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)c1cc2cc3c(cc2c(=O)[nH]1)S(=O)(=O)[N-]C(C(C)(C)C)=C3	ZINC000001623864	204014709	/nfs/dbraw/zinc/01/47/09/204014709.db2.gz	YSDKPERPANVMJB-UHFFFAOYSA-N	-1	1	360.479	3.505	1	0		FHAFMM
O=C1[N-]C(=O)[C@H](Cc2ccc(Oc3cccc(C(F)(F)F)n3)cc2)S1	ZINC000045390011	205121972	/nfs/dbraw/zinc/12/19/72/205121972.db2.gz	JGTAQUSHHUASQK-NSHDSACASA-N	-1	1	368.336	3.787	1	0		FHAFMM
Cc1cccc(S(=O)(=O)[N-]c2ccc(-c3ccc(CO)cc3)cc2)c1	ZINC000066104104	205364294	/nfs/dbraw/zinc/36/42/94/205364294.db2.gz	MGWUIPKBAUZSJP-UHFFFAOYSA-N	-1	1	353.443	3.955	1	0		FHAFMM
CC(C)=CCc1c([O-])cc(O)c2c1O[C@@H](c1ccc(O)cc1O)CC2=O	ZINC000014762605	560225680	/nfs/dbraw/zinc/22/56/80/560225680.db2.gz	VBOYLFNGTSLAAZ-GOSISDBHSA-N	-1	1	356.374	3.724	1	0	biogenic,in-vitro	FHAFMM
COc1ccc(-c2c([O-])c(C=O)cc3ccc(O)c(OC)c32)cc1OC	ZINC000014883497	560227401	/nfs/dbraw/zinc/22/74/01/560227401.db2.gz	KITJAFVSMYZBFB-UHFFFAOYSA-N	-1	1	354.358	3.756	1	0	biogenic,in-vitro	FHAFMM
Cc1cc(-n2nc3c4ccccc4[n-]cc-3c2=O)c(Br)s1	ZINC000137880285	206134905	/nfs/dbraw/zinc/13/49/05/206134905.db2.gz	BHOHNPCBEZYRFS-UHFFFAOYSA-N	-1	1	360.236	3.999	1	0		FHAFMM
O=C(Nc1ccc(Cl)cn1)N[C@H]1C[C@@H]1c1c(F)ccc([O-])c1Cl	ZINC000006536594	204251965	/nfs/dbraw/zinc/25/19/65/204251965.db2.gz	NTNATEYJPONKDY-WPRPVWTQSA-N	-1	1	356.184	3.911	1	0		FHAFMM
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c1	ZINC000006779277	204268997	/nfs/dbraw/zinc/26/89/97/204268997.db2.gz	XANBQHZPXMNDCA-GFCCVEGCSA-N	-1	1	362.476	3.537	1	0		FHAFMM
C=C1c2c(c([O-])c3ncccc3c2OC)C(=O)N1Cc1ccc(F)cc1	ZINC000038147682	205039168	/nfs/dbraw/zinc/03/91/68/205039168.db2.gz	NRIFOPWNLUHYCG-UHFFFAOYSA-N	-1	1	350.349	3.715	1	0		FHAFMM
CCCC(=O)c1c([O-])c2c(c3c(CCC)cc(=O)oc13)O[C@@H](C(C)(C)O)C2	ZINC000013429607	571701450	/nfs/dbraw/zinc/70/14/50/571701450.db2.gz	JTNLBEFPCCWLNM-CQSZACIVSA-N	-1	1	374.433	3.508	1	0	endogenous,in-man	FHAFMM
O=C1c2c(cc(OCc3nn[n-]n3)c(Cl)c2Cl)CC12CCCCC2	ZINC000039220356	205044477	/nfs/dbraw/zinc/04/44/77/205044477.db2.gz	STIREQLPBKTXAN-UHFFFAOYSA-N	-1	1	367.236	3.775	1	0		FHAFMM
CN(C)Cc1nc(=O)c2sc3ccc(-c4cccc(O)c4)cc3c2[n-]1	ZINC000045319509	205120258	/nfs/dbraw/zinc/12/02/58/205120258.db2.gz	WYEFEPXWDJQFFI-UHFFFAOYSA-N	-1	1	351.431	3.572	1	0		FHAFMM
O=C([O-])C=C1CN([C@H]2CC[C@]3(C2)Cc2ccccc2Cc2ccccc23)C1	ZINC000064436498	205296869	/nfs/dbraw/zinc/29/68/69/205296869.db2.gz	GIZCWMURBFLMON-XUZZJYLKSA-N	-1	1	359.469	3.950	1	0		FHAFMM
O=C([O-])C=C1CN([C@@H]2CC[C@]3(C2)Cc2ccccc2Cc2ccccc23)C1	ZINC000064436501	205297569	/nfs/dbraw/zinc/29/75/69/205297569.db2.gz	GIZCWMURBFLMON-ZJSXRUAMSA-N	-1	1	359.469	3.950	1	0		FHAFMM
