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([O-])C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1	ZINC000040414542	205070033	/nfs/dbraw/zinc/07/00/33/205070033.db2.gz	BUZBVOKDNAZIIM-UHFFFAOYSA-N	-1	3	368.458	4.385	10	0		FIAEHM
Cc1cccc(Nc2ncnc([N-]c3nc4c(cccc4C)s3)c2N)n1	ZINC000040685605	205076207	/nfs/dbraw/zinc/07/62/07/205076207.db2.gz	XFUGMTAJXKHXCG-UHFFFAOYSA-N	-1	3	363.450	4.168	10	0		FIAEHM
COc1cccc(Nc2ncnc([N-]c3nc4ccccc4s3)c2N)c1	ZINC000040688026	205075309	/nfs/dbraw/zinc/07/53/09/205075309.db2.gz	CPKPEKKNCGMODZ-UHFFFAOYSA-N	-1	3	364.434	4.164	10	0		FIAEHM
Cc1ccc2nc([N-]c3ncnc(Nc4cccc(C)n4)c3N)sc2c1	ZINC000040685608	205075480	/nfs/dbraw/zinc/07/54/80/205075480.db2.gz	BSHUQCHYGKFSOR-UHFFFAOYSA-N	-1	3	363.450	4.168	10	0		FIAEHM
COc1ccc(Nc2ncnc([N-]c3nc4ccccc4s3)c2N)cc1	ZINC000040761031	205080275	/nfs/dbraw/zinc/08/02/75/205080275.db2.gz	UGVOODZYUNSACJ-UHFFFAOYSA-N	-1	3	364.434	4.164	10	0		FIAEHM
Cc1ccc2nc([N-]c3ncnc(-n4cnc5ccccc54)c3N)sc2c1	ZINC000040783646	205081988	/nfs/dbraw/zinc/08/19/88/205081988.db2.gz	FYRKSCFLHKTNGE-UHFFFAOYSA-N	-1	3	373.445	4.059	10	0		FIAEHM
COc1cc2occ(-c3ccc(O)cc3)c(=O)c2c([O-])c1CC=C(C)C	ZINC000005854502	204228292	/nfs/dbraw/zinc/22/82/92/204228292.db2.gz	WLPHLDLTTPUDSI-UHFFFAOYSA-N	-1	3	352.386	4.389	10	0	endogenous,in-man	FIAEHM
Cc1ccc(NC(=O)c2cnc3c(cccc3C(F)(F)F)c2[O-])c(C)c1	ZINC000040177007	205061667	/nfs/dbraw/zinc/06/16/67/205061667.db2.gz	YDNYAMSDBOPGOX-UHFFFAOYSA-N	-1	3	360.335	4.416	10	0		FIAEHM
c1c(-c2nnn[n-]2)sc2cncc(Nc3ccc(-c4ccccc4)cn3)c12	ZINC000202091321	206335838	/nfs/dbraw/zinc/33/58/38/206335838.db2.gz	CACIZXGFMSGXFW-UHFFFAOYSA-N	-1	3	371.429	4.282	10	0		FIAEHM
Cc1ncc(-c2ccc(C)c(S(=O)(=O)[N-]c3cc(F)ccc3F)c2)o1	ZINC000021032372	570967149	/nfs/dbraw/zinc/96/71/49/570967149.db2.gz	NKTQGKWPDSCBLA-UHFFFAOYSA-N	-1	3	364.373	4.037	10	0		FIAEHM
Cc1ccccc1-n1ncc2c1nc(SCc1ccc(F)cc1)[n-]c2=O	ZINC000009522246	204372227	/nfs/dbraw/zinc/37/22/27/204372227.db2.gz	NCRJTBAVRNMMCZ-UHFFFAOYSA-N	-1	3	366.421	4.261	10	0		FIAEHM
CCc1ccc(NC(=O)c2cnc3c(cccc3C(F)(F)F)c2[O-])cc1	ZINC000040177003	205062156	/nfs/dbraw/zinc/06/21/56/205062156.db2.gz	GVNHOFGBGUBHQX-UHFFFAOYSA-N	-1	3	360.335	4.362	10	0		FIAEHM
O=C(Nc1ccccc1C(F)(F)F)c1c[n-]c2cc(Cl)ccc2c1=O	ZINC000041056027	205087951	/nfs/dbraw/zinc/08/79/51/205087951.db2.gz	JGMDNHKIRMSHBV-UHFFFAOYSA-N	-1	3	366.726	4.453	10	0		FIAEHM
