smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H](C(=O)N[O-])N(Cc1ccccc1)[P@](C)(=O)c1ccccc1	ZINC000001489206	204009446	/nfs/dbraw/zinc/00/94/46/204009446.db2.gz	KGUVBHLPMGERAT-NIYFSFCBSA-N	-1	3	374.421	3.642	1	30	in-vivo	FHEFHM
COc1c(O)c2cc(c1OC)-c1cc(cc(O)c1[O-])/C=C\C(=O)CCCC2	ZINC000040423148	205070615	/nfs/dbraw/zinc/07/06/15/205070615.db2.gz	AGEZNBLESOIPIM-FPLPWBNLSA-N	-1	3	370.401	3.796	1	30		FHEFHM
C=C(C)CCc1c([O-])cc(OC)c(C(=O)[C@H]2O[C@H]2c2ccc(O)cc2)c1O	ZINC000095099516	291074222	/nfs/dbraw/zinc/07/42/22/291074222.db2.gz	CIUPMWDDTVGBLH-LEWJYISDSA-N	-1	3	370.401	3.644	1	30	biogenic,in-vitro	FHEFHM
C=C(C)[C@@H]1[C@H]2CC(=O)CC[C@]1(C)c1c(O)c([O-])c(C(C)C)c(O)c1C2=O	ZINC000095910001	291074279	/nfs/dbraw/zinc/07/42/79/291074279.db2.gz	VAYFTJRZFXLRHF-MEELVIRWSA-N	-1	3	358.434	3.942	1	30	biogenic,in-vitro	FHEFHM
N#C[C@@H](Cc1ccc([O-])c(I)c1)c1ccc(O)cc1	ZINC000040976384	205086470	/nfs/dbraw/zinc/08/64/70/205086470.db2.gz	FGZXJRCRNOUJKX-GFCCVEGCSA-N	-1	3	365.170	3.552	1	30		FHEFHM
C[N@H+](CCCCCCCCC(=O)N([O-])CCC(=O)[O-])Cc1ccccc1	ZINC000058568987	205277323	/nfs/dbraw/zinc/27/73/23/205277323.db2.gz	XNCFCMKTRWAIFH-UHFFFAOYSA-N	-1	3	364.486	3.542	1	30		FHEFHM
C[N@@H+](CCCCCCCCC(=O)N([O-])CCC(=O)[O-])Cc1ccccc1	ZINC000058568987	205277325	/nfs/dbraw/zinc/27/73/25/205277325.db2.gz	XNCFCMKTRWAIFH-UHFFFAOYSA-N	-1	3	364.486	3.542	1	30		FHEFHM
C=C(C)CCc1c([O-])cc(OC)c(C(=O)[C@@H]2O[C@H]2c2ccc(O)cc2)c1O	ZINC000095099517	291074261	/nfs/dbraw/zinc/07/42/61/291074261.db2.gz	CIUPMWDDTVGBLH-SFTDATJTSA-N	-1	3	370.401	3.644	1	30	biogenic,in-vitro	FHEFHM
N#CC(=C([O-])C(=NN)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000005722409	204222019	/nfs/dbraw/zinc/22/20/19/204222019.db2.gz	WZZDCVFKWCYXCM-QPZCEUDHSA-N	-1	3	371.227	3.792	1	30		FHEFHM
COc1ccc2c(c1)N(CCCCCC(=O)N[O-])C(=O)c1ccccc1O2	ZINC000036475420	205016705	/nfs/dbraw/zinc/01/67/05/205016705.db2.gz	YMRYRWKPRPVHPZ-UHFFFAOYSA-N	-1	3	370.405	3.514	1	30		FHEFHM
CCCCCCCCCS(=O)(=O)[N-]/N=C\c1cccc([N+](=O)[O-])c1	ZINC000070725465	520029996	/nfs/dbraw/zinc/02/99/96/520029996.db2.gz	WEPPRKDCHDCPTB-VKAVYKQESA-N	-1	3	355.460	3.599	1	30		FHEFHM
N#CC(=C([O-])C(=NN)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000005722408	204222513	/nfs/dbraw/zinc/22/25/13/204222513.db2.gz	WZZDCVFKWCYXCM-ILWUXDPISA-N	-1	3	371.227	3.792	1	30		FHEFHM
CC(C)=CC[C@@H](C(=O)OC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000033833075	291075349	/nfs/dbraw/zinc/07/53/49/291075349.db2.gz	ONHFNYWEQMOYLU-CYBMUJFWSA-N	-1	3	370.401	3.843	1	30	biogenic,in-vitro	FHEFHM
CC(C)=CC[C@@H](C(=O)OC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000033833075	291075352	/nfs/dbraw/zinc/07/53/52/291075352.db2.gz	ONHFNYWEQMOYLU-CYBMUJFWSA-N	-1	3	370.401	3.843	1	30	biogenic,in-vitro	FHEFHM