CC(C)N(C)Cc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2	ZINC000066156830	205364142	/nfs/dbraw/zinc/36/41/42/205364142.db2.gz	CHVDZCLOELVALQ-CQSZACIVSA-N	-1	1	363.763	3.972	1	0		FHAFMM
CC(C)N(C)Cc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@@H](C(F)(F)F)O2	ZINC000066156831	205364391	/nfs/dbraw/zinc/36/43/91/205364391.db2.gz	CHVDZCLOELVALQ-AWEZNQCLSA-N	-1	1	363.763	3.972	1	0		FHAFMM
O=C1c2c(cc(OCc3nn[n-]n3)c(Cl)c2Cl)C[C@H]1C1CCCC1	ZINC000169345787	206253813	/nfs/dbraw/zinc/25/38/13/206253813.db2.gz	IWHPTUQOOXWZGU-JTQLQIEISA-N	-1	1	367.236	3.631	1	0		FHAFMM
COc1cc(O)c([C@H]2COc3cc([O-])cc(O)c3C2=O)cc1CC=C(C)C	ZINC000014762869	291077276	/nfs/dbraw/zinc/07/72/76/291077276.db2.gz	KQGTWGSNAAKPFF-OAHLLOKOSA-N	-1	1	370.401	3.680	1	0	biogenic,in-vitro	FHAFMM
Cn1c(COc2ccc(NC(=S)Nc3ccccc3)cc2)n[n-]c1=S	ZINC000040957636	205086198	/nfs/dbraw/zinc/08/61/98/205086198.db2.gz	YWGFMIKTDPSFOZ-UHFFFAOYSA-N	-1	1	371.491	3.866	1	0		FHAFMM
CC1(C)C=Cc2c(=O)c3c([O-])c(-c4ccc(O)cc4)coc-3c(CO)c2O1	ZINC000064513030	205299647	/nfs/dbraw/zinc/29/96/47/205299647.db2.gz	YJZULEGLRQGVFQ-UHFFFAOYSA-N	-1	1	366.369	3.548	1	0		FHAFMM
CC1(C)C=Cc2c([O-])c3c(=O)c(-c4ccc(O)cc4)coc3c(CO)c2O1	ZINC000064513030	205299652	/nfs/dbraw/zinc/29/96/52/205299652.db2.gz	YJZULEGLRQGVFQ-UHFFFAOYSA-N	-1	1	366.369	3.548	1	0		FHAFMM
Nc1ncnc2c1c(-c1ccc(Br)c([O-])c1)nn2C1CCCC1	ZINC000008581908	204334731	/nfs/dbraw/zinc/33/47/31/204334731.db2.gz	LVUGPVDXTSJQQD-UHFFFAOYSA-N	-1	1	374.242	3.659	1	0		FHAFMM
O=C1[N-]C(=O)[C@@H](Cc2ccc(Oc3cc4ccccc4cn3)cc2)S1	ZINC000045369127	205122218	/nfs/dbraw/zinc/12/22/18/205122218.db2.gz	HMMTUBVWEUGYBC-MRXNPFEDSA-N	-1	1	350.399	3.921	1	0		FHAFMM
O=C([O-])C=C1CN([C@H]2CC[C@@]3(C2)Cc2ccccc2Cc2ccccc23)C1	ZINC000064436500	205297586	/nfs/dbraw/zinc/29/75/86/205297586.db2.gz	GIZCWMURBFLMON-URXFXBBRSA-N	-1	1	359.469	3.950	1	0		FHAFMM
COc1ccc([C@H](c2cc([O-])c(OC)cc2C=O)[C@@H](C)C(C)=O)cc1OC	ZINC000014694290	291077257	/nfs/dbraw/zinc/07/72/57/291077257.db2.gz	KKCASOTYIFBECW-LAJNKCICSA-N	-1	1	372.417	3.588	1	0	biogenic,in-vitro	FHAFMM
COc1c(O)cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1C=C(C)C	ZINC000095486076	291076921	/nfs/dbraw/zinc/07/69/21/291076921.db2.gz	VYUGTQZBYDILQF-KRWDZBQOSA-N	-1	1	356.374	3.942	1	0	biogenic,in-vitro	FHAFMM
COc1c2c(c([O-])c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2(C)C	ZINC000035001654	208117437	/nfs/dbraw/zinc/11/74/37/208117437.db2.gz	LIQPCMQDIBZBQZ-UHFFFAOYSA-N	-1	1	366.392	3.979	1	0		FHAFMM
Cc1ccc(NC(=O)[C@@H](NC(=O)c2cc(Cl)ccc2[O-])C(C)C)cc1	ZINC000096937719	209164321	/nfs/dbraw/zinc/16/43/21/209164321.db2.gz	ASJRQGPBYSYWHD-KRWDZBQOSA-N	-1	1	360.841	3.747	1	0		FHAFMM
