nfs/dbraw/zinc/76/13/11/571761311.db2.gz	SYELGNBERZZXAG-JQWIXIFHSA-N	-1	3	307.375	0.537	1	30	endogenous,in-man	DCEFHM
CCON(CC(=O)N[O-])S(=O)(=O)c1ccc(OC)cc1	ZINC000028647434	182533432	/nfs/dbraw/zinc/53/34/32/182533432.db2.gz	NXFJEQASTSQSQQ-UHFFFAOYSA-N	-1	3	304.324	0.143	1	30		DCEFHM
COC(=O)[C@H](CS)NC(=O)c1cc(OC)c([O-])c(OC)c1	ZINC000082149780	192362231	/nfs/dbraw/zinc/36/22/31/192362231.db2.gz	AOHNILQDQCYHDK-QMMMGPOBSA-N	-1	3	315.347	0.611	1	30		DCEFHM
COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@H](O)C[C@@](C)(O)C1	ZINC000005882557	181292749	/nfs/dbraw/zinc/29/27/49/181292749.db2.gz	LRHFZXBVDMVFCW-BZNIZROVSA-N	-1	3	304.298	0.982	1	30		DCEFHM
COc1cccc(Cc2nn(C)c3c2C[C@H](N)C(=O)N3[O-])c1	ZINC000095605796	185382809	/nfs/dbraw/zinc/38/28/09/185382809.db2.gz	JSPGMJXQPIKTMC-LBPRGKRZSA-N	-1	3	302.334	0.625	1	30		DCEFHM
COc1ccc(S(=O)(=O)N[C@H](C(=O)N[O-])C(C)C)cc1	ZINC000005492693	181249406	/nfs/dbraw/zinc/24/94/06/181249406.db2.gz	SUEBJDNLBVTIQP-NSHDSACASA-N	-1	3	302.352	0.504	1	30		DCEFHM
CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)N[O-])CC(C)C	ZINC000026294368	182436457	/nfs/dbraw/zinc/43/64/57/182436457.db2.gz	CJQLPOBRKZCBHK-VXGBXAGGSA-N	-1	3	315.414	0.821	1	30		DCEFHM
O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)nc1)N[O-]	ZINC000095591070	185382032	/nfs/dbraw/zinc/38/20/32/185382032.db2.gz	BTMSEVQRJBBBAY-UHFFFAOYSA-N	-1	3	323.330	0.658	1	30		DCEFHM
N[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027531	571768452	/nfs/dbraw/zinc/76/84/52/571768452.db2.gz	SYELGNBERZZXAG-ZYHUDNBSSA-N	-1	3	307.375	0.537	1	30	endogenous,in-man	DCEFHM
NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)N[O-]	ZINC000003818665	181046742	/nfs/dbraw/zinc/04/67/42/181046742.db2.gz	DAUPXPHTYGUEQU-INIZCTEOSA-N	-1	3	323.352	0.649	1	30		DCEFHM
N#[N+][N-]c1c(Br)c(=O)[n-]c(=O)n1COCCO	ZINC000017196216	182079484	/nfs/dbraw/zinc/07/94/84/182079484.db2.gz	YCQGAPFASIURKM-UHFFFAOYSA-N	-1	3	306.076	0.620	1	30		DCEFHM
CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[O-]	ZINC000072119792	191040329	/nfs/dbraw/zinc/04/03/29/191040329.db2.gz	ANDNMNSKSIUAFT-STQMWFEESA-N	-1	3	323.418	0.444	1	30		DCEFHM
N[C@@H](Cc1ccc(I)cc1)C(=O)N[O-]	ZINC000006707114	181375778	/nfs/dbraw/zinc/37/57/78/181375778.db2.gz	AJEPKWPHKPETBM-QMMMGPOBSA-N	-1	3	306.103	0.666	1	30		DCEFHM
N[C@@H](C(=O)N[O-])C(=O)NCCNc1cccc2ccccc21	ZINC000040585073	183105529	/nfs/dbraw/zinc/10/55/29/183105529.db2.gz	PBPQRHWLVNYKDJ-CYBMUJFWSA-N	-1	3	302.334	0.201	1	30		DCEFHM
C[C@@H](O)[C@@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)N[O-]	ZINC000066079893	184387571	/nfs/dbraw/zinc/38/75/71/184387571.db2.gz	UECLKCDXMYXTJW-BXUZGUMPSA-N	-1	3	321.377	0.830	1	30		DCEFHM
