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(CCC1=CCCN(CCc2cccc(Br)c2)C1=O)N[O-]	ZINC000064528255	205298394	/nfs/dbraw/zinc/29/83/94/205298394.db2.gz	LDMYNKWWCQDYOT-UHFFFAOYSA-N	-1	3	367.243	2.436	1	30		FEEFHM
O=C(N[O-])c1cccc(NC(=O)c2cccc(COc3ccccc3)n2)n1	ZINC000028461857	204883436	/nfs/dbraw/zinc/88/34/36/204883436.db2.gz	PGGFZBMZJLJSEV-UHFFFAOYSA-N	-1	3	364.361	2.427	1	30		FEEFHM
C[C@](CCc1ccc(OC2CCCC2)cc1)(C(=O)N[O-])S(C)(=O)=O	ZINC000073313011	205569111	/nfs/dbraw/zinc/56/91/11/205569111.db2.gz	WGMNEOKBHBLTGZ-KRWDZBQOSA-N	-1	3	355.456	2.249	1	30		FEEFHM
O=C(/C=N/[O-])c1cnc(OCC2CCN(Cc3ccccc3)CC2)nc1	ZINC000149695176	206141355	/nfs/dbraw/zinc/14/13/55/206141355.db2.gz	GVEKMFDYSIPXNN-WSDLNYQXSA-N	-1	3	354.410	2.410	1	30		FEEFHM
CC#CCOc1ccc([S@](=O)[C@@H](C(=O)N[O-])c2ccc(OC)cc2)cc1	ZINC000013585987	581093826	/nfs/dbraw/zinc/09/38/26/581093826.db2.gz	PCASIOOVBSODBH-WXTAPIANSA-N	-1	3	373.430	2.452	1	30		FEEFHM
CC(C)=CC[C@H](OC(=O)[C@H]1O[C@@H]1C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000040379358	205067878	/nfs/dbraw/zinc/06/78/78/205067878.db2.gz	JFAQZHIETYMALG-XAILHKCVSA-N	-1	3	372.373	2.459	1	30		FEEFHM
CC(C)=CC[C@H](OC(=O)[C@H]1O[C@@H]1C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000040379358	205067881	/nfs/dbraw/zinc/06/78/81/205067881.db2.gz	JFAQZHIETYMALG-XAILHKCVSA-N	-1	3	372.373	2.459	1	30		FEEFHM
C=CCNC1=C([N-]S(=O)(=O)c2cccs2)C(=O)c2ccccc2C1=O	ZINC000169304700	206249305	/nfs/dbraw/zinc/24/93/05/206249305.db2.gz	CARYQVUASOIQOL-UHFFFAOYSA-N	-1	3	374.443	2.093	1	30		FEEFHM
COC(=O)[C@@]1(Cc2ccc(OCc3ccccc3)cc2)C[C@H]1C(=O)N[O-]	ZINC000029134802	204895273	/nfs/dbraw/zinc/89/52/73/204895273.db2.gz	ZSKKLMIULIVRSI-PXNSSMCTSA-N	-1	3	355.390	2.493	1	30		FEEFHM
CC[C@H](C)[C@@H](NC1=C(Cl)C(=O)c2c([O-])ccc(O)c2C1=O)C(=O)OC	ZINC000102979772	209245697	/nfs/dbraw/zinc/24/56/97/209245697.db2.gz	MCEPTKKEKKEPDQ-WPPNPWJKSA-N	-1	3	367.785	2.105	1	30		FEEFHM
CC[C@H](C)[C@@H](NC1=C(Cl)C(=O)c2c(O)ccc([O-])c2C1=O)C(=O)OC	ZINC000102979772	209245699	/nfs/dbraw/zinc/24/56/99/209245699.db2.gz	MCEPTKKEKKEPDQ-WPPNPWJKSA-N	-1	3	367.785	2.105	1	30		FEEFHM