Cc1[nH]nc(-c2cc(Cl)c([O-])cc2O)c1-c1ccc2c(c1)OCCO2	ZINC000004617886	207031951	/nfs/dbraw/zinc/03/19/51/207031951.db2.gz	RTIAXUYLACAMGU-UHFFFAOYSA-N	-1	1	358.781	3.888	1	0		FHAFMM
CN1Cc2ccc([N-]S(=O)(=O)c3ccc(-c4ccoc4)cc3)cc2C1	ZINC000045303017	208330092	/nfs/dbraw/zinc/33/00/92/208330092.db2.gz	MZUZKDVEXZNIPJ-UHFFFAOYSA-N	-1	1	354.431	3.693	1	0		FHAFMM
COc1cccc(-c2c3c(c([O-])c4cc5c(cc42)OCO5)COC3=O)c1	ZINC000103221116	209249850	/nfs/dbraw/zinc/24/98/50/209249850.db2.gz	UBNNDZSABULTFU-UHFFFAOYSA-N	-1	1	350.326	3.620	1	0		FHAFMM
CC1(C)CC[C@@H](n2c(=O)cc([O-])n(CCc3cccc(Cl)c3)c2=O)C1	ZINC000101678245	209229192	/nfs/dbraw/zinc/22/91/92/209229192.db2.gz	PLVFCLKRSMXMLU-OAHLLOKOSA-N	-1	1	362.857	3.642	1	0		FHAFMM
CC1CCC(n2c([O-])cc(=O)n(CCc3ccc(Cl)cc3)c2=O)CC1	ZINC000101678277	209228490	/nfs/dbraw/zinc/22/84/90/209228490.db2.gz	CKZGPMLVLBAAHV-UHFFFAOYSA-N	-1	1	362.857	3.642	1	0		FHAFMM
O=C1[N-]C(=O)[C@H](Cc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)S1	ZINC000045389670	208333688	/nfs/dbraw/zinc/33/36/88/208333688.db2.gz	DDSYPNRHGKUALU-LBPRGKRZSA-N	-1	1	368.336	3.787	1	0		FHAFMM
O=C1[N-]C(=O)[C@H](Cc2ccc(Oc3cc(C(F)(F)F)ccn3)cc2)S1	ZINC000045389663	208334579	/nfs/dbraw/zinc/33/45/79/208334579.db2.gz	YJZYJPILSDIJSW-LBPRGKRZSA-N	-1	1	368.336	3.787	1	0		FHAFMM
C[C@@H]1Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2C1(C)C	ZINC000014825098	291078523	/nfs/dbraw/zinc/07/85/23/291078523.db2.gz	JTPIWPQEKWCNEL-VIFPVBQESA-N	-1	1	354.358	3.635	1	0	biogenic,in-vitro	FHAFMM
COC(=O)c1cccc(-c2ccc3ccc(Br)c([O-])c3n2)n1	ZINC000103269047	209250832	/nfs/dbraw/zinc/25/08/32/209250832.db2.gz	VEOYCKVGIOAVEX-UHFFFAOYSA-N	-1	1	359.179	3.552	1	0		FHAFMM
O=C1[N-]C(=O)[C@H](Cc2ccc3c(c2)CC[C@H](Cc2ccccc2)C3=O)S1	ZINC000029552853	207993817	/nfs/dbraw/zinc/99/38/17/207993817.db2.gz	GQSUDXNKQFXKOH-AEFFLSMTSA-N	-1	1	365.454	3.569	1	0		FHAFMM
CC[C@@H]1CC[C@H](n2c([O-])cc(=O)n(CCc3ccc(Cl)cc3)c2=O)C1	ZINC000101678284	209229667	/nfs/dbraw/zinc/22/96/67/209229667.db2.gz	YHWWPYUITXNAKW-CJNGLKHVSA-N	-1	1	362.857	3.642	1	0		FHAFMM
C[C@H]1CCCC[C@H]1n1c([O-])cc(=O)n(CCc2ccc(Cl)cc2)c1=O	ZINC000101678273	209229695	/nfs/dbraw/zinc/22/96/95/209229695.db2.gz	WHFVNZONTMVQGV-XJKSGUPXSA-N	-1	1	362.857	3.642	1	0		FHAFMM
O=C([O-])c1ccc2nc(N3N=C4CCc5ccccc5C4C3=O)sc2c1	ZINC000101463412	209226437	/nfs/dbraw/zinc/22/64/37/209226437.db2.gz	OFKOVQRGERBWJZ-UHFFFAOYSA-N	-1	1	363.398	3.651	1	0		FHAFMM
CSc1ccc2c(c1)c([O-])c(C(=O)N(C)c1ccccc1)c(=S)n2C	ZINC000100834008	209219006	/nfs/dbraw/zinc/21/90/06/209219006.db2.gz	YCFURLWRYUFOCH-UHFFFAOYSA-N	-1	1	370.499	3.826	1	0		FHAFMM
CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2cc(C=O)c(O)cc2[O-])C3)O1	ZINC000043153654	208302122	/nfs/dbraw/zinc/30/21/22/208302122.db2.gz	XIEKVEQDEUJPTD-AWEZNQCLSA-N	-1	1	352.386	3.813	1	0		FHAFMM
CCOC(=O)c1[n-]c(-c2ccccc2)nc1NC(=S)NC1CCCCC1	ZINC000045190644	208326967	/nfs/dbraw/zinc/32/69/67/208326967.db2.gz	CDLMROLVUFFCCA-UHFFFAOYSA-N	-1	1	372.494	3.873	1	0		FHAFMM
CCOC(=O)c1nc(-c2ccccc2)[n-]c1NC(=S)NC1CCCCC1	ZINC000045190644	208326974	/nfs/dbraw/zinc/32/69/74/208326974.db2.gz	CDLMROLVUFFCCA-UHFFFAOYSA-N	-1	1	372.494	3.873	1	0		FHAFMM
COc1c2c(c([O-])c3ncccc31)C(=O)N(Cc1ccc(F)cc1)C21CC1	ZINC000034095713	208102714	/nfs/dbraw/zinc/10/27/14/208102714.db2.gz	WFIXBTKQRNWAEU-UHFFFAOYSA-N	-1	1	364.376	3.733	1	0		FHAFMM
C[N@H+]1CCc2cc(Cl)c(O)cc2[C@H]2c3cccc(C(=O)[O-])c3CC[C@@H]21	ZINC000045364659	208330737	/nfs/dbraw/zinc/33/07/37/208330737.db2.gz	FYNBSODPHHUGIL-PKOBYXMFSA-N	-1	1	357.837	3.678	1	0		FHAFMM
C[N@@H+]1CCc2cc(Cl)c([O-])cc2[C@H]2c3cccc(C(=O)[O-])c3CC[C@@H]21	ZINC000045364659	208330743	/nfs/dbraw/zinc/33/07/43/208330743.db2.gz	FYNBSODPHHUGIL-PKOBYXMFSA-N	-1	1	357.837	3.678	1	0		FHAFMM
C[N@H+]1CCc2cc(Cl)c([O-])cc2[C@H]2c3cccc(C(=O)[O-])c3CC[C@@H]21	ZINC000045364659	208330751	/nfs/dbraw/zinc/33/07/51/208330751.db2.gz	FYNBSODPHHUGIL-PKOBYXMFSA-N	-1	1	357.837	3.678	1	0		FHAFMM
COc1ccc([C@H]2COc3cc([O-])cc(O)c3C2=O)cc1CC=C(C)C	ZINC000095572082	209079980	/nfs/dbraw/zinc/07/99/80/209079980.db2.gz	MGSNGDMLFQANLV-MRXNPFEDSA-N	-1	1	354.402	3.974	1	0		FHAFMM
CC1(C)CCC[C@H]1n1c([O-])cc(=O)n(CCc2ccc(Cl)cc2)c1=O	ZINC000101678314	209229333	/nfs/dbraw/zinc/22/93/33/209229333.db2.gz	KCLRPHBXNOKMFE-OAHLLOKOSA-N	-1	1	362.857	3.642	1	0		FHAFMM
CC[C@@H]1CC[C@H](n2c(=O)cc([O-])n(CCc3cccc(Cl)c3)c2=O)C1	ZINC000101678228	209229304	/nfs/dbraw/zinc/22/93/04/209229304.db2.gz	ASUPALFNMIVBLS-CJNGLKHVSA-N	-1	1	362.857	3.642	1	0		FHAFMM
CCc1cc(Cc2c(C)cc(OC[P@](=O)([O-])O)cc2C)ccc1O	ZINC000045484881	208333837	/nfs/dbraw/zinc/33/38/37/208333837.db2.gz	WSVRWYNJPONDQC-UHFFFAOYSA-N	-1	1	350.351	3.676	1	0		FHAFMM
COc1ccc(-c2oc3c(OC)c(OC)cc(=O)c-3c([O-])c2OC)cc1C	ZINC000069482028	291078043	/nfs/dbraw/zinc/07/80/43/291078043.db2.gz	JAIXVJMOBGGVHC-UHFFFAOYSA-N	-1	1	372.373	3.508	1	0	biogenic,in-vitro	FHAFMM
COc1ccc(-c2oc3c(OC)c(OC)cc([O-])c3c(=O)c2OC)cc1C	ZINC000069482028	291078048	/nfs/dbraw/zinc/07/80/48/291078048.db2.gz	JAIXVJMOBGGVHC-UHFFFAOYSA-N	-1	1	372.373	3.508	1	0	biogenic,in-vitro	FHAFMM
CCCC(=O)c1c2c(c3oc(=O)cc(CCC)c3c1[O-])C[C@@H](C(C)(C)O)O2	ZINC000013461272	211034720	/nfs/dbraw/zinc/03/47/20/211034720.db2.gz	AHRWRZGWPYCGMI-AWEZNQCLSA-N	-1	1	374.433	3.508	1	0	endogenous,in-man	FHAFMM