C=C(C)CCc1c([O-])cc(OC)c(C(=O)[C@H]2O[C@@H]2c2ccc(O)cc2)c1O	ZINC000095099519	291074251	/nfs/dbraw/zinc/07/42/51/291074251.db2.gz	CIUPMWDDTVGBLH-NHCUHLMSSA-N	-1	3	370.401	3.644	1	30	biogenic,in-vitro	FHEFHM
N#C[C@H](Cc1ccc([O-])c(I)c1)c1ccc(O)cc1	ZINC000040976382	205086588	/nfs/dbraw/zinc/08/65/88/205086588.db2.gz	FGZXJRCRNOUJKX-LBPRGKRZSA-N	-1	3	365.170	3.552	1	30		FHEFHM
CC1=C(CC(=O)N[O-])c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1	ZINC000101407397	209225222	/nfs/dbraw/zinc/22/52/22/209225222.db2.gz	XVRYTKWXGRLHNF-HPMURQQHSA-N	-1	3	371.433	3.786	1	30		FHEFHM
CC1=C(CC(=O)N[O-])c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1	ZINC000013888114	207490395	/nfs/dbraw/zinc/49/03/95/207490395.db2.gz	XVRYTKWXGRLHNF-XWZNCCASSA-N	-1	3	371.433	3.786	1	30		FHEFHM
CCCCCCCCc1cccc(NC[C@H]([NH3+])CCP(=O)([O-])[O-])c1	ZINC000038152239	208199456	/nfs/dbraw/zinc/19/94/56/208199456.db2.gz	IOUZDCFTAPUCET-QGZVFWFLSA-N	-1	3	356.447	3.897	1	30		FHEFHM
Cn1cc(-c2ccc3c(c2)CC/C3=N\[O-])c(-c2ccc3c(cnn3C)c2)n1	ZINC000040974202	208277892	/nfs/dbraw/zinc/27/78/92/208277892.db2.gz	NENZYDCQHVOYQA-LYBHJNIJSA-N	-1	3	357.417	3.765	1	30		FHEFHM
CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CCC(=O)[O-])cc1	ZINC000095598305	209084098	/nfs/dbraw/zinc/08/40/98/209084098.db2.gz	YHRDKNCJARLDDZ-FQEVSTJZSA-N	-1	3	364.486	3.947	1	30		FHEFHM
C=C(C)CCc1c([O-])cc(OC)c(C(=O)[C@@H]2O[C@@H]2c2ccc(O)cc2)c1O	ZINC000095099521	291073872	/nfs/dbraw/zinc/07/38/72/291073872.db2.gz	CIUPMWDDTVGBLH-RTWAWAEBSA-N	-1	3	370.401	3.644	1	30	biogenic,in-vitro	FHEFHM
CC(C)=CC[C@@](C)(OC(=O)C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000059587854	291075334	/nfs/dbraw/zinc/07/53/34/291075334.db2.gz	KBRPSBNVJCZENX-OAQYLSRUSA-N	-1	3	372.417	3.717	1	30	biogenic,in-vitro	FHEFHM
CC(C)=CC[C@@](C)(OC(=O)C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000059587854	291075336	/nfs/dbraw/zinc/07/53/36/291075336.db2.gz	KBRPSBNVJCZENX-OAQYLSRUSA-N	-1	3	372.417	3.717	1	30	biogenic,in-vitro	FHEFHM
[O-]/N=C1\CCc2cc(-c3cn([C@H]4CCC[C@@H]4O)nc3-c3ccncc3)ccc21	ZINC000034660146	208105680	/nfs/dbraw/zinc/10/56/80/208105680.db2.gz	STYRMQOOVKCOCM-XNGVZFRJSA-N	-1	3	374.444	3.823	1	30		FHEFHM
C=C1[C@H](C)CC[C@@]2(C)c3c(OC)c([O-])c(C(C)(C)O)c(O)c3C(=O)C[C@H]12	ZINC000033832626	291074674	/nfs/dbraw/zinc/07/46/74/291074674.db2.gz	NHLQPIOUCQBSFL-NNJUXLKUSA-N	-1	3	360.450	3.780	1	30	biogenic,in-vitro	FHEFHM
C=C[C@H](c1ccccc1)C1(O)c2cccc([O-])c2C(=O)c2c(O)cccc21	ZINC000005853157	210104966	/nfs/dbraw/zinc/10/49/66/210104966.db2.gz	OQOLQTJRBOLEFT-OAHLLOKOSA-N	-1	3	358.393	3.848	1	30		FHEFHM
Cc1ccc2c(c1)/C(=C1/Nc3ccc(Br)cc3/C1=N\[O-])C(=O)N2	ZINC000064732168	212042542	/nfs/dbraw/zinc/04/25/42/212042542.db2.gz	WILNUONGCOKEIM-BAXAEGEVSA-N	-1	3	370.206	3.725	1	30		FHEFHM