COC(=O)[C@H](CC(C)C)NC1=C(Cl)C(=O)c2c([O-])ccc(O)c2C1=O	ZINC000102968617	209243558	/nfs/dbraw/zinc/24/35/58/209243558.db2.gz	BFWDWWVSTFEIEW-QMMMGPOBSA-N	-1	3	367.785	2.105	1	30		FEEFHM
COC(=O)[C@H](CC(C)C)NC1=C(Cl)C(=O)c2c(O)ccc([O-])c2C1=O	ZINC000102968617	209243560	/nfs/dbraw/zinc/24/35/60/209243560.db2.gz	BFWDWWVSTFEIEW-QMMMGPOBSA-N	-1	3	367.785	2.105	1	30		FEEFHM
COc1ccc(S(=O)(=O)N(CCC2CCCCC2)CC(=O)N[O-])cc1	ZINC000013764078	207485022	/nfs/dbraw/zinc/48/50/22/207485022.db2.gz	SFKKAERKHIUEOG-UHFFFAOYSA-N	-1	3	370.471	2.162	1	30		FEEFHM
COc1c(/C(N)=N/[O-])cccc1-c1cc(-c2ccc(/C(N)=N/O)cc2)no1	ZINC000103224402	209249975	/nfs/dbraw/zinc/24/99/75/209249975.db2.gz	XNUBMDPUWFFQMT-UHFFFAOYSA-N	-1	3	367.365	2.206	1	30		FEEFHM
C=C1C[C@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1	ZINC000013803455	210143522	/nfs/dbraw/zinc/14/35/22/210143522.db2.gz	CYBDDZKSRZPTQR-QGZVFWFLSA-N	-1	3	374.418	2.304	1	30		FEEFHM
C[C@@H](C(=O)N[O-])N1CCCN(c2ccc(OCc3ccccn3)cc2)C1=O	ZINC000040378979	136119682	/nfs/dbraw/zinc/11/96/82/136119682.db2.gz	CXGYASCJPNLMRT-AWEZNQCLSA-N	-1	3	370.409	2.187	1	30		FEEFHM
CC#CCOc1ccc(S(=O)(=O)[C@H](C(=O)N[O-])c2ccccc2)cc1	ZINC000013585976	210144529	/nfs/dbraw/zinc/14/45/29/210144529.db2.gz	XWQYRXPGPDOWAJ-KRWDZBQOSA-N	-1	3	359.403	2.109	1	30		FEEFHM
COc1ccc(CS(=O)(=O)[C@@](C)(Cc2ccccc2)C(=O)N[O-])cc1	ZINC000013520928	211037310	/nfs/dbraw/zinc/03/73/10/211037310.db2.gz	WJPFHUMULGZBAI-SFHVURJKSA-N	-1	3	363.435	2.117	1	30		FEEFHM
C[C@H](C(=O)N[O-])N1CCCN(c2ccc(OCc3ccccn3)cc2)C1=O	ZINC000040378980	136119716	/nfs/dbraw/zinc/11/97/16/136119716.db2.gz	CXGYASCJPNLMRT-CQSZACIVSA-N	-1	3	370.409	2.187	1	30		FEEFHM
CC#CCOc1ccc([S@](=O)[C@H](C(=O)N[O-])c2ccc(OC)cc2)cc1	ZINC000013585982	210143898	/nfs/dbraw/zinc/14/38/98/210143898.db2.gz	PCASIOOVBSODBH-HFJWLAOPSA-N	-1	3	373.430	2.452	1	30		FEEFHM
CCc1c(C)cc2c(c1[O-])C(=O)C1=C(C2=O)C(C)(C)O[C@@]1(OC)C(=O)OC	ZINC000013366073	210180626	/nfs/dbraw/zinc/18/06/26/210180626.db2.gz	DSYKJFFQHNSURC-HXUWFJFHSA-N	-1	3	374.389	2.263	1	30	in-vivo	FEEFHM
COc1cc2[nH]c(C(=O)NCCCCCCC(=O)N[O-])cc2c(OC)c1	ZINC000013490066	211035670	/nfs/dbraw/zinc/03/56/70/211035670.db2.gz	LXWHVUKTMMEMCN-UHFFFAOYSA-N	-1	3	363.414	2.371	1	30		FEEFHM
CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N[O-]	ZINC000013803859	211059792	/nfs/dbraw/zinc/05/97/92/211059792.db2.gz	UKLIIGXGTPSYBF-KRWDZBQOSA-N	-1	3	373.434	2.034	1	30		FEEFHM
COc1ccc(S(=O)(=O)[C@H](CCc2ccccc2)CC(=O)N[O-])cc1	ZINC000013782891	220094930	/nfs/dbraw/zinc/09/49/30/220094930.db2.gz	FCCDGLDMUDUABZ-QGZVFWFLSA-N	-1	3	363.435	2.366	1	30		FEEFHM
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1)N[O-]	ZINC000013808311	220096177	/nfs/dbraw/zinc/09/61/77/220096177.db2.gz	NEUXHEKNAOUEQU-UHFFFAOYSA-N	-1	3	362.317	2.273	1	30		FEEFHM
O=C(CCC1=CCCN(CCc2ccc(Br)cc2)C1=O)N[O-]	ZINC000064528284	221147702	/nfs/dbraw/zinc/14/77/02/221147702.db2.gz	AYSPYJLUWBBEFG-UHFFFAOYSA-N	-1	3	367.243	2.436	1	30		FEEFHM
CSC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)N[O-]	ZINC000096910103	222137512	/nfs/dbraw/zinc/13/75/12/222137512.db2.gz	NWSLEANMQXXLAC-KRWDZBQOSA-N	-1	3	354.431	2.053	1	30		FEEFHM
CO/N=C1\c2cc(Cl)ccc2N(CCCCCCC(=O)N[O-])C1=O	ZINC000103294329	222333750	/nfs/dbraw/zinc/33/37/50/222333750.db2.gz	LKTPOXVCRTYKKO-XDJHFCHBSA-N	-1	3	353.806	2.493	1	30		FEEFHM
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)N[O-])c2ccccc2)cc1	ZINC000013585974	220077116	/nfs/dbraw/zinc/07/71/16/220077116.db2.gz	XWQYRXPGPDOWAJ-QGZVFWFLSA-N	-1	3	359.403	2.109	1	30		FEEFHM
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)N[O-])C2CCCCC2)cc1	ZINC000013586005	220077676	/nfs/dbraw/zinc/07/76/76/220077676.db2.gz	MKEVHBFZBURDHJ-QGZVFWFLSA-N	-1	3	365.451	2.317	1	30		FEEFHM
O=C(N[O-])[C@H]1CC2(CC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000040955367	136120728	/nfs/dbraw/zinc/12/07/28/136120728.db2.gz	ZFHJWQWVJPMAIW-IRXDYDNUSA-N	-1	3	357.454	2.037	1	30		FEEFHM
COc1ccccc1N1CCN(C2=CC(=O)c3cccc([O-])c3C2=O)CC1	ZINC000071281185	537068614	/nfs/dbraw/zinc/06/86/14/537068614.db2.gz	HWXGPNPRHKQLCV-UHFFFAOYSA-N	-1	3	364.401	2.486	1	30		FEEFHM
O=C1C=C(N2CCN(c3ccccc3)CC2)C(=O)c2c([O-])ccc(O)c21	ZINC000071294662	136138895	/nfs/dbraw/zinc/13/88/95/136138895.db2.gz	GYSIKJGWLZWHBX-UHFFFAOYSA-N	-1	3	350.374	2.183	1	30		FEEFHM