CC1(C)C=Cc2c([O-])c3c(=O)cc(-c4ccc(O)cc4O)oc3cc2O1	ZINC000013414436	210181490	/nfs/dbraw/zinc/18/14/90/210181490.db2.gz	LXEJWVDCRDILQQ-UHFFFAOYSA-N	-1	1	352.342	3.761	1	0	endogenous,in-man	FHAFMM
CC1(C)C=Cc2c(cc3oc(-c4ccc(O)cc4O)cc([O-])c-3c2=O)O1	ZINC000013414436	210181493	/nfs/dbraw/zinc/18/14/93/210181493.db2.gz	LXEJWVDCRDILQQ-UHFFFAOYSA-N	-1	1	352.342	3.761	1	0	endogenous,in-man	FHAFMM
O=C1[N-]C(=S)NC1=Cc1ccc(-c2cccc(C(F)(F)F)c2)s1	ZINC000103224317	222325823	/nfs/dbraw/zinc/32/58/23/222325823.db2.gz	SPELMFVAZTUIRN-YRNVUSSQSA-N	-1	1	354.378	3.779	1	0		FHAFMM
CC1(C)C=Cc2cc([C@@H]3CC(=O)c4c(O)cc([O-])cc4C3)cc(O)c2O1	ZINC000095918664	291076038	/nfs/dbraw/zinc/07/60/38/291076038.db2.gz	XYKFWTLYWLHTAE-ZDUSSCGKSA-N	-1	1	352.386	3.900	1	0	biogenic,in-vitro	FHAFMM
O=C(Nc1ccc(Cl)cn1)N[C@@H]1C[C@@H]1c1c(F)ccc([O-])c1Cl	ZINC000006536590	210678095	/nfs/dbraw/zinc/67/80/95/210678095.db2.gz	NTNATEYJPONKDY-WCBMZHEXSA-N	-1	1	356.184	3.911	1	0		FHAFMM
O=C(Nc1ccccn1)c1cc2ccc([O-])cc2o/c1=N\c1ccc(O)cc1	ZINC000096286194	222111100	/nfs/dbraw/zinc/11/11/00/222111100.db2.gz	LHPNUZXMXZJHCT-LNVKXUELSA-N	-1	1	373.368	3.724	1	0		FHAFMM
CCCC(=O)c1c([O-])c2c(c3c(CCC)cc(=O)oc13)O[C@H](C(C)(C)O)C2	ZINC000013429609	571701310	/nfs/dbraw/zinc/70/13/10/571701310.db2.gz	JTNLBEFPCCWLNM-AWEZNQCLSA-N	-1	1	374.433	3.508	1	0	endogenous,in-man	FHAFMM
COc1ccccc1-c1c2c(c([O-])c3cc(OC)c(OC)cc31)COC2=O	ZINC000103187898	222323152	/nfs/dbraw/zinc/32/31/52/222323152.db2.gz	VEURPDKIJJILSF-UHFFFAOYSA-N	-1	1	366.369	3.909	1	0		FHAFMM
CC1(C)CC[C@@H](n2c([O-])cc(=O)n(CCc3ccc(Cl)cc3)c2=O)C1	ZINC000101678297	222280199	/nfs/dbraw/zinc/28/01/99/222280199.db2.gz	ZVPGTNZAMTXWKJ-OAHLLOKOSA-N	-1	1	362.857	3.642	1	0		FHAFMM
CC1(C)CC[C@H](n2c([O-])cc(=O)n(CCc3ccc(Cl)cc3)c2=O)C1	ZINC000101678294	222280423	/nfs/dbraw/zinc/28/04/23/222280423.db2.gz	ZVPGTNZAMTXWKJ-HNNXBMFYSA-N	-1	1	362.857	3.642	1	0		FHAFMM
CC1CCC(n2c(=O)cc([O-])n(CCc3cccc(Cl)c3)c2=O)CC1	ZINC000101678217	222280579	/nfs/dbraw/zinc/28/05/79/222280579.db2.gz	QTDSYTSWQYNZSB-UHFFFAOYSA-N	-1	1	362.857	3.642	1	0		FHAFMM
COc1ccc([C@@H]2COc3cc([O-])cc(O)c3C2=O)c2c1C=CC(C)(C)O2	ZINC000096902673	222136627	/nfs/dbraw/zinc/13/66/27/222136627.db2.gz	MNYLMTGQUPVQKX-AWEZNQCLSA-N	-1	1	368.385	3.650	1	0		FHAFMM
COc1ccc([C@H]2COc3cc([O-])cc(O)c3C2=O)c2c1C=CC(C)(C)O2	ZINC000096902674	222137846	/nfs/dbraw/zinc/13/78/46/222137846.db2.gz	MNYLMTGQUPVQKX-CQSZACIVSA-N	-1	1	368.385	3.650	1	0		FHAFMM
