smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CCC[C@@H](C)OC2=O	ZINC000140145012	206135681	/nfs/dbraw/zinc/13/56/81/206135681.db2.gz	NEQZWEXWOFPKOT-DDHWEWCSSA-N	-1	3	362.378	1.600	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CCC[C@@H](C)OC2=O	ZINC000140145012	206135687	/nfs/dbraw/zinc/13/56/87/206135687.db2.gz	NEQZWEXWOFPKOT-DDHWEWCSSA-N	-1	3	362.378	1.600	1	30		FDEFHM
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)N[O-])C2CCOCC2)cc1	ZINC000013586008	581093787	/nfs/dbraw/zinc/09/37/87/581093787.db2.gz	IWSABXACJQMTBL-MRXNPFEDSA-N	-1	3	367.423	1.163	1	30		FDEFHM
COc1cc([N+](=O)[O-])ccc1[N-]N=C1C(=O)N(c2ccccc2)N=C1N	ZINC000103801145	206235038	/nfs/dbraw/zinc/23/50/38/206235038.db2.gz	GWNSZTWHTSRXJJ-RGEXLXHISA-N	-1	3	354.326	1.690	3	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CCC[C@@H](C)OC2=O	ZINC000169321710	206250997	/nfs/dbraw/zinc/25/09/97/206250997.db2.gz	NEQZWEXWOFPKOT-OPZMORHOSA-N	-1	3	362.378	1.600	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CCC[C@@H](C)OC2=O	ZINC000169321710	206251001	/nfs/dbraw/zinc/25/10/01/206251001.db2.gz	NEQZWEXWOFPKOT-OPZMORHOSA-N	-1	3	362.378	1.600	1	30		FDEFHM
O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)N[O-]	ZINC000049034920	205169371	/nfs/dbraw/zinc/16/93/71/205169371.db2.gz	RVWKGSCHYRXCNC-UHFFFAOYSA-N	-1	3	372.219	1.954	1	30		FDEFHM
C[C@@H]1CO[C@@H]2C(CN3CCCCC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000052996802	205189677	/nfs/dbraw/zinc/18/96/77/205189677.db2.gz	OXRZFGLACMYMQB-XNAIMREJSA-N	-1	3	362.401	1.645	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CCC[C@@H](C)OC2=O	ZINC000169340315	206252022	/nfs/dbraw/zinc/25/20/22/206252022.db2.gz	NEQZWEXWOFPKOT-WXTQINQTSA-N	-1	3	362.378	1.600	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CCC[C@@H](C)OC2=O	ZINC000169340315	206252025	/nfs/dbraw/zinc/25/20/25/206252025.db2.gz	NEQZWEXWOFPKOT-WXTQINQTSA-N	-1	3	362.378	1.600	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CCC[C@H](C)OC2=O	ZINC000169346706	206252992	/nfs/dbraw/zinc/25/29/92/206252992.db2.gz	NEQZWEXWOFPKOT-RXXMMHJYSA-N	-1	3	362.378	1.600	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CCC[C@H](C)OC2=O	ZINC000169346706	206252996	/nfs/dbraw/zinc/25/29/96/206252996.db2.gz	NEQZWEXWOFPKOT-RXXMMHJYSA-N	-1	3	362.378	1.600	1	30		FDEFHM
C[C@@H]1CO[C@H]2C(CN3CCCCC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@@H]32	ZINC000169362544	206253720	/nfs/dbraw/zinc/25/37/20/206253720.db2.gz	OXRZFGLACMYMQB-VOZBZGINSA-N	-1	3	362.401	1.645	1	30		FDEFHM
Cc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)N[O-])cc3CN2)cc1	ZINC000045370366	205120850	/nfs/dbraw/zinc/12/08/50/205120850.db2.gz	FJXXRZZINKGBFV-KRWDZBQOSA-N	-1	3	355.394	1.532	1	30		FDEFHM