O=C(Nc1ccccc1C(F)(F)F)c1cnc2cc(Cl)ccc2c1[O-]	ZINC000041056027	205087953	/nfs/dbraw/zinc/08/79/53/205087953.db2.gz	JGMDNHKIRMSHBV-UHFFFAOYSA-N	-1	3	366.726	4.453	10	0		FIAEHM
CCn1c(-c2cc(OC)ccc2OC)cs/c1=N\c1cccc([O-])c1	ZINC000005752763	206197653	/nfs/dbraw/zinc/19/76/53/206197653.db2.gz	NPBNYNMMHRSKJA-VXPUYCOJSA-N	-1	3	356.447	4.192	10	0		FIAEHM
O=C(c1c[n-]c2cc(C(F)(F)F)ccc2c1=O)N1CCCc2ccccc21	ZINC000041055854	136120643	/nfs/dbraw/zinc/12/06/43/136120643.db2.gz	MEPONPAJNJIBGN-UHFFFAOYSA-N	-1	3	372.346	4.140	10	0		FIAEHM
O=C(c1cnc2cc(C(F)(F)F)ccc2c1[O-])N1CCCc2ccccc21	ZINC000041055854	136120644	/nfs/dbraw/zinc/12/06/44/136120644.db2.gz	MEPONPAJNJIBGN-UHFFFAOYSA-N	-1	3	372.346	4.140	10	0		FIAEHM
Cc1nc([C@@H]2CCCN(C(=O)c3cc([O-])ccc3Cl)C2)sc1C	ZINC000408013138	1088781608	/nfs/dbraw/zinc/78/16/08/1088781608.db2.gz	AJOOLLYJUZZMJL-GFCCVEGCSA-N	-1	3	350.871	4.139	10	0		FIAEHM
COc1cccc(-c2cc(=O)[n-]c(N3c4ccc(F)cc4CC[C@@H]3C)n2)c1	ZINC000057341659	537061926	/nfs/dbraw/zinc/06/19/26/537061926.db2.gz	XRQLUFCWNHAVAY-ZDUSSCGKSA-N	-1	3	365.408	4.057	10	0		FIAEHM
CCc1cc(=O)[n-]c(-c2ccc(N3CC=C(c4cccs4)CC3)nc2)n1	ZINC000301289679	1106982310	/nfs/dbraw/zinc/98/23/10/1106982310.db2.gz	OHMDLMGILKITPG-UHFFFAOYSA-N	-1	3	364.474	4.162	10	0		FIAEHM
CCOc1c(Cl)cc(CNCc2ccc(C(=O)[O-])cc2)cc1Cl	ZINC000010475233	204397081	/nfs/dbraw/zinc/39/70/81/204397081.db2.gz	VAZIVLGEQBMMLB-UHFFFAOYSA-N	-1	3	354.233	4.380	10	0		FIAEHM
Nc1c([N-]c2nccs2)ncnc1Nc1cc(Cl)ccc1Cl	ZINC000040778127	205081297	/nfs/dbraw/zinc/08/12/97/205081297.db2.gz	QMKPUNQJCZLQTD-UHFFFAOYSA-N	-1	3	353.238	4.309	10	0		FIAEHM
O=C(Nc1cc(Br)ccc1Br)c1ccc([O-])cc1	ZINC000042582555	205097599	/nfs/dbraw/zinc/09/75/99/205097599.db2.gz	NSFNLJZHUGXBKP-UHFFFAOYSA-N	-1	3	371.028	4.170	10	0		FIAEHM
O=C(c1cnc2c(cccc2C(F)(F)F)c1[O-])N1CCCc2ccccc21	ZINC000040177005	136119547	/nfs/dbraw/zinc/11/95/47/136119547.db2.gz	ZKICGLQDXRYZLX-UHFFFAOYSA-N	-1	3	372.346	4.140	10	0		FIAEHM
Cc1cc(C)cc(NC(=O)c2c[n-]c3cc(C(F)(F)F)ccc3c2=O)c1	ZINC000041055834	205087238	/nfs/dbraw/zinc/08/72/38/205087238.db2.gz	NWBLZKWAQJCZLG-UHFFFAOYSA-N	-1	3	360.335	4.416	10	0		FIAEHM
Cc1cc(C)cc(NC(=O)c2cnc3cc(C(F)(F)F)ccc3c2[O-])c1	ZINC000041055834	205087239	/nfs/dbraw/zinc/08/72/39/205087239.db2.gz	NWBLZKWAQJCZLG-UHFFFAOYSA-N	-1	3	360.335	4.416	10	0		FIAEHM