COC(=O)[C@]12Oc3cc(CO)cc([O-])c3C(=O)C1=CC=C[C@H]2O	ZINC000014613585	560223048	/nfs/dbraw/zinc/22/30/48/560223048.db2.gz	PMHCAQUSIVAZPO-WBMJQRKESA-N	-1	3	318.281	0.229	1	30	in-vitro	DCEFHM
O=C1[N-]C(=O)[C@@]2(CSC3=C2C(=O)c2ncccc2C3=O)N1	ZINC000040404325	183062208	/nfs/dbraw/zinc/06/22/08/183062208.db2.gz	MYVFKQAHICRDPT-ZDUSSCGKSA-N	-1	3	301.283	0.880	1	30		DCEFHM
COC1=CC(=O)c2c([O-])c3c(c(O)c2C1=O)C[C@](C)(O)OC3	ZINC000095540593	185379550	/nfs/dbraw/zinc/37/95/50/185379550.db2.gz	FKJXMYJPOKQPSS-OAHLLOKOSA-N	-1	3	306.270	0.788	1	30		DCEFHM
O=C1[N-]C(=O)[C@]2(CSC3=C2C(=O)c2ncccc2C3=O)N1	ZINC000040404328	183062286	/nfs/dbraw/zinc/06/22/86/183062286.db2.gz	MYVFKQAHICRDPT-CYBMUJFWSA-N	-1	3	301.283	0.880	1	30		DCEFHM
N[C@H](C(=O)N[O-])C(=O)NCCNc1cccc2ccccc21	ZINC000040585071	183105874	/nfs/dbraw/zinc/10/58/74/183105874.db2.gz	PBPQRHWLVNYKDJ-ZDUSSCGKSA-N	-1	3	302.334	0.201	1	30		DCEFHM
COC1=CC(=O)c2c([O-])c3c(c(O)c2C1=O)C[C@@](C)(O)OC3	ZINC000095540594	185379159	/nfs/dbraw/zinc/37/91/59/185379159.db2.gz	FKJXMYJPOKQPSS-HNNXBMFYSA-N	-1	3	306.270	0.788	1	30		DCEFHM
[O-]c1c(O)cccc1/C=N/NC(=S)NCCN1CCOCC1	ZINC000013878689	526356524	/nfs/dbraw/zinc/35/65/24/526356524.db2.gz	BKMPLPYINULWHA-MHWRWJLKSA-N	-1	3	324.406	0.228	1	30		DCEFHM
COc1cc([O-])c2c(c1)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)C1)C2=O	ZINC000006032045	181306930	/nfs/dbraw/zinc/30/69/30/181306930.db2.gz	AAHQQIFXAQHGBD-WBMJQRKESA-N	-1	3	304.298	0.982	1	30		DCEFHM
O=C(N[C@H](CO)C(=O)N[O-])c1ccc(C#Cc2ccccc2)cc1	ZINC000096910102	185390913	/nfs/dbraw/zinc/39/09/13/185390913.db2.gz	GFKJCYLGQALKSG-MRXNPFEDSA-N	-1	3	324.336	0.683	1	30		DCEFHM
N[C@@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027055	571766414	/nfs/dbraw/zinc/76/64/14/571766414.db2.gz	SYELGNBERZZXAG-CMPLNLGQSA-N	-1	3	307.375	0.537	1	30	endogenous,in-man	DCEFHM
COc1cc(/C=C/C(=O)N2CCC[C@H]2C(=O)N[O-])ccc1O	ZINC000095590948	185382079	/nfs/dbraw/zinc/38/20/79/185382079.db2.gz	DYVCYPBHACPEKA-ZRQQLDRUSA-N	-1	3	306.318	0.910	1	30		DCEFHM
CC#CCOc1ccc(C[C@]2(C(N)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000029135021	581093797	/nfs/dbraw/zinc/09/37/97/581093797.db2.gz	XSYMYTAWKURPCI-CJNGLKHVSA-N	-1	3	302.330	0.628	1	30		DCEFHM
N[C@H](Cc1ccc(I)cc1)C(=O)N[O-]	ZINC000006707115	181376122	/nfs/dbraw/zinc/37/61/22/181376122.db2.gz	AJEPKWPHKPETBM-MRVPVSSYSA-N	-1	3	306.103	0.666	1	30	in-vivo	DCEFHM
COc1cc(/C=C/C(=O)N2CCC[C@@H]2C(=O)N[O-])ccc1O	ZINC000095590947	185382120	/nfs/dbraw/zinc/38/21/20/185382120.db2.gz	DYVCYPBHACPEKA-OKPNEXGHSA-N	-1	3	306.318	0.910	1	30		DCEFHM
O=C(N[C@@H](CO)C(=O)N[O-])c1ccc(C#Cc2ccccc2)cc1	ZINC000096910101	185390876	/nfs/dbraw/zinc/39/08/76/185390876.db2.gz	GFKJCYLGQALKSG-INIZCTEOSA-N	-1	3	324.336	0.683	1	30		DCEFHM