CC1(C)CC[C@H](n2c(=O)cc([O-])n(CCc3cccc(Cl)c3)c2=O)C1	ZINC000101678241	222280963	/nfs/dbraw/zinc/28/09/63/222280963.db2.gz	PLVFCLKRSMXMLU-HNNXBMFYSA-N	-1	1	362.857	3.642	1	0		FHAFMM
COc1cc(O)c([C@H]2COc3cc([O-])ccc3C2=O)cc1CC=C(C)C	ZINC000014819434	210181234	/nfs/dbraw/zinc/18/12/34/210181234.db2.gz	QRGFRUURCOOJEV-QGZVFWFLSA-N	-1	1	354.402	3.974	1	0		FHAFMM
Nc1ccc(S(=O)(=O)[N-]c2ccnc3cc(C(F)(F)F)ccc23)cc1	ZINC000096935013	222143796	/nfs/dbraw/zinc/14/37/96/222143796.db2.gz	SQLOPOLMXNCVFP-UHFFFAOYSA-N	-1	1	367.352	3.637	1	0		FHAFMM
CSc1nc2c(c(=O)[n-]1)[C@H](c1ccncc1)C(C(=O)OC(C)C)=C(C)N2	ZINC000101630077	222279367	/nfs/dbraw/zinc/27/93/67/222279367.db2.gz	LTQATRDGZPXAKD-LVLBFHFTSA-N	-1	1	372.450	3.732	1	0		FHAFMM
COc1cc([O-])cc2c1C(=O)[C@H](c1ccc3c(c1O)C=CC(C)(C)O3)CO2	ZINC000085949120	291077239	/nfs/dbraw/zinc/07/72/39/291077239.db2.gz	ZIDJFMZHWCAFPM-AWEZNQCLSA-N	-1	1	368.385	3.650	1	0	biogenic,in-vitro	FHAFMM
COc1cc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc2c1OC(C)(C)C=C2	ZINC000014708754	211098045	/nfs/dbraw/zinc/09/80/45/211098045.db2.gz	SDUMAACMVUGGAC-MRXNPFEDSA-N	-1	1	368.385	3.997	1	0	in-vivo	FHAFMM
CC1(C)C=C(n2ccccc2=O)c2cc(C(=O)c3ccc([O-])cc3)ccc2O1	ZINC000013795376	211060014	/nfs/dbraw/zinc/06/00/14/211060014.db2.gz	DGHZKKHEMVTFON-UHFFFAOYSA-N	-1	1	373.408	3.845	1	0		FHAFMM
COc1ccccc1-c1c2c(c([O-])c3cc4c(cc31)OCO4)COC2=O	ZINC000103221114	222326131	/nfs/dbraw/zinc/32/61/31/222326131.db2.gz	POVQHUKDPJKEKI-UHFFFAOYSA-N	-1	1	350.326	3.620	1	0		FHAFMM
CC[C@H]1CC[C@@H](n2c(=O)cc([O-])n(CCc3cccc(Cl)c3)c2=O)C1	ZINC000101678239	222281192	/nfs/dbraw/zinc/28/11/92/222281192.db2.gz	ASUPALFNMIVBLS-XJKSGUPXSA-N	-1	1	362.857	3.642	1	0		FHAFMM
O=C(Nc1ncccn1)c1c([O-])ccc2cc(-c3cccc(O)c3)ccc21	ZINC000040880487	211762156	/nfs/dbraw/zinc/76/21/56/211762156.db2.gz	KHXUMAJPLCXUFS-UHFFFAOYSA-N	-1	1	357.369	3.960	1	0		FHAFMM
O=C(c1ccccc1)c1c(=O)c([O-])nn(-c2ccccc2)c1-c1ccccc1	ZINC000001663173	210365550	/nfs/dbraw/zinc/36/55/50/210365550.db2.gz	ZEZNXEJCMWBVFC-UHFFFAOYSA-N	-1	1	368.392	3.836	1	0		FHAFMM
COc1cc([O-])c(C=CC(C)(C)O)c2c1C(=O)C[C@H](c1ccc(O)cc1)O2	ZINC000071281858	221337983	/nfs/dbraw/zinc/33/79/83/221337983.db2.gz	UQJDHMKAJSKDGS-XZVRFQMRSA-N	-1	1	370.401	3.597	1	0		FHAFMM
CC[C@H]1CC[C@H](n2c(=O)cc([O-])n(CCc3cccc(Cl)c3)c2=O)C1	ZINC000101678232	222280752	/nfs/dbraw/zinc/28/07/52/222280752.db2.gz	ASUPALFNMIVBLS-BBRMVZONSA-N	-1	1	362.857	3.642	1	0		FHAFMM
CC1(C)CCC[C@@H]1n1c(=O)cc([O-])n(CCc2cccc(Cl)c2)c1=O	ZINC000101678258	222280906	/nfs/dbraw/zinc/28/09/06/222280906.db2.gz	MTWKHJUQYFVCHB-HNNXBMFYSA-N	-1	1	362.857	3.642	1	0		FHAFMM
