smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(S(=O)(=O)[N-]NC(=O)[C@@H](C)NS(C)(=O)=O)cc1C(=O)[O-]	ZINC000264067891	962749632	/nfs/dbraw/zinc/74/96/32/962749632.db2.gz	GCRKQWHYVNONAR-MRVPVSSYSA-N	-2	0	379.416	-1.060	20	50		GAGDRL
Cc1ccc(S(=O)(=O)[N-]NC(=O)[C@H](C)NS(C)(=O)=O)cc1C(=O)[O-]	ZINC000264067918	962751512	/nfs/dbraw/zinc/75/15/12/962751512.db2.gz	GCRKQWHYVNONAR-QMMMGPOBSA-N	-2	0	379.416	-1.060	20	50		GAGDRL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)[C@@H](C)NS(C)(=O)=O	ZINC000264128262	962751039	/nfs/dbraw/zinc/75/10/39/962751039.db2.gz	OFVRPGDJKCHYEN-SSDOTTSWSA-N	-2	0	395.415	-1.359	20	50		GAGDRL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)[C@H](C)NS(C)(=O)=O	ZINC000264128267	962750779	/nfs/dbraw/zinc/75/07/79/962750779.db2.gz	OFVRPGDJKCHYEN-ZETCQYMHSA-N	-2	0	395.415	-1.359	20	50		GAGDRL
C[C@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1	ZINC000264147127	962749949	/nfs/dbraw/zinc/74/99/49/962749949.db2.gz	RFHVYWKRVLADDV-LURJTMIESA-N	-2	0	383.379	-1.229	20	50		GAGDRL
C[C@@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1	ZINC000264147131	962750366	/nfs/dbraw/zinc/75/03/66/962750366.db2.gz	RFHVYWKRVLADDV-ZCFIWIBFSA-N	-2	0	383.379	-1.229	20	50		GAGDRL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)[C@@H](C)NS(C)(=O)=O	ZINC000264184244	962750045	/nfs/dbraw/zinc/75/00/45/962750045.db2.gz	ZRRCJWINXYZKMR-MRVPVSSYSA-N	-2	0	379.416	-1.060	20	50		GAGDRL
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)[C@H](C)NS(C)(=O)=O	ZINC000264184246	962750643	/nfs/dbraw/zinc/75/06/43/962750643.db2.gz	ZRRCJWINXYZKMR-QMMMGPOBSA-N	-2	0	379.416	-1.060	20	50		GAGDRL
C[C@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000266695084	962757145	/nfs/dbraw/zinc/75/71/45/962757145.db2.gz	FHTIUEOVOYFEPZ-LURJTMIESA-N	-2	0	383.379	-1.229	20	50		GAGDRL
C[C@@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000266695086	962756695	/nfs/dbraw/zinc/75/66/95/962756695.db2.gz	FHTIUEOVOYFEPZ-ZCFIWIBFSA-N	-2	0	383.379	-1.229	20	50		GAGDRL
Cc1cc(C(=O)[O-])ccc1S(=O)(=O)[N-]NC(=O)[C@@H](C)NS(C)(=O)=O	ZINC000268131967	962767380	/nfs/dbraw/zinc/76/73/80/962767380.db2.gz	OQZUHFYYKSAVTO-MRVPVSSYSA-N	-2	0	379.416	-1.060	20	50		GAGDRL
Cc1cc(C(=O)[O-])ccc1S(=O)(=O)[N-]NC(=O)[C@H](C)NS(C)(=O)=O	ZINC000268131969	962765683	/nfs/dbraw/zinc/76/56/83/962765683.db2.gz	OQZUHFYYKSAVTO-QMMMGPOBSA-N	-2	0	379.416	-1.060	20	50		GAGDRL
Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]NC(=O)[C@@H](C)NS(C)(=O)=O	ZINC000268585235	962766383	/nfs/dbraw/zinc/76/63/83/962766383.db2.gz	FZOYGQIZMPTXCQ-MRVPVSSYSA-N	-2	0	379.416	-1.060	20	50		GAGDRL