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N[O-])Cc1ccccc1	ZINC000040392554	205067501	/nfs/dbraw/zinc/06/75/01/205067501.db2.gz	JQPPVGRWKBYBAK-CABCVRRESA-N	-1	3	350.415	1.445	1	30		FDEFHM
C[C@@H]1CCC([O-])=C(O)C(=O)C=CCc2cc(N)cc(O)c2C(=O)O[C@H]1C	ZINC000049088308	205169449	/nfs/dbraw/zinc/16/94/49/205169449.db2.gz	MWUMPSGYUKJWIJ-LNOLQLJLSA-N	-1	3	361.394	1.420	1	30		FDEFHM
C[C@@H]1CCC(=O)C(O)=C([O-])C=CCc2cc(N)cc(O)c2C(=O)O[C@H]1C	ZINC000049088308	205169454	/nfs/dbraw/zinc/16/94/54/205169454.db2.gz	MWUMPSGYUKJWIJ-LNOLQLJLSA-N	-1	3	361.394	1.420	1	30		FDEFHM
O=C(NCCO)c1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\[O-])C(=O)N2	ZINC000049802881	221028017	/nfs/dbraw/zinc/02/80/17/221028017.db2.gz	BTUUPCWNNIECIY-TXNUIROASA-N	-1	3	364.361	1.376	1	30		FDEFHM
C[C@](N)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[O-]	ZINC000026643766	581095833	/nfs/dbraw/zinc/09/58/33/581095833.db2.gz	XIOQDQAMCAXVAV-INIZCTEOSA-N	-1	3	350.396	1.475	1	30		FDEFHM
O=C(NC1(C(=O)N[O-])CCOCC1)c1ccc(C#Cc2ccccc2)cc1	ZINC000096910088	206701677	/nfs/dbraw/zinc/70/16/77/206701677.db2.gz	CZSUTYSZVDVZFM-UHFFFAOYSA-N	-1	3	364.401	1.871	1	30		FDEFHM
COC(=O)NCCc1n[n-]c2c1C(=O)C=C(N(C)c1ccccc1)C2=O	ZINC000045388508	208333945	/nfs/dbraw/zinc/33/39/45/208333945.db2.gz	WKBXNLQHNJOWNC-UHFFFAOYSA-N	-1	3	354.366	1.708	1	30		FDEFHM
COC(=O)NCCc1[n-]nc2c1C(=O)C=C(N(C)c1ccccc1)C2=O	ZINC000045388508	208333950	/nfs/dbraw/zinc/33/39/50/208333950.db2.gz	WKBXNLQHNJOWNC-UHFFFAOYSA-N	-1	3	354.366	1.708	1	30		FDEFHM
C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C(=N\O)Cc2cc([O-])cc(O)c2C(=O)O1	ZINC000101499937	209227959	/nfs/dbraw/zinc/22/79/59/209227959.db2.gz	AQIHADOWQLMUNV-QKRIJOFVSA-N	-1	3	365.382	1.478	1	30		FDEFHM
CCc1c(C)cc2c(c1[O-])C(=O)C1=C(C2=O)C(C)(C)O[C@@]1(O)C(=O)OC	ZINC000013366067	207459990	/nfs/dbraw/zinc/45/99/90/207459990.db2.gz	YRVWWGFREKZPIN-LJQANCHMSA-N	-1	3	360.362	1.609	1	30	in-vivo	FDEFHM
CC(=O)O[C@H]1[C@@H](Oc2ccc(=O)[n-]n2)c2cc(C#N)ccc2OC1(C)C	ZINC000034354252	208105853	/nfs/dbraw/zinc/10/58/53/208105853.db2.gz	RSXBUTDNQWTYJU-IRXDYDNUSA-N	-1	3	355.350	1.864	1	30		FDEFHM
COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)N[O-])cc1	ZINC000003821482	206990798	/nfs/dbraw/zinc/99/07/98/206990798.db2.gz	CYYCSKFJEOSZTF-ZDUSSCGKSA-N	-1	3	374.484	1.475	1	30		FDEFHM
CCCCS(=O)(=O)N(CCC(=O)N[O-])CCc1ccc(OC)cc1	ZINC000060049746	208593810	/nfs/dbraw/zinc/59/38/10/208593810.db2.gz	ODXPQIQXCZULDZ-UHFFFAOYSA-N	-1	3	358.460	1.565	1	30		FDEFHM
C=CCOC(=O)N1CCc2c3ccc([O-])c(C(=O)OC)c3oc(=O)c2C1	ZINC000169348332	206759333	/nfs/dbraw/zinc/75/93/33/206759333.db2.gz	VVCAHAKYZRZHMA-UHFFFAOYSA-N	-1	3	359.334	1.966	1	30		FDEFHM