COc1cc2cc3c(c([O-])c2c2c1C=CC(C)(C)O2)C(=O)C[C@](C)(O)C3	ZINC000014883294	220135771	/nfs/dbraw/zinc/13/57/71/220135771.db2.gz	RUKXXSDGTORZFO-OAQYLSRUSA-N	-1	1	354.402	3.618	1	0	biogenic,in-vitro	FHAFMM
CC(=O)c1ccc(NC(=O)c2c[nH]nc2-c2cc(Cl)c([O-])cc2O)cc1	ZINC000016051845	220177625	/nfs/dbraw/zinc/17/76/25/220177625.db2.gz	BTTFXKUTBNGQTP-UHFFFAOYSA-N	-1	1	371.780	3.596	1	0	in-vivo	FHAFMM
COc1ccc(/N=c2\oc3cc([O-])ccc3cc2C(=O)NCC(C)C)cc1	ZINC000096286190	222111462	/nfs/dbraw/zinc/11/14/62/222111462.db2.gz	ZNJRNZXFJKLDOI-LNVKXUELSA-N	-1	1	366.417	3.765	1	0		FHAFMM
O=C1[N-]C(=S)NC1=Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1	ZINC000103224319	222326618	/nfs/dbraw/zinc/32/66/18/222326618.db2.gz	JFAMOYANMQYOTH-YRNVUSSQSA-N	-1	1	354.378	3.779	1	0		FHAFMM
COc1cc(O)c([C@@H]2COc3cc([O-])ccc3C2=O)cc1CC=C(C)C	ZINC000014819432	220134096	/nfs/dbraw/zinc/13/40/96/220134096.db2.gz	QRGFRUURCOOJEV-KRWDZBQOSA-N	-1	1	354.402	3.974	1	0		FHAFMM
CN(C)Cc1nc(=O)c2sc3ccc(-c4ccc(O)c(F)c4)cc3c2[n-]1	ZINC000045286312	220968842	/nfs/dbraw/zinc/96/88/42/220968842.db2.gz	RDPIVXMVUFXNIS-UHFFFAOYSA-N	-1	1	369.421	3.711	1	0		FHAFMM
COc1ccc(/N=c2\oc3cc([O-])ccc3cc2C(=O)NC(C)C)cc1	ZINC000096286199	222110443	/nfs/dbraw/zinc/11/04/43/222110443.db2.gz	RWVPKZVHNKOTQF-XDOYNYLZSA-N	-1	1	352.390	3.518	1	0		FHAFMM
CCCc1[nH+]cc(C(=O)[O-])n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000013745617	220092641	/nfs/dbraw/zinc/09/26/41/220092641.db2.gz	XAANVAVVCXGDGH-UHFFFAOYSA-N	-1	1	364.401	3.947	1	0		FHAFMM
CC1(C)C=Cc2c(cc([O-])c3c(=O)c(-c4ccc(O)cc4O)coc23)O1	ZINC000014637748	220128339	/nfs/dbraw/zinc/12/83/39/220128339.db2.gz	FNSFANUGPIQSTR-UHFFFAOYSA-N	-1	1	352.342	3.761	1	0	endogenous,in-man	FHAFMM
CCCC(=O)Oc1c(OC)cc([O-])c2c(=O)c(O)c(-c3ccccc3)oc12	ZINC000014757311	220131899	/nfs/dbraw/zinc/13/18/99/220131899.db2.gz	HVJUOMVSARTYMR-UHFFFAOYSA-N	-1	1	370.357	3.585	1	0		FHAFMM
COc1cc(O)c(CC=C(C)C)cc1[C@H]1COc2cc([O-])cc(O)c2C1=O	ZINC000014762866	291077266	/nfs/dbraw/zinc/07/72/66/291077266.db2.gz	CFKSDWBGVOZNHF-OAHLLOKOSA-N	-1	1	370.401	3.680	1	0	biogenic,in-vitro	FHAFMM
CCCC(=O)c1c2c(c3oc(=O)cc(CCC)c3c1[O-])C[C@H](C(C)(C)O)O2	ZINC000013461270	220068371	/nfs/dbraw/zinc/06/83/71/220068371.db2.gz	AHRWRZGWPYCGMI-CQSZACIVSA-N	-1	1	374.433	3.508	1	0	endogenous,in-man	FHAFMM
Cc1ccc(NS(=O)(=O)c2c(C)[n-]c3ccccc3c2=O)c(Cl)c1	ZINC000020178123	220317879	/nfs/dbraw/zinc/31/78/79/220317879.db2.gz	BDTVWXBEXCXEKR-UHFFFAOYSA-N	-1	1	362.838	3.599	1	0		FHAFMM
CC[C@@H]1CC[C@@H](n2c(=O)cc([O-])n(CCc3cccc(Cl)c3)c2=O)C1	ZINC000101678237	222280930	/nfs/dbraw/zinc/28/09/30/222280930.db2.gz	ASUPALFNMIVBLS-CZUORRHYSA-N	-1	1	362.857	3.642	1	0		FHAFMM