Cc1c(C(=O)[O-])cccc1S(=O)(=O)[N-]NC(=O)[C@H](C)NS(C)(=O)=O	ZINC000268585236	962766120	/nfs/dbraw/zinc/76/61/20/962766120.db2.gz	FZOYGQIZMPTXCQ-QMMMGPOBSA-N	-2	0	379.416	-1.060	20	50		GAGDRL
Cc1cc(S(=O)(=O)[N-]NC(=O)[C@@H](C)NS(C)(=O)=O)ccc1C(=O)[O-]	ZINC000285159226	962880138	/nfs/dbraw/zinc/88/01/38/962880138.db2.gz	PXDIWFPURRUOEX-MRVPVSSYSA-N	-2	0	379.416	-1.060	20	50		GAGDRL
Cc1cc(S(=O)(=O)[N-]NC(=O)[C@H](C)NS(C)(=O)=O)ccc1C(=O)[O-]	ZINC000285159227	962880046	/nfs/dbraw/zinc/88/00/46/962880046.db2.gz	PXDIWFPURRUOEX-QMMMGPOBSA-N	-2	0	379.416	-1.060	20	50		GAGDRL
COc1ccc(S(=O)(=O)[N-]NC(=O)[C@@H](C)NS(C)(=O)=O)cc1C(=O)[O-]	ZINC000728509611	978294024	/nfs/dbraw/zinc/29/40/24/978294024.db2.gz	JBRGLXFQUFFBEL-SSDOTTSWSA-N	-2	0	395.415	-1.359	20	50		GAGDRL
COc1ccc(S(=O)(=O)[N-]NC(=O)[C@H](C)NS(C)(=O)=O)cc1C(=O)[O-]	ZINC000728509616	978294079	/nfs/dbraw/zinc/29/40/79/978294079.db2.gz	JBRGLXFQUFFBEL-ZETCQYMHSA-N	-2	0	395.415	-1.359	20	50		GAGDRL
C[C@@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1ccc(OCC(=O)[O-])cc1	ZINC000728510353	978293965	/nfs/dbraw/zinc/29/39/65/978293965.db2.gz	XKGCPCMASWSPJE-MRVPVSSYSA-N	-2	0	395.415	-1.603	20	50		GAGDRL
C[C@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1ccc(OCC(=O)[O-])cc1	ZINC000728510355	978294138	/nfs/dbraw/zinc/29/41/38/978294138.db2.gz	XKGCPCMASWSPJE-QMMMGPOBSA-N	-2	0	395.415	-1.603	20	50		GAGDRL
C[C@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1cc(F)ccc1C(=O)[O-]	ZINC000736670152	978347940	/nfs/dbraw/zinc/34/79/40/978347940.db2.gz	CVACNCNLTVYPNQ-LURJTMIESA-N	-2	0	383.379	-1.229	20	50		GAGDRL
C[C@@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1cc(F)ccc1C(=O)[O-]	ZINC000736670154	978347700	/nfs/dbraw/zinc/34/77/00/978347700.db2.gz	CVACNCNLTVYPNQ-ZCFIWIBFSA-N	-2	0	383.379	-1.229	20	50		GAGDRL
C[C@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	ZINC000736670244	978347579	/nfs/dbraw/zinc/34/75/79/978347579.db2.gz	FCKNJHDIIKOCCZ-LURJTMIESA-N	-2	0	381.388	-1.662	20	50		GAGDRL
C[C@@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1ccc(O)c(C(=O)[O-])c1	ZINC000736670246	978347830	/nfs/dbraw/zinc/34/78/30/978347830.db2.gz	FCKNJHDIIKOCCZ-ZCFIWIBFSA-N	-2	0	381.388	-1.662	20	50		GAGDRL
C[C@@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1ccc(CC(=O)[O-])cc1	ZINC000736671330	978348310	/nfs/dbraw/zinc/34/83/10/978348310.db2.gz	KUIDMKIWTRGQBU-MRVPVSSYSA-N	-2	0	379.416	-1.439	20	50		GAGDRL
C[C@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1ccc(CC(=O)[O-])cc1	ZINC000736671332	978348392	/nfs/dbraw/zinc/34/83/92/978348392.db2.gz	KUIDMKIWTRGQBU-QMMMGPOBSA-N	-2	0	379.416	-1.439	20	50		GAGDRL