COc1ccc([C@H](NCc2ccccc2)[C@@H](C(=O)[O-])c2ccccc2)cc1	ZINC000053995128	205197268	/nfs/dbraw/zinc/19/72/68/205197268.db2.gz	NTADNKNSCSRGLL-VXKWHMMOSA-N	-1	3	361.441	4.395	10	0		FIAEHM
O=C1[N-]C(=O)C(=Cc2ccc(OCCc3ccccc3)cc2Cl)S1	ZINC000096282278	209149860	/nfs/dbraw/zinc/14/98/60/209149860.db2.gz	POQGXXUFSMAEBW-YBEGLDIGSA-N	-1	3	359.834	4.285	10	0		FIAEHM
Cc1ccc2nc([N-]c3ncnc(N4CCCCCC4)c3N)sc2c1	ZINC000040725547	208265433	/nfs/dbraw/zinc/26/54/33/208265433.db2.gz	APRDQNRWBFPNPI-UHFFFAOYSA-N	-1	3	354.483	4.101	10	0		FIAEHM
Nc1c([N-]c2nc3ccccc3s2)ncnc1Nc1cc(F)ccc1F	ZINC000040761169	208269055	/nfs/dbraw/zinc/26/90/55/208269055.db2.gz	KYNLUJSKHWMMQF-UHFFFAOYSA-N	-1	3	370.388	4.434	10	0		FIAEHM
Cc1c(Cl)ccc2c(=O)c(C(=O)N3CCCc4ccccc43)c[n-]c12	ZINC000040359387	136119711	/nfs/dbraw/zinc/11/97/11/136119711.db2.gz	UYUYRCREKYAWLQ-UHFFFAOYSA-N	-1	3	352.821	4.083	10	0		FIAEHM
Cc1sc(-n2cccc2CNCc2ccc(F)cc2)c(C(=O)[O-])c1C	ZINC000006750830	207160215	/nfs/dbraw/zinc/16/02/15/207160215.db2.gz	RUHUZYFPMLOYAU-UHFFFAOYSA-N	-1	3	358.438	4.283	10	0		FIAEHM
Nc1c([N-]c2nc3ccccc3s2)ncnc1Nc1ccc(F)cc1F	ZINC000040761171	208268673	/nfs/dbraw/zinc/26/86/73/208268673.db2.gz	FAHYPKISTPMEAR-UHFFFAOYSA-N	-1	3	370.388	4.434	10	0		FIAEHM
CC(C)CC[C@@H](C)[N-]S(=O)(=O)c1ccc(Br)cc1Cl	ZINC000070135720	221331939	/nfs/dbraw/zinc/33/19/39/221331939.db2.gz	UKKIAINTSPBAGR-SNVBAGLBSA-N	-1	3	368.724	4.206	10	0		FIAEHM
Cc1cccc(-n2ncc3c2nc(SCc2ccccc2)[n-]c3=O)c1C	ZINC000009521660	207276189	/nfs/dbraw/zinc/27/61/89/207276189.db2.gz	XBNZFGTVZKXAJE-UHFFFAOYSA-N	-1	3	362.458	4.430	10	0		FIAEHM
CCOC(=O)c1cc([O-])c2c(OC(C)C)ccc(Br)c2c1	ZINC000034537582	208105757	/nfs/dbraw/zinc/10/57/57/208105757.db2.gz	LLQBMOCNAQNASG-UHFFFAOYSA-N	-1	3	353.212	4.272	10	0		FIAEHM
Nc1c([N-]c2nccs2)ncnc1Nc1cc(Cl)cc(Cl)c1	ZINC000040701000	208262412	/nfs/dbraw/zinc/26/24/12/208262412.db2.gz	ADHNQPNLBNSAAW-UHFFFAOYSA-N	-1	3	353.238	4.309	10	0		FIAEHM
Nc1c([N-]c2nc3ccccc3s2)ncnc1Nc1ccc(F)cc1	ZINC000040761029	208268082	/nfs/dbraw/zinc/26/80/82/208268082.db2.gz	LFCBPVJEXBBGES-UHFFFAOYSA-N	-1	3	352.398	4.295	10	0		FIAEHM
Nc1c([N-]c2nc3ccccc3s2)ncnc1Nc1cccnc1Cl	ZINC000040761215	208268109	/nfs/dbraw/zinc/26/81/09/208268109.db2.gz	WAGBDJMAOIIWPD-UHFFFAOYSA-N	-1	3	369.841	4.204	10	0		FIAEHM
CCc1ccccc1NC(=O)c1c[n-]c2cc(C(F)(F)F)ccc2c1=O	ZINC000041055850	208281248	/nfs/dbraw/zinc/28/12/48/208281248.db2.gz	XGIZDUZATFZXNW-UHFFFAOYSA-N	-1	3	360.335	4.362	10	0		FIAEHM