COc1ccc(N(CC(=O)N[O-])S(=O)(=O)c2ccc(OC)cc2)cc1	ZINC000095558114	209080906	/nfs/dbraw/zinc/08/09/06/209080906.db2.gz	NTRZCRRBXHNIOG-UHFFFAOYSA-N	-1	3	366.395	1.405	1	30		FDEFHM
O=C(CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1)N[O-]	ZINC000096284923	222110620	/nfs/dbraw/zinc/11/06/20/222110620.db2.gz	VCASEBIJMMTOBI-UHFFFAOYSA-N	-1	3	354.359	1.188	1	30		FDEFHM
O=C(N[O-])[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2	ZINC000103249744	222328675	/nfs/dbraw/zinc/32/86/75/222328675.db2.gz	HHLZOIRRBIWPTC-NSHDSACASA-N	-1	3	360.482	1.131	1	30		FDEFHM
O=C(N[O-])C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CC1	ZINC000027075183	581099805	/nfs/dbraw/zinc/09/98/05/581099805.db2.gz	OCDVFODZPZVZMF-UHFFFAOYSA-N	-1	3	366.370	1.934	1	30		FDEFHM
C[C@@H](O)[C@@H](NC(=O)NCc1ccc(C#Cc2ccccc2)cc1)C(=O)N[O-]	ZINC000066066588	210102422	/nfs/dbraw/zinc/10/24/22/210102422.db2.gz	MGFWWJBSMCEOSR-RDTXWAMCSA-N	-1	3	367.405	1.140	1	30		FDEFHM
O=C[C@H](Cc1ccccc1)NC(=O)C1=NS(=O)(=O)c2ccccc2[N-]1	ZINC000013864489	211063739	/nfs/dbraw/zinc/06/37/39/211063739.db2.gz	XYABDANVMWFRCN-ZDUSSCGKSA-N	-1	3	357.391	1.126	1	30		FDEFHM
C=C1C[C@@H](C(=O)NC2CC2)N(C(=O)[C@H](CC2CCCC2)CN([O-])C=O)C1	ZINC000066098178	210102016	/nfs/dbraw/zinc/10/20/16/210102016.db2.gz	YDHCDKWXGWFEAE-WBVHZDCISA-N	-1	3	363.458	1.466	1	30		FDEFHM
CC(C)CN(CC(=O)N[O-])S(=O)(=O)c1ccc(C(F)(F)F)cc1	ZINC000013764048	211057529	/nfs/dbraw/zinc/05/75/29/211057529.db2.gz	SWNJNQBYQIREKX-UHFFFAOYSA-N	-1	3	354.350	1.858	1	30		FDEFHM
C[C@@H](NS(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1)C(=O)N[O-]	ZINC000013587219	211041138	/nfs/dbraw/zinc/04/11/38/211041138.db2.gz	KRGLPIMLJAPCTE-SNVBAGLBSA-N	-1	3	359.835	1.157	1	30		FDEFHM
C[N+](C)(C)CC(=O)OCc1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O	ZINC000071317366	221341363	/nfs/dbraw/zinc/34/13/63/221341363.db2.gz	KSAQKEXNYXFGFL-UHFFFAOYSA-O	-1	3	370.381	1.623	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CCC[C@@H](C)OC2=O	ZINC000102051776	222288375	/nfs/dbraw/zinc/28/83/75/222288375.db2.gz	NEQZWEXWOFPKOT-QHSZRYGNSA-N	-1	3	362.378	1.600	1	30	in-vitro	FDEFHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CCC[C@@H](C)OC2=O	ZINC000102051776	222288378	/nfs/dbraw/zinc/28/83/78/222288378.db2.gz	NEQZWEXWOFPKOT-QHSZRYGNSA-N	-1	3	362.378	1.600	1	30	in-vitro	FDEFHM
O=C(N[O-])[C@H]1Cc2ccccc2CN1S(=O)(=O)CCc1ccccc1	ZINC000013797707	211060001	/nfs/dbraw/zinc/06/00/01/211060001.db2.gz	ZQJORJBIVFLYIE-QGZVFWFLSA-N	-1	3	360.435	1.491	1	30		FDEFHM