O=C1C=C(N2CCN(c3ccccc3)CC2)C(=O)c2c(O)ccc([O-])c21	ZINC000071294662	136138896	/nfs/dbraw/zinc/13/88/96/136138896.db2.gz	GYSIKJGWLZWHBX-UHFFFAOYSA-N	-1	3	350.374	2.183	1	30		FEEFHM
CC(C)=CC[C@H](OC(=O)[C@@H]1O[C@H]1C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000040379357	205068413	/nfs/dbraw/zinc/06/84/13/205068413.db2.gz	JFAQZHIETYMALG-WBUIGNHESA-N	-1	3	372.373	2.459	1	30		FEEFHM
CC(C)=CC[C@H](OC(=O)[C@@H]1O[C@H]1C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000040379357	205068417	/nfs/dbraw/zinc/06/84/17/205068417.db2.gz	JFAQZHIETYMALG-WBUIGNHESA-N	-1	3	372.373	2.459	1	30		FEEFHM
CC#CCOc1ccc([S@@](=O)[C@@H](C(=O)N[O-])c2ccc(OC)cc2)cc1	ZINC000013585989	581093851	/nfs/dbraw/zinc/09/38/51/581093851.db2.gz	PCASIOOVBSODBH-DWXRJYCRSA-N	-1	3	373.430	2.452	1	30		FEEFHM
O=C1c2c([O-])ccc(O)c2C(=O)C(NCCc2ccc(O)cc2)=C1Cl	ZINC000102978332	222317196	/nfs/dbraw/zinc/31/71/96/222317196.db2.gz	GPVQBVAGGATSDJ-UHFFFAOYSA-N	-1	3	359.765	2.465	1	30		FEEFHM
O=C1c2c(O)ccc([O-])c2C(=O)C(NCCc2ccc(O)cc2)=C1Cl	ZINC000102978332	222317200	/nfs/dbraw/zinc/31/72/00/222317200.db2.gz	GPVQBVAGGATSDJ-UHFFFAOYSA-N	-1	3	359.765	2.465	1	30		FEEFHM
O=C(CCC1=CCN(Cc2ccc(Br)cc2F)C1=O)N[O-]	ZINC000095573407	209081712	/nfs/dbraw/zinc/08/17/12/209081712.db2.gz	LGWSIZWMFJUZOK-UHFFFAOYSA-N	-1	3	357.179	2.142	1	30		FEEFHM
N#C/C(=N\[O-])C(=O)NCCCNc1c2ccccc2nc2c1CCCC2	ZINC000146132650	209381702	/nfs/dbraw/zinc/38/17/02/209381702.db2.gz	HSZDEPLXGLXHIX-JJIBRWJFSA-N	-1	3	351.410	2.386	1	30		FEEFHM
CC#CCOc1ccc(S(=O)(=O)[C@H](C(=O)N[O-])C2CCCCC2)cc1	ZINC000013586004	581093790	/nfs/dbraw/zinc/09/37/90/581093790.db2.gz	MKEVHBFZBURDHJ-KRWDZBQOSA-N	-1	3	365.451	2.317	1	30		FEEFHM
CC[C@@H](C)[C@@H](NC1=C(Cl)C(=O)c2c([O-])ccc(O)c2C1=O)C(=O)OC	ZINC000102979768	209245683	/nfs/dbraw/zinc/24/56/83/209245683.db2.gz	MCEPTKKEKKEPDQ-FUXBKTLASA-N	-1	3	367.785	2.105	1	30		FEEFHM
CC[C@@H](C)[C@@H](NC1=C(Cl)C(=O)c2c(O)ccc([O-])c2C1=O)C(=O)OC	ZINC000102979768	209245685	/nfs/dbraw/zinc/24/56/85/209245685.db2.gz	MCEPTKKEKKEPDQ-FUXBKTLASA-N	-1	3	367.785	2.105	1	30		FEEFHM