CCc1ccccc1NC(=O)c1cnc2cc(C(F)(F)F)ccc2c1[O-]	ZINC000041055850	208281253	/nfs/dbraw/zinc/28/12/53/208281253.db2.gz	XGIZDUZATFZXNW-UHFFFAOYSA-N	-1	3	360.335	4.362	10	0		FIAEHM
COc1ccc(-c2cc(=O)[n-]c(N3c4ccc(F)cc4CC[C@H]3C)n2)cc1	ZINC000057341795	132376447	/nfs/dbraw/zinc/37/64/47/132376447.db2.gz	QDXNTXASOTXPDW-CYBMUJFWSA-N	-1	3	365.408	4.057	10	0		FIAEHM
Cc1cccc(-n2ncc3c2nc(SCc2ccc(F)cc2)[n-]c3=O)c1	ZINC000009522489	207275525	/nfs/dbraw/zinc/27/55/25/207275525.db2.gz	CWVWPHJVNBIHFC-UHFFFAOYSA-N	-1	3	366.421	4.261	10	0		FIAEHM
O=C(Nc1ccc(F)cc1F)c1cnc2c(cccc2C(F)(F)F)c1[O-]	ZINC000040176999	208242616	/nfs/dbraw/zinc/24/26/16/208242616.db2.gz	KPHCSTIMSGOOKZ-UHFFFAOYSA-N	-1	3	368.261	4.077	10	0		FIAEHM
Cc1ccc(Nc2ncnc([N-]c3nc4ccc(C)cc4s3)c2N)nc1	ZINC000040783605	208269730	/nfs/dbraw/zinc/26/97/30/208269730.db2.gz	RUDCZCZVMOMVOT-UHFFFAOYSA-N	-1	3	363.450	4.168	10	0		FIAEHM
O=C(Nc1nc(-c2ccccc2)cs1)c1c[n-]c2c(F)cccc2c1=O	ZINC000041055601	208280932	/nfs/dbraw/zinc/28/09/32/208280932.db2.gz	OYOBKOXPYOSMRG-UHFFFAOYSA-N	-1	3	365.389	4.043	10	0		FIAEHM
O=C(Nc1nc(-c2ccccc2)cs1)c1cnc2c(F)cccc2c1[O-]	ZINC000041055601	208280939	/nfs/dbraw/zinc/28/09/39/208280939.db2.gz	OYOBKOXPYOSMRG-UHFFFAOYSA-N	-1	3	365.389	4.043	10	0		FIAEHM
O=C1[N-]C(=O)C(=Cc2ccccc2OCc2ccc(F)cc2Cl)S1	ZINC000096507815	209154322	/nfs/dbraw/zinc/15/43/22/209154322.db2.gz	WMYHJIYPQYXLJJ-VIZOYTHASA-N	-1	3	363.797	4.382	10	0		FIAEHM
CCOc1c([O-])ccc2c(=O)n(-c3ccc(Cl)cc3)c(C(C)C)nc21	ZINC000039124348	208207585	/nfs/dbraw/zinc/20/75/85/208207585.db2.gz	LPDQBTTWTDJMNH-UHFFFAOYSA-N	-1	3	358.825	4.267	10	0		FIAEHM
Cc1cccc(NC(=O)c2c[n-]c3cc(C(F)(F)F)ccc3c2=O)c1C	ZINC000041055856	208281296	/nfs/dbraw/zinc/28/12/96/208281296.db2.gz	MMIGFCJNSDQVJC-UHFFFAOYSA-N	-1	3	360.335	4.416	10	0		FIAEHM
Cc1cccc(NC(=O)c2cnc3cc(C(F)(F)F)ccc3c2[O-])c1C	ZINC000041055856	208281298	/nfs/dbraw/zinc/28/12/98/208281298.db2.gz	MMIGFCJNSDQVJC-UHFFFAOYSA-N	-1	3	360.335	4.416	10	0		FIAEHM
O=C(Nc1ccc(Cl)cc1Cl)c1c[n-]c2ccc(F)cc2c1=O	ZINC000032606399	208034164	/nfs/dbraw/zinc/03/41/64/208034164.db2.gz	NWXXOHLLHFNQCI-UHFFFAOYSA-N	-1	3	351.164	4.226	10	0		FIAEHM
O=C(Nc1ccc(Cl)cc1Cl)c1cnc2ccc(F)cc2c1[O-]	ZINC000032606399	208034170	/nfs/dbraw/zinc/03/41/70/208034170.db2.gz	NWXXOHLLHFNQCI-UHFFFAOYSA-N	-1	3	351.164	4.226	10	0		FIAEHM
COC(=O)c1c([N-]C(=O)C(F)(F)F)sc(C)c1-c1ccc(F)cc1	ZINC000041011290	208278990	/nfs/dbraw/zinc/27/89/90/208278990.db2.gz	NYMVZAISKOQGIZ-UHFFFAOYSA-N	-1	3	361.316	4.150	10	0		FIAEHM