Cc1cccc(S(=O)(=O)[N-]NC(=O)[C@@H](C)NS(C)(=O)=O)c1C(=O)[O-]	ZINC000738746290	978599638	/nfs/dbraw/zinc/59/96/38/978599638.db2.gz	WHBLKGGFNPUQNX-MRVPVSSYSA-N	-2	0	379.416	-1.060	20	50		GAGDRL
Cc1cccc(S(=O)(=O)[N-]NC(=O)[C@H](C)NS(C)(=O)=O)c1C(=O)[O-]	ZINC000738746298	978599722	/nfs/dbraw/zinc/59/97/22/978599722.db2.gz	WHBLKGGFNPUQNX-QMMMGPOBSA-N	-2	0	379.416	-1.060	20	50		GAGDRL
Cc1oc(C)c(S(=O)(=O)[N-]NC(=O)[C@@H](C)NS(C)(=O)=O)c1C(=O)[O-]	ZINC000738965354	978611064	/nfs/dbraw/zinc/61/10/64/978611064.db2.gz	AKRZSLCSZSXBNF-RXMQYKEDSA-N	-2	0	383.404	-1.158	20	50		GAGDRL
Cc1oc(C)c(S(=O)(=O)[N-]NC(=O)[C@H](C)NS(C)(=O)=O)c1C(=O)[O-]	ZINC000738965363	978611099	/nfs/dbraw/zinc/61/10/99/978611099.db2.gz	AKRZSLCSZSXBNF-YFKPBYRVSA-N	-2	0	383.404	-1.158	20	50		GAGDRL
C[C@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1cccc(F)c1C(=O)[O-]	ZINC000827768394	601860991	/nfs/dbraw/zinc/86/09/91/601860991.db2.gz	QCAQHCMVANCOGZ-LURJTMIESA-N	-2	0	383.379	-1.229	20	50		GAGDRL
C[C@@H](NS(C)(=O)=O)C(=O)N[N-]S(=O)(=O)c1cccc(F)c1C(=O)[O-]	ZINC000827768405	601860947	/nfs/dbraw/zinc/86/09/47/601860947.db2.gz	QCAQHCMVANCOGZ-ZCFIWIBFSA-N	-2	0	383.379	-1.229	20	50		GAGDRL
COC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[N-]NC(=O)[C@H]2COCCO2)c1	ZINC000831242651	979029101	/nfs/dbraw/zinc/02/91/01/979029101.db2.gz	NCTWBLUPRVALSV-LLVKDONJSA-N	-2	0	388.354	-1.104	20	50		GAGDRL
COC(=O)c1cc(C(=O)[O-])cc(S(=O)(=O)[N-]NC(=O)[C@@H]2COCCO2)c1	ZINC000831242652	979029114	/nfs/dbraw/zinc/02/91/14/979029114.db2.gz	NCTWBLUPRVALSV-NSHDSACASA-N	-2	0	388.354	-1.104	20	50		GAGDRL
COC(=O)c1cc(S(=O)(=O)[N-]NC(=O)[C@@H]2COCCO2)c(C(=O)[O-])s1	ZINC000831348465	979030243	/nfs/dbraw/zinc/03/02/43/979030243.db2.gz	QQOBPWDAPJFOKG-LURJTMIESA-N	-2	0	394.383	-1.042	20	50		GAGDRL
COC(=O)c1cc(S(=O)(=O)[N-]NC(=O)[C@H]2COCCO2)c(C(=O)[O-])s1	ZINC000831348466	979030095	/nfs/dbraw/zinc/03/00/95/979030095.db2.gz	QQOBPWDAPJFOKG-ZCFIWIBFSA-N	-2	0	394.383	-1.042	20	50		GAGDRL
COC(=O)c1ccc(C(=O)[O-])c(S(=O)(=O)[N-]NC(=O)[C@@H]2COCCO2)c1	ZINC000831369432	979030757	/nfs/dbraw/zinc/03/07/57/979030757.db2.gz	JBRWHEVJAUPFJZ-JTQLQIEISA-N	-2	0	388.354	-1.104	20	50		GAGDRL
COC(=O)c1ccc(C(=O)[O-])c(S(=O)(=O)[N-]NC(=O)[C@H]2COCCO2)c1	ZINC000831369433	979030718	/nfs/dbraw/zinc/03/07/18/979030718.db2.gz	JBRWHEVJAUPFJZ-SNVBAGLBSA-N	-2	0	388.354	-1.104	20	50		GAGDRL
COC(=O)c1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)[C@@H]1COCCO1	ZINC000831373295	979030710	/nfs/dbraw/zinc/03/07/10/979030710.db2.gz	FIAKGZSRHMIXCN-JTQLQIEISA-N	-2	0	388.354	-1.104	20	50		GAGDRL