O=C(N[C@@H](Cc1c[nH]cn1)C(=O)N[O-])c1ccc(C#Cc2ccccc2)cc1	ZINC000096909797	222138123	/nfs/dbraw/zinc/13/81/23/222138123.db2.gz	VIRLRFHANVSLSV-IBGZPJMESA-N	-1	3	374.400	1.656	1	30		FDEFHM
C=C=CCOc1ccc(S(=O)(=O)N(C)[C@H](C(=O)N[O-])C(C)C)cc1	ZINC000013561006	220075058	/nfs/dbraw/zinc/07/50/58/220075058.db2.gz	YUELYEUMPBPPER-HNNXBMFYSA-N	-1	3	354.428	1.557	1	30		FDEFHM
O=C(N[O-])[C@H]1CCS(=O)(=O)N1CCc1ccc(-c2ccccc2)cc1	ZINC000013579354	220076356	/nfs/dbraw/zinc/07/63/56/220076356.db2.gz	PIZFUXJESIVHOO-QGZVFWFLSA-N	-1	3	360.435	1.806	1	30		FDEFHM
CCOCCOc1ccc(S(=O)(=O)N(CC(=O)N[O-])CC(C)C)cc1	ZINC000013764064	220093652	/nfs/dbraw/zinc/09/36/52/220093652.db2.gz	KPHZILOOIGLYMY-UHFFFAOYSA-N	-1	3	374.459	1.254	1	30		FDEFHM
O=C(N[O-])[C@H]1CCCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1	ZINC000003817232	581099755	/nfs/dbraw/zinc/09/97/55/581099755.db2.gz	NVAYQDCPVGCOHV-MRXNPFEDSA-N	-1	3	361.423	1.548	1	30		FDEFHM
O=C(N[O-])[C@H]1COC(c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)=N1	ZINC000013474891	220070137	/nfs/dbraw/zinc/07/01/37/220070137.db2.gz	RLGZUCIHRJQYTR-OAHLLOKOSA-N	-1	3	357.322	1.825	1	30		FDEFHM
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N[O-]	ZINC000013808251	220095949	/nfs/dbraw/zinc/09/59/49/220095949.db2.gz	NJSIDFBPVWKNNH-UHFFFAOYSA-N	-1	3	365.367	1.291	1	30		FDEFHM
C[C@H]1CO[C@H]2C(CN3CCCCC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000052996724	221041472	/nfs/dbraw/zinc/04/14/72/221041472.db2.gz	OXRZFGLACMYMQB-LSKLOWJMSA-N	-1	3	362.401	1.645	1	30		FDEFHM
COc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)N[O-])cc1	ZINC000013801744	220096213	/nfs/dbraw/zinc/09/62/13/220096213.db2.gz	ULILDPSFFUSXJH-LBPRGKRZSA-N	-1	3	360.457	1.085	1	30		FDEFHM
Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N[O-])SCCS3)cc1	ZINC000103249740	222328918	/nfs/dbraw/zinc/32/89/18/222328918.db2.gz	SHSWUYNKOPITQJ-LBPRGKRZSA-N	-1	3	374.509	1.440	1	30		FDEFHM
O=C(N[O-])[C@@H]1CCS(=O)(=O)N1CCc1ccc(-c2ccccc2)cc1	ZINC000013579352	220075945	/nfs/dbraw/zinc/07/59/45/220075945.db2.gz	PIZFUXJESIVHOO-KRWDZBQOSA-N	-1	3	360.435	1.806	1	30		FDEFHM
Cc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3[C@H]2C(=O)N[O-])cc1	ZINC000013588257	220077685	/nfs/dbraw/zinc/07/76/85/220077685.db2.gz	PFIFGQWOKBQYID-INIZCTEOSA-N	-1	3	362.407	1.494	1	30		FDEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)N[O-])C1CCCCC1	ZINC000013779290	220095134	/nfs/dbraw/zinc/09/51/34/220095134.db2.gz	RHWGGEKVTPKRQW-CFVMTHIKSA-N	-1	3	355.479	1.601	1	30		FDEFHM
CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)N[O-])C(C)(C)C)cc1	ZINC000013537392	220072172	/nfs/dbraw/zinc/07/21/72/220072172.db2.gz	GHKVZKUXCOXDAW-AWEZNQCLSA-N	-1	3	354.428	1.287	1	30		FDEFHM