Cc1cccc2sc([N-]c3ncnc(N4CCCCCC4)c3N)nc21	ZINC000040725545	208265120	/nfs/dbraw/zinc/26/51/20/208265120.db2.gz	IVOWYFPJZIYMSA-UHFFFAOYSA-N	-1	3	354.483	4.101	10	0		FIAEHM
Nc1c([N-]c2nc3ccccc3s2)ncnc1Nc1ccc(Cl)cn1	ZINC000040760995	208268059	/nfs/dbraw/zinc/26/80/59/208268059.db2.gz	FQDSTYLASPVDLS-UHFFFAOYSA-N	-1	3	369.841	4.204	10	0		FIAEHM
O=C(Nc1cccc(Cl)c1)c1c[n-]c2cc(C(F)(F)F)ccc2c1=O	ZINC000041055830	208281054	/nfs/dbraw/zinc/28/10/54/208281054.db2.gz	OOFXZWIFRFNZAG-UHFFFAOYSA-N	-1	3	366.726	4.453	10	0		FIAEHM
O=C(Nc1cccc(Cl)c1)c1cnc2cc(C(F)(F)F)ccc2c1[O-]	ZINC000041055830	208281058	/nfs/dbraw/zinc/28/10/58/208281058.db2.gz	OOFXZWIFRFNZAG-UHFFFAOYSA-N	-1	3	366.726	4.453	10	0		FIAEHM
CC(=O)c1ccc(NC(=O)c2cnc3c(cccc3C(F)(F)F)c2[O-])cc1	ZINC000040176973	208242233	/nfs/dbraw/zinc/24/22/33/208242233.db2.gz	VODXKMAJTUCDLQ-UHFFFAOYSA-N	-1	3	374.318	4.002	10	0		FIAEHM
Cc1ccc2nc([N-]c3ncnc(N4CCc5ccccc54)c3N)sc2c1	ZINC000040687385	208262504	/nfs/dbraw/zinc/26/25/04/208262504.db2.gz	DWENOCDGHBJNFB-UHFFFAOYSA-N	-1	3	374.473	4.415	10	0		FIAEHM
Nc1c([N-]c2nccs2)ncnc1Nc1ccc(C(F)(F)F)cc1	ZINC000040780944	208270010	/nfs/dbraw/zinc/27/00/10/208270010.db2.gz	WOPCCVMFTGBJDU-UHFFFAOYSA-N	-1	3	352.345	4.021	10	0		FIAEHM
CC(=O)c1cccc(NC(=O)c2c[n-]c3cc(C(F)(F)F)ccc3c2=O)c1	ZINC000041055915	208280910	/nfs/dbraw/zinc/28/09/10/208280910.db2.gz	YCLPILBTPYBXOT-UHFFFAOYSA-N	-1	3	374.318	4.002	10	0		FIAEHM
CC(=O)c1cccc(NC(=O)c2cnc3cc(C(F)(F)F)ccc3c2[O-])c1	ZINC000041055915	208280914	/nfs/dbraw/zinc/28/09/14/208280914.db2.gz	YCLPILBTPYBXOT-UHFFFAOYSA-N	-1	3	374.318	4.002	10	0		FIAEHM
[O-]c1cc(O)ccc1-c1nn(-c2cc(F)ccc2F)c2cc(O)ccc21	ZINC000013586331	210233056	/nfs/dbraw/zinc/23/30/56/210233056.db2.gz	IRDQVQSLLZJRMS-UHFFFAOYSA-N	-1	3	354.312	4.088	10	0		FIAEHM
Cc1cccc(-c2cc(=O)[n-]c(Nc3ccc(Br)cc3F)n2)c1	ZINC000057341473	210208989	/nfs/dbraw/zinc/20/89/89/210208989.db2.gz	PNNZDHPINDVPSB-UHFFFAOYSA-N	-1	3	374.213	4.391	10	0		FIAEHM
Cc1ccc(-c2cc(=O)[n-]c(NCc3ccc(C(F)(F)F)cc3)n2)cc1	ZINC000057342144	210208644	/nfs/dbraw/zinc/20/86/44/210208644.db2.gz	XPMQAQHKYPVBJN-UHFFFAOYSA-N	-1	3	359.351	4.376	10	0		FIAEHM
COc1cccc(-c2cc(=O)[n-]c(Nc3ccc(C(F)(F)F)cc3)n2)c1	ZINC000057341621	210208920	/nfs/dbraw/zinc/20/89/20/210208920.db2.gz	FEWXTYFOTWHZHW-UHFFFAOYSA-N	-1	3	361.323	4.208	10	0		FIAEHM