CC1=CC(=O)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]2[C@@H](OC(=O)c2ccc([O-])cc2)C1	ZINC000015052209	291076027	/nfs/dbraw/zinc/07/60/27/291076027.db2.gz	WKEKWZCNKDYAGM-HVJHZFLKSA-N	-1	3	372.461	3.640	1	30	biogenic,in-vitro	FHEFHM
Cn1ccc2ccc3c4[nH]c5cc(C#N)ccc5c4c4c(c3c21)C(=O)[N-]C4=O	ZINC000013534963	211038117	/nfs/dbraw/zinc/03/81/17/211038117.db2.gz	HZYXPGRTGHXHTP-UHFFFAOYSA-N	-1	3	364.364	3.721	1	30		FHEFHM
CC1(C)COc2c(Cl)cc([C@H]3[C@H](C(=O)N[O-])[C@@H]3c3ccccc3)cc2O1	ZINC000103251553	222329284	/nfs/dbraw/zinc/32/92/84/222329284.db2.gz	OPVIMRICNKUKOR-BRWVUGGUSA-N	-1	3	373.836	3.892	1	30		FHEFHM
CCOP(=O)(CCCN([O-])C(=O)CCCc1ccccc1)OCC	ZINC000103301475	222333285	/nfs/dbraw/zinc/33/32/85/222333285.db2.gz	VANBSTANGRWSCU-UHFFFAOYSA-N	-1	3	357.387	3.883	1	30		FHEFHM
CC1(C)CC(=O)C2=C(C1)NC(=O)N[C@H]2c1cc2ccccc2[n-]c1=S	ZINC000103283184	222332383	/nfs/dbraw/zinc/33/23/83/222332383.db2.gz	SCUUASFGPMHGAZ-INIZCTEOSA-N	-1	3	353.447	3.894	1	30		FHEFHM
Cc1ccc(S(=O)(=O)[N-]c2ccc3snc(/N=C/N(C)C)c3c2)cc1	ZINC000101501655	222276277	/nfs/dbraw/zinc/27/62/77/222276277.db2.gz	VLWVTYHKCATYLC-WOJGMQOQSA-N	-1	3	374.491	3.627	1	30		FHEFHM
C/C=C(\C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000033831177	291073875	/nfs/dbraw/zinc/07/38/75/291073875.db2.gz	ZGQONWTUIANWFM-QJXUFPCYSA-N	-1	3	370.401	3.638	1	30	biogenic,in-vitro	FHEFHM
C/C=C(\C)C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000033831177	291073876	/nfs/dbraw/zinc/07/38/76/291073876.db2.gz	ZGQONWTUIANWFM-QJXUFPCYSA-N	-1	3	370.401	3.638	1	30	biogenic,in-vitro	FHEFHM
CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/[O-]	ZINC000101393876	222273305	/nfs/dbraw/zinc/27/33/05/222273305.db2.gz	VLZBNNUEXCARSV-JCMHNJIXSA-N	-1	3	351.362	3.873	1	30		FHEFHM
O=C(Cc1ccc2c(c1)C(=O)c1ccccc1CO2)N([O-])C1CCCCC1	ZINC000013745508	220091867	/nfs/dbraw/zinc/09/18/67/220091867.db2.gz	VWYUUGMRWGZFPM-UHFFFAOYSA-N	-1	3	365.429	3.903	1	30		FHEFHM
Cc1cccc2c1NC(=O)/C2=C1\Nc2ccc(Br)cc2\C1=N/[O-]	ZINC000102773434	222307694	/nfs/dbraw/zinc/30/76/94/222307694.db2.gz	YJELEODMGMPMCX-DTYMOMKHSA-N	-1	3	370.206	3.725	1	30		FHEFHM
Cc1c([O-])cc2c(c1O)C(=O)C1=C(C2=O)C2C=C(C)CC[C@H]2C(C)(C)O1	ZINC000014612218	560222938	/nfs/dbraw/zinc/22/29/38/560222938.db2.gz	GTEXXGIEZVKSLH-WCQYABFASA-N	-1	3	354.402	3.821	1	30	in-vitro	FHEFHM
O=C(N[O-])[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc2ncc(C(F)(F)F)nc2c1	ZINC000103251597	222329134	/nfs/dbraw/zinc/32/91/34/222329134.db2.gz	FVRYCOHXUXYZCE-BRWVUGGUSA-N	-1	3	373.334	3.651	1	30		FHEFHM
CC(C)C[C@H](C(=O)N[O-])C(=O)N(CCCCc1ccccc1)CC(C)C	ZINC000035269434	220774079	/nfs/dbraw/zinc/77/40/79/220774079.db2.gz	DGXKMNLXKGTUJY-LJQANCHMSA-N	-1	3	362.514	3.662	1	30		FHEFHM
Cc1c[nH]c(-c2ccc([C@H]3[C@H](C(=O)N[O-])[C@@H]3c3ccccc3)cc2F)n1	ZINC000103251638	222329779	/nfs/dbraw/zinc/32/97/79/222329779.db2.gz	FGLFPBNDHWBRRY-KZNAEPCWSA-N	-1	3	351.381	3.527	1	30		FHEFHM