CC1(C)C=Cc2c(O)c([C@@H]3CC(=O)c4c(O)cc([O-])cc4O3)ccc2O1	ZINC000014690579	291075597	/nfs/dbraw/zinc/07/55/97/291075597.db2.gz	NQLFKRRSBSAFQZ-INIZCTEOSA-N	-1	1	354.358	3.694	1	0	biogenic,in-vitro	FHAFMM
COc1c(C)c([O-])c2c(=O)c(OC)c(Oc3ccc(O)c(C)c3)oc2c1C	ZINC000095486284	291076917	/nfs/dbraw/zinc/07/69/17/291076917.db2.gz	SFEARGANBZHPSU-UHFFFAOYSA-N	-1	1	372.373	3.939	1	0	biogenic,in-vitro	FHAFMM
COc1c(=O)c2c([O-])cc3c(c2oc1-c1ccc(O)cc1)C(C)(C)[C@H](C)O3	ZINC000014825101	291076950	/nfs/dbraw/zinc/07/69/50/291076950.db2.gz	QJGHPSMBMKFFEE-JTQLQIEISA-N	-1	1	368.385	3.938	1	0	biogenic,in-vitro	FHAFMM
O=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)n1-c1ccc([O-])c(Cl)c1	ZINC000013558789	220073164	/nfs/dbraw/zinc/07/31/64/220073164.db2.gz	DTDQNWRRSFUVGE-UHFFFAOYSA-N	-1	1	355.703	3.605	1	0		FHAFMM
Cc1c([O-])ccc2cc(-n3cc(-c4c[nH]c5ccccc45)nn3)c(=O)oc12	ZINC000053296435	221044636	/nfs/dbraw/zinc/04/46/36/221044636.db2.gz	KJOGJLZGTYBUCS-UHFFFAOYSA-N	-1	1	358.357	3.536	1	0		FHAFMM
C[C@H]1CCCC[C@H]1n1c(=O)cc([O-])n(CCc2cccc(Cl)c2)c1=O	ZINC000101678213	222281178	/nfs/dbraw/zinc/28/11/78/222281178.db2.gz	JGNHOVKHRJQKTI-XJKSGUPXSA-N	-1	1	362.857	3.642	1	0		FHAFMM
O=C1[N-]C(=O)[C@@H](Cc2ccc3c(c2)CC[C@@H](Cc2ccccc2)C3=O)S1	ZINC000029552856	220608174	/nfs/dbraw/zinc/60/81/74/220608174.db2.gz	GQSUDXNKQFXKOH-FUHWJXTLSA-N	-1	1	365.454	3.569	1	0		FHAFMM
O=C1N=C(c2ccccc2)N(c2ccccc2)C(=O)C1=C([O-])c1ccccc1	ZINC000101706469	132234389	/nfs/dbraw/zinc/23/43/89/132234389.db2.gz	FMIYIDKQEWNYCF-FMQUCBEESA-N	-1	1	368.392	3.976	3	0		FHAFMM
CN(C)c1cccc2c1cccc2S(=O)(=O)[N-]c1ccc2n[nH]cc2c1	ZINC000013531337	220072134	/nfs/dbraw/zinc/07/21/34/220072134.db2.gz	RYRAGLMVRDILCC-UHFFFAOYSA-N	-1	1	366.446	3.583	1	0		FHAFMM
O=c1[nH]nc(-c2ccc(C(F)(F)F)cc2)n1-c1cc(Cl)ccc1[O-]	ZINC000013558784	220073322	/nfs/dbraw/zinc/07/33/22/220073322.db2.gz	KWAGCRWXUQPLSN-UHFFFAOYSA-N	-1	1	355.703	3.605	1	0		FHAFMM
Cc1c([O-])ccc2cc(-n3cc(-c4cc5ccccc5[nH]4)nn3)c(=O)oc12	ZINC000053296014	221044226	/nfs/dbraw/zinc/04/42/26/221044226.db2.gz	JSQUMEMCGQBJOQ-UHFFFAOYSA-N	-1	1	358.357	3.536	1	0		FHAFMM
O=C([O-])c1ccc2c(c1)/C(=C/CN1CCSCC1)c1ccccc1CO2	ZINC000100814726	222254317	/nfs/dbraw/zinc/25/43/17/222254317.db2.gz	JHZFMQGQDFMTCT-CNHKJKLMSA-N	-1	1	367.470	3.758	1	0		FHAFMM
CC1(C)CCC[C@H]1n1c(=O)cc([O-])n(CCc2cccc(Cl)c2)c1=O	ZINC000101678257	222280327	/nfs/dbraw/zinc/28/03/27/222280327.db2.gz	MTWKHJUQYFVCHB-OAHLLOKOSA-N	-1	1	362.857	3.642	1	0		FHAFMM
CC(C)(Cn1c([O-])cc(=O)n(C2CCCC2)c1=O)c1cccc(Cl)c1	ZINC000101678006	222280851	/nfs/dbraw/zinc/28/08/51/222280851.db2.gz	NCMWKCBRKVEZIW-UHFFFAOYSA-N	-1	1	362.857	3.741	1	0		FHAFMM