COc1ccc(-c2cc(=O)[n-]c(N3c4ccc(F)cc4CC[C@@H]3C)n2)cc1	ZINC000057341800	132376428	/nfs/dbraw/zinc/37/64/28/132376428.db2.gz	QDXNTXASOTXPDW-ZDUSSCGKSA-N	-1	3	365.408	4.057	10	0		FIAEHM
Cc1ccc(-c2cc(=O)[n-]c(Nc3ccccc3Br)n2)cc1	ZINC000057341504	210209866	/nfs/dbraw/zinc/20/98/66/210209866.db2.gz	CICLYRWORSJKSC-UHFFFAOYSA-N	-1	3	356.223	4.251	10	0		FIAEHM
COc1ccc(-c2cc(=O)[n-]c(Nc3ccc(C(F)(F)F)cc3)n2)cc1	ZINC000057341759	210209478	/nfs/dbraw/zinc/20/94/78/210209478.db2.gz	WWRCPUPOGZJUAB-UHFFFAOYSA-N	-1	3	361.323	4.208	10	0		FIAEHM
Cc1ccc(NC(=O)c2c[n-]c3cc(C(F)(F)F)ccc3c2=O)c(C)c1	ZINC000041055862	211767733	/nfs/dbraw/zinc/76/77/33/211767733.db2.gz	FWLFWHLHDNMWED-UHFFFAOYSA-N	-1	3	360.335	4.416	10	0		FIAEHM
Cc1ccc(NC(=O)c2cnc3cc(C(F)(F)F)ccc3c2[O-])c(C)c1	ZINC000041055862	211767737	/nfs/dbraw/zinc/76/77/37/211767737.db2.gz	FWLFWHLHDNMWED-UHFFFAOYSA-N	-1	3	360.335	4.416	10	0		FIAEHM
CC[C@@H](CN(C)Cc1ccccc1)Nc1cc(C(=O)[O-])c2ccccc2n1	ZINC000021715258	211320036	/nfs/dbraw/zinc/32/00/36/211320036.db2.gz	UMBZKJMSFRCDQI-KRWDZBQOSA-N	-1	3	363.461	4.256	10	0		FIAEHM
COc1ccc(N2C(=N)S/C(=C\c3cc(Cl)ccc3[O-])C2=O)cc1	ZINC000015053578	211117402	/nfs/dbraw/zinc/11/74/02/211117402.db2.gz	UEMKMERZNSQHKU-ZMMCEODWSA-N	-1	3	360.822	4.110	10	0		FIAEHM
Cc1ccc(CSc2nc3c(cnn3-c3ccccc3C)c(=O)[n-]2)cc1	ZINC000009522255	210839794	/nfs/dbraw/zinc/83/97/94/210839794.db2.gz	HHXRSFGZVLRDQI-UHFFFAOYSA-N	-1	3	362.458	4.430	10	0		FIAEHM
COc1cccc(-c2cc(=O)[n-]c(N3c4ccc(F)cc4CC[C@H]3C)n2)c1	ZINC000057341657	537062002	/nfs/dbraw/zinc/06/20/02/537062002.db2.gz	XRQLUFCWNHAVAY-CYBMUJFWSA-N	-1	3	365.408	4.057	10	0		FIAEHM
Cc1nc([C@@H]2CCCN2Cc2nc3c4ccccc4oc3c(=O)[n-]2)cs1	ZINC000330233786	1090877380	/nfs/dbraw/zinc/87/73/80/1090877380.db2.gz	SHJOXUQPIVKNEC-AWEZNQCLSA-N	-1	3	366.446	4.184	10	0		FIAEHM
Cc1ccccc1CSc1nc2c(cnn2-c2ccccc2C)c(=O)[n-]1	ZINC000009522250	210839502	/nfs/dbraw/zinc/83/95/02/210839502.db2.gz	IUNYYQVTHCPEGS-UHFFFAOYSA-N	-1	3	362.458	4.430	10	0		FIAEHM
Cc1cc(Nc2nc(-c3ccccc3)cc(=O)[n-]2)ccc1Br	ZINC000041599888	210187450	/nfs/dbraw/zinc/18/74/50/210187450.db2.gz	NHDDUVJMWXCUKB-UHFFFAOYSA-N	-1	3	356.223	4.251	10	0		FIAEHM
[O-]c1ccc(CNCc2cccc(Br)c2)cc1Br	ZINC000062702765	212029333	/nfs/dbraw/zinc/02/93/33/212029333.db2.gz	JLIYXZBWOGXNIO-UHFFFAOYSA-N	-1	3	371.072	4.207	10	0		FIAEHM