O=C(CCC1=CCN(CCc2ccc(Br)cc2)C1=O)N[O-]	ZINC000095573334	209082731	/nfs/dbraw/zinc/08/27/31/209082731.db2.gz	WUGVFIHQNRWBLP-UHFFFAOYSA-N	-1	3	353.216	2.046	1	30		FEEFHM
CCCCOc1ccc(S(=O)(=O)N(CC(=O)N[O-])CC(C)C)cc1	ZINC000013764050	211058410	/nfs/dbraw/zinc/05/84/10/211058410.db2.gz	AUQHYVHKEDXBCG-UHFFFAOYSA-N	-1	3	358.460	2.018	1	30		FEEFHM
[O-]c1ccc(Br)cc1/C=N/N=C/c1ccc2no[n+]([O-])c2c1	ZINC000066251681	221242622	/nfs/dbraw/zinc/24/26/22/221242622.db2.gz	NVNZPTIVXJWLEO-GDWCLCACSA-N	-1	3	361.155	2.382	1	30		FEEFHM
CC#CCOc1ccc([S@@](=O)[C@H](C(=O)N[O-])c2ccc(OC)cc2)cc1	ZINC000013585984	210144293	/nfs/dbraw/zinc/14/42/93/210144293.db2.gz	PCASIOOVBSODBH-QYBDOPJKSA-N	-1	3	373.430	2.452	1	30		FEEFHM
CN1c2ccc(C#CCCC(=O)N[O-])cc2C(c2ccccc2)=NCC1=O	ZINC000096916624	222138795	/nfs/dbraw/zinc/13/87/95/222138795.db2.gz	XPOXSSWYTUEULK-UHFFFAOYSA-N	-1	3	361.401	2.138	1	30		FEEFHM
COc1ccc(CS(=O)(=O)[C@](C)(Cc2ccccc2)C(=O)N[O-])cc1	ZINC000013520932	211037910	/nfs/dbraw/zinc/03/79/10/211037910.db2.gz	WJPFHUMULGZBAI-GOSISDBHSA-N	-1	3	363.435	2.117	1	30		FEEFHM
C[C@H](C(=O)N[O-])N1CC[C@@](C)(c2ccc(OCc3ccncc3)cc2)C1=O	ZINC000013491935	211035660	/nfs/dbraw/zinc/03/56/60/211035660.db2.gz	XKXZGTYAPMUIFV-VLIAUNLRSA-N	-1	3	369.421	2.045	1	30		FEEFHM
COc1ccc(Cn2cc(C(=O)N[O-])c(=O)c3c(F)ccc(F)c32)cc1	ZINC000096906821	222138092	/nfs/dbraw/zinc/13/80/92/222138092.db2.gz	NNULPWQVXSWBIB-UHFFFAOYSA-N	-1	3	360.316	2.456	1	30		FEEFHM
CC(C)c1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[O-])cc1	ZINC000013472380	220067917	/nfs/dbraw/zinc/06/79/17/220067917.db2.gz	JLAVDQAEILEFOO-GOSISDBHSA-N	-1	3	374.462	2.431	1	30		FEEFHM
CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N[O-]	ZINC000013803862	220095966	/nfs/dbraw/zinc/09/59/66/220095966.db2.gz	UKLIIGXGTPSYBF-QGZVFWFLSA-N	-1	3	373.434	2.034	1	30		FEEFHM
O=C(N[O-])[C@H]1CCCN1S(=O)(=O)CCc1ccc(-c2ccccc2)cc1	ZINC000096270328	222106711	/nfs/dbraw/zinc/10/67/11/222106711.db2.gz	UIMOJSHBVUUXAE-GOSISDBHSA-N	-1	3	374.462	2.196	1	30		FEEFHM
CCCc1cc(C2=N[C@@H](C(=O)N[O-])CO2)cc(OC(F)(F)F)c1OC	ZINC000013474875	220070098	/nfs/dbraw/zinc/07/00/98/220070098.db2.gz	NSPXSMWKFKIIBA-SNVBAGLBSA-N	-1	3	362.304	2.197	1	30		FEEFHM