COC(=O)c1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)[C@H]1COCCO1	ZINC000831373296	979030759	/nfs/dbraw/zinc/03/07/59/979030759.db2.gz	FIAKGZSRHMIXCN-SNVBAGLBSA-N	-2	0	388.354	-1.104	20	50		GAGDRL
COC(=O)c1sc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)[C@@H]1COCCO1	ZINC000831471911	979031883	/nfs/dbraw/zinc/03/18/83/979031883.db2.gz	ZESVDVCFYAIQPH-LURJTMIESA-N	-2	0	394.383	-1.042	20	50		GAGDRL
COC(=O)c1sc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)[C@H]1COCCO1	ZINC000831471979	979031813	/nfs/dbraw/zinc/03/18/13/979031813.db2.gz	ZESVDVCFYAIQPH-ZCFIWIBFSA-N	-2	0	394.383	-1.042	20	50		GAGDRL
O=C([O-])c1cn(CC(=O)N[N-]C(=O)c2csc(N3CCOCC3)n2)nn1	ZINC000833120949	601195202	/nfs/dbraw/zinc/19/52/02/601195202.db2.gz	KGHSKSVPGOMDPP-UHFFFAOYSA-N	-2	0	381.374	-1.269	20	50		GAGDRL
O=C([O-])Cn1cc(S(=O)(=O)[N-]NC(=O)CNC(=O)c2cccs2)cn1	ZINC000833274825	600678974	/nfs/dbraw/zinc/67/89/74/600678974.db2.gz	IXCDTVYAXJHTEF-UHFFFAOYSA-N	-2	0	387.399	-1.231	20	50		GAGDRL
CC(C)(C)OC(=O)NCC(=O)N[N-]S(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC000833438027	605289920	/nfs/dbraw/zinc/28/99/20/605289920.db2.gz	GBRDFQLWXNYLGF-UHFFFAOYSA-N	-2	0	377.379	-1.198	20	50		GAGDRL
CN(C)S(=O)(=O)c1cccc(S(=O)(=O)[N-]NC(=O)NCC(=O)[O-])c1	ZINC000833691652	605599254	/nfs/dbraw/zinc/59/92/54/605599254.db2.gz	RYBKHQDATPUPOQ-UHFFFAOYSA-N	-2	0	380.404	-1.486	20	50		GAGDRL
CS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]NC(=O)NCC(=O)[O-])c(F)c1	ZINC000833738430	605600721	/nfs/dbraw/zinc/60/07/21/605600721.db2.gz	VVBQOBUQGSHSTN-UHFFFAOYSA-N	-2	0	384.367	-1.226	20	50		GAGDRL
Cn1ncnc1COc1ccc(S(=O)(=O)[N-]NC(=O)NCC(=O)[O-])cc1	ZINC000833759516	605600376	/nfs/dbraw/zinc/60/03/76/605600376.db2.gz	MQZJIBJBXJYEAY-UHFFFAOYSA-N	-2	0	384.374	-1.029	20	50		GAGDRL
NC(=O)COc1ccc(Cl)cc1S(=O)(=O)[N-]NC(=O)NCC(=O)[O-]	ZINC000833761653	605600609	/nfs/dbraw/zinc/60/06/09/605600609.db2.gz	OTMUUGFMIGAOCS-UHFFFAOYSA-N	-2	0	380.766	-1.219	20	50		GAGDRL
Cc1cc(C(=O)[N-]NC(=O)CCCNC(=O)[O-])nc2c1c(=O)n(C)c(=O)n2C	ZINC000833898029	605978836	/nfs/dbraw/zinc/97/88/36/605978836.db2.gz	IWBNUUSEQHEWHJ-UHFFFAOYSA-N	-2	0	392.372	-1.251	20	50		GAGDRL
Cc1nc(C(=O)[N-]NC(=O)CNC(=O)[O-])nn1-c1nc(C(F)(F)F)n[nH]1	ZINC000833912789	605464612	/nfs/dbraw/zinc/46/46/12/605464612.db2.gz	PEFCXCNVCKATRC-UHFFFAOYSA-N	-2	0	377.243	-1.259	20	50		GAGDRL
Cn1c(=O)c2ccc(C(=O)[N-]NC(=O)CCCNC(=O)[O-])nc2n(C)c1=O	ZINC000833940872	605977771	/nfs/dbraw/zinc/97/77/71/605977771.db2.gz	WKXCGSVPISPING-UHFFFAOYSA-N	-2	0	378.345	-1.559	20	50		GAGDRL