COc1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(Cl)c1[O-]	ZINC000048534588	571308819	/nfs/dbraw/zinc/30/88/19/571308819.db2.gz	YGZSHXZBNVDTDZ-MRXNPFEDSA-N	-1	3	372.852	4.182	10	0		FIAEHM
CCCc1cc(-c2n[nH]c(C)c2-c2ccc(C(=O)OCC)o2)c([O-])cc1O	ZINC000012468782	571172456	/nfs/dbraw/zinc/17/24/56/571172456.db2.gz	PECCUTMWEWKWFZ-UHFFFAOYSA-N	-1	3	370.405	4.186	10	0		FIAEHM
O=C1[N-]C(=O)c2c1c1c(cc2-c2ccccc2Cl)[nH]c2ccc(O)cc21	ZINC000034804008	581098109	/nfs/dbraw/zinc/09/81/09/581098109.db2.gz	DPEXRCOBPACFOO-UHFFFAOYSA-N	-1	3	362.772	4.231	10	0		FIAEHM
Cc1nc([C@H]2CCCN(C(=O)c3cc([O-])ccc3Cl)C2)sc1C	ZINC000408013143	1088780509	/nfs/dbraw/zinc/78/05/09/1088780509.db2.gz	AJOOLLYJUZZMJL-LBPRGKRZSA-N	-1	3	350.871	4.139	10	0		FIAEHM
Cc1ccc(-c2cc(=O)[n-]c(Nc3ccc(F)cc3Br)n2)cc1	ZINC000057341511	210209597	/nfs/dbraw/zinc/20/95/97/210209597.db2.gz	LOACECNZMRSALZ-UHFFFAOYSA-N	-1	3	374.213	4.391	10	0		FIAEHM
O=C([O-])C1(Oc2ccc(Cl)cc2)CCN(C/C=C/c2ccccc2)CC1	ZINC000077392124	571209961	/nfs/dbraw/zinc/20/99/61/571209961.db2.gz	VPBUEQLOIWKWBY-QPJJXVBHSA-N	-1	3	371.864	4.351	10	0		FIAEHM
O=C([N-]C(=O)c1c(Cl)cccc1Cl)NC(Cl)=C(Cl)Cl	ZINC000002155478	210382031	/nfs/dbraw/zinc/38/20/31/210382031.db2.gz	QUICADUIYGXWGU-UHFFFAOYSA-N	-1	3	362.427	4.276	10	0		FIAEHM
COc1cc2c(c([O-])c1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2	ZINC000014819304	560226642	/nfs/dbraw/zinc/22/66/42/560226642.db2.gz	PMQBKFKEJGCJIK-KRWDZBQOSA-N	-1	3	354.402	4.322	10	0	biogenic,in-vitro	FIAEHM
CCn1c(=O)c2ccccc2nc1/C=C\c1cc(Br)ccc1[O-]	ZINC000048307254	221006422	/nfs/dbraw/zinc/00/64/22/221006422.db2.gz	KQAOKFBKVJSZRN-YFHOEESVSA-N	-1	3	371.234	4.055	10	0		FIAEHM
Cc1ccc(-c2cc(=O)[n-]c(Nc3cccc(Br)c3)n2)cc1	ZINC000057341507	263412130	/nfs/dbraw/zinc/41/21/30/263412130.db2.gz	DWVGSWIRSOXPAU-UHFFFAOYSA-N	-1	3	356.223	4.251	10	0		FIAEHM
COc1cccc(C(=O)Nc2c(C)cc(Br)cc2C)c1[O-]	ZINC000020045896	220309939	/nfs/dbraw/zinc/30/99/39/220309939.db2.gz	JCAULAMTIFRPKK-UHFFFAOYSA-N	-1	3	350.212	4.032	10	0		FIAEHM
CN(CC(=O)Nc1scc(-c2ccccc2)c1C(=O)[O-])C1CCCCC1	ZINC000020342548	220323667	/nfs/dbraw/zinc/32/36/67/220323667.db2.gz	UASRFPQECLPOSR-UHFFFAOYSA-N	-1	3	372.490	4.316	10	0		FIAEHM
CCN(CC(=O)Nc1scc(-c2ccccc2)c1C(=O)[O-])C(C)(C)C	ZINC000020342513	220324113	/nfs/dbraw/zinc/32/41/13/220324113.db2.gz	YOWNFBCOBPLNDB-UHFFFAOYSA-N	-1	3	360.479	4.172	10	0		FIAEHM
Nc1c([N-]c2nccs2)ncnc1Nc1ccccc1C(F)(F)F	ZINC000040701786	220917034	/nfs/dbraw/zinc/91/70/34/220917034.db2.gz	RXGQDWCSKQDZLC-UHFFFAOYSA-N	-1	3	352.345	4.021	10	0		FIAEHM
O=C([O-])C1CCN(Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1	ZINC000049453644	221022739	/nfs/dbraw/zinc/02/27/39/221022739.db2.gz	GVUJQXFVIZPHHI-UHFFFAOYSA-N	-1	3	366.436	4.125	10	0		FIAEHM
CC(C)CC[C@H](C)[N-]S(=O)(=O)c1ccc(Br)cc1Cl	ZINC000070135721	221331234	/nfs/dbraw/zinc/33/12/34/221331234.db2.gz	UKKIAINTSPBAGR-JTQLQIEISA-N	-1	3	368.724	4.206	10	0		FIAEHM
CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]2[C@@H](OC(=O)c2ccc([O-])cc2)C1	ZINC000038202312	560086359	/nfs/dbraw/zinc/08/63/59/560086359.db2.gz	CYSHNJQMYORNJI-BLKABHOGSA-N	-1	3	358.478	4.461	10	0	biogenic,in-vitro	FIAEHM
COC(=O)c1nc(Br)c2cc(Oc3ccccc3)ccc2c1[O-]	ZINC000146716317	571307328	/nfs/dbraw/zinc/30/73/28/571307328.db2.gz	YVFJAFZUPPWHJX-UHFFFAOYSA-N	-1	3	374.190	4.282	10	0		FIAEHM
O=C(/C=C\c1ccc([O-])cc1)c1cccc(C(=O)/C=C\c2ccc(O)cc2)n1	ZINC000048564526	571308984	/nfs/dbraw/zinc/30/89/84/571308984.db2.gz	GCSVDBMPVNYUKN-SFGFDRCGSA-N	-1	3	371.392	4.285	10	0		FIAEHM
CC(C)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H](C(C)C)C(=O)N3)cc1	ZINC000020577653	220334849	/nfs/dbraw/zinc/33/48/49/220334849.db2.gz	JKIXZMVXHVCBQC-IBGZPJMESA-N	-1	3	372.490	4.303	10	0		FIAEHM
CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2[O-])cc1	ZINC000021028293	220349444	/nfs/dbraw/zinc/34/94/44/220349444.db2.gz	XDTODXZEOUYELS-UHFFFAOYSA-N	-1	3	352.434	4.291	10	0		FIAEHM
CN(Cc1ccoc1)Cc1cccc(-c2nc(-c3ccncc3)cc(=O)[n-]2)c1	ZINC000048306459	221006919	/nfs/dbraw/zinc/00/69/19/221006919.db2.gz	OKQUKHLYZPKWBY-UHFFFAOYSA-N	-1	3	372.428	4.136	10	0		FIAEHM
CC(C)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@@H](C(C)C)C(=O)N3)cc1	ZINC000102138418	222289241	/nfs/dbraw/zinc/28/92/41/222289241.db2.gz	JKIXZMVXHVCBQC-LJQANCHMSA-N	-1	3	372.490	4.303	10	0		FIAEHM
Cc1ccc(-c2cc(=O)[n-]c(NCc3cccc(C(F)(F)F)c3)n2)cc1	ZINC000057342143	263412627	/nfs/dbraw/zinc/41/26/27/263412627.db2.gz	QFHGUHXFUUSPOK-UHFFFAOYSA-N	-1	3	359.351	4.376	10	0		FIAEHM
CN(Cc1ccsc1)Cc1ccccc1-c1nc(C(C)(C)C)cc(=O)[n-]1	ZINC000020600778	523483169	/nfs/dbraw/zinc/48/31/69/523483169.db2.gz	MAUVYFTWGCREBN-UHFFFAOYSA-N	-1	3	367.518	4.428	10	0		FIAEHM
CN(Cc1ccco1)Cc1cccc(-c2nc(-c3ccncc3)cc(=O)[n-]2)c1	ZINC000048308303	221006607	/nfs/dbraw/zinc/00/66/07/221006607.db2.gz	DFKMASQGOJLFPX-UHFFFAOYSA-N	-1	3	372.428	4.136	10	0		FIAEHM