Cn1ncnc1COc1ccc(S(=O)(=O)[N-]NC(=O)CNC(=O)[O-])cc1	ZINC000833964377	605387981	/nfs/dbraw/zinc/38/79/81/605387981.db2.gz	YEKJMGCQAJOXHH-UHFFFAOYSA-N	-2	0	384.374	-1.029	20	50		GAGDRL
NC(=O)C[C@@H](NC(=O)[O-])C(=O)N[N-]C(=O)c1csc(N2CCOCC2)n1	ZINC000833982855	605666142	/nfs/dbraw/zinc/66/61/42/605666142.db2.gz	OPWQLOMVTCQXKK-SSDOTTSWSA-N	-2	0	386.390	-1.748	20	50		GAGDRL
NC(=O)C[C@H](NC(=O)[O-])C(=O)N[N-]C(=O)c1csc(N2CCOCC2)n1	ZINC000833982856	605666134	/nfs/dbraw/zinc/66/61/34/605666134.db2.gz	OPWQLOMVTCQXKK-ZETCQYMHSA-N	-2	0	386.390	-1.748	20	50		GAGDRL
NC(=O)COc1ccc(Cl)cc1S(=O)(=O)[N-]NC(=O)CNC(=O)[O-]	ZINC000833984303	605393171	/nfs/dbraw/zinc/39/31/71/605393171.db2.gz	BQGAYBPVEQRQGT-UHFFFAOYSA-N	-2	0	380.766	-1.219	20	50		GAGDRL
O=C([O-])NCC(=O)NCC(=O)N[N-]C(=O)c1nn(-c2ccccc2)cc1[O-]	ZINC000834198432	605398511	/nfs/dbraw/zinc/39/85/11/605398511.db2.gz	JGOPMVIBZKJMRH-UHFFFAOYSA-N	-3	0	376.329	-1.277	20	50		GAGDRL
O=C([O-])NCC(=O)NCC(=O)N[N-]C(=O)c1csc(N2CCOCC2)n1	ZINC000834198848	605363132	/nfs/dbraw/zinc/36/31/32/605363132.db2.gz	PZQOSJNNFGGQKI-UHFFFAOYSA-N	-2	0	386.390	-1.876	20	50		GAGDRL
O=C([O-])NCC(=O)N[N-]C(=O)c1sccc1S(=O)(=O)N1CCOCC1	ZINC000834202770	605448096	/nfs/dbraw/zinc/44/80/96/605448096.db2.gz	AMMNGZRZFKDLAM-UHFFFAOYSA-N	-2	0	392.415	-1.202	20	50		GAGDRL
O=C([O-])NCC(=O)N[N-]C(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1	ZINC000834203108	605464775	/nfs/dbraw/zinc/46/47/75/605464775.db2.gz	IAWHPMVZFZIQPI-UHFFFAOYSA-N	-2	0	376.347	-1.671	20	50		GAGDRL
O=C([O-])NCC(=O)N[N-]S(=O)(=O)c1cc2c(c(C(=O)[O-])c1)OCCO2	ZINC000834203811	605393292	/nfs/dbraw/zinc/39/32/92/605393292.db2.gz	DNGXCXMPTFYVDD-UHFFFAOYSA-N	-3	0	375.315	-1.267	20	50		GAGDRL
O=C([O-])NCC(=O)N[N-]S(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1	ZINC000834203884	605392551	/nfs/dbraw/zinc/39/25/51/605392551.db2.gz	JPMOCUYBELZAIJ-UHFFFAOYSA-N	-2	0	392.415	-1.296	20	50		GAGDRL
O=C([O-])NCC(=O)N[N-]S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1	ZINC000834203900	605392692	/nfs/dbraw/zinc/39/26/92/605392692.db2.gz	KSDCZJABWNAKCL-UHFFFAOYSA-N	-2	0	392.415	-1.296	20	50		GAGDRL
O=C([O-])NCC(=O)N[N-]S(=O)(=O)c1ccc(N2CCCS2(=O)=O)cc1	ZINC000834204089	605394624	/nfs/dbraw/zinc/39/46/24/605394624.db2.gz	XSTTVJCBJPLGFA-UHFFFAOYSA-N	-2	0	392.415	-1.196	20	50		GAGDRL
O=C([O-])NCC(=O)N[N-]S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1	ZINC000834204093	605395259	/nfs/dbraw/zinc/39/52/59/605395259.db2.gz	XZOIXULRYUSLKI-UHFFFAOYSA-N	-2	0	386.386	-1.264	20	50		GAGDRL