O=C(CNS(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1)N[O-]	ZINC000096284915	222110391	/nfs/dbraw/zinc/11/03/91/222110391.db2.gz	WVHOOIOSMOLBGZ-UHFFFAOYSA-N	-1	3	372.349	1.328	1	30		FDEFHM
COc1ccc(S(=O)(=O)N(OC(C)C)[C@H](C(=O)N[O-])C(C)C)cc1	ZINC000028647450	220581400	/nfs/dbraw/zinc/58/14/00/220581400.db2.gz	BBUAWDNXWDAMGY-AWEZNQCLSA-N	-1	3	360.432	1.556	1	30		FDEFHM
CC(C)CCNC(=O)[C@@H](CCCCCC(=O)N[O-])NC(=O)c1ccco1	ZINC000040577083	220911340	/nfs/dbraw/zinc/91/13/40/220911340.db2.gz	JTNDVLLDJRNOCA-CQSZACIVSA-N	-1	3	367.446	1.996	1	30		FDEFHM
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@@H](OC)C(=O)N[O-]	ZINC000103204220	222325351	/nfs/dbraw/zinc/32/53/51/222325351.db2.gz	HWSKQZPYESSLRV-HZSPNIEDSA-N	-1	3	372.462	1.646	1	30		FDEFHM
CCOC[C@]1(O)[C@H](Oc2ccc(=O)[n-]n2)c2cc(C#N)ccc2OC1(C)C	ZINC000013825257	204555263	/nfs/dbraw/zinc/55/52/63/204555263.db2.gz	QEOZQNNGVAEURV-MJGOQNOKSA-N	-1	3	371.393	1.700	1	30		FDEFHM
C[C@@H]1CCC([O-])=C(O)C(=O)C=CCc2cc(N)cc(O)c2C(=O)O[C@H]1C	ZINC000169333042	206252733	/nfs/dbraw/zinc/25/27/33/206252733.db2.gz	MWUMPSGYUKJWIJ-MMQXKQHJSA-N	-1	3	361.394	1.420	1	30		FDEFHM
C[C@@H]1CCC(=O)C(O)=C([O-])C=CCc2cc(N)cc(O)c2C(=O)O[C@H]1C	ZINC000169333042	206252737	/nfs/dbraw/zinc/25/27/37/206252737.db2.gz	MWUMPSGYUKJWIJ-MMQXKQHJSA-N	-1	3	361.394	1.420	1	30		FDEFHM
C[C@H]1CO[C@@H]2C(CN3CCCCC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@@H]32	ZINC000052996727	205188346	/nfs/dbraw/zinc/18/83/46/205188346.db2.gz	OXRZFGLACMYMQB-SDDDUWNISA-N	-1	3	362.401	1.645	1	30		FDEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)N[O-])C1CCC1)C(C)(C)C	ZINC000028766065	204888714	/nfs/dbraw/zinc/88/87/14/204888714.db2.gz	XGFZWXKDGNCTSR-QLFBSQMISA-N	-1	3	369.506	1.847	1	30		FDEFHM
Cc1ccccc1NC(=O)[C@@H]1Cc2ccc(OCC(=O)N[O-])cc2CN1	ZINC000045370892	205121084	/nfs/dbraw/zinc/12/10/84/205121084.db2.gz	ZXVSXNSLJRCINL-KRWDZBQOSA-N	-1	3	355.394	1.532	1	30		FDEFHM
Cc1cccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)N[O-])cc3CN2)c1	ZINC000045372847	205121446	/nfs/dbraw/zinc/12/14/46/205121446.db2.gz	OBAGZECUBIHECE-KRWDZBQOSA-N	-1	3	355.394	1.532	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CCC[C@@H](C)OC2=O	ZINC000135706108	206129040	/nfs/dbraw/zinc/12/90/40/206129040.db2.gz	NEQZWEXWOFPKOT-CKWCEWMGSA-N	-1	3	362.378	1.600	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CCC[C@@H](C)OC2=O	ZINC000135706108	206129045	/nfs/dbraw/zinc/12/90/45/206129045.db2.gz	NEQZWEXWOFPKOT-CKWCEWMGSA-N	-1	3	362.378	1.600	1	30		FDEFHM
O=C1c2c([O-])ccc(O)c2C(=O)C(NCCCN2CCOCC2)=C1Cl	ZINC000102956988	222314727	/nfs/dbraw/zinc/31/47/27/222314727.db2.gz	JDQQDOBAFLCUBI-UHFFFAOYSA-N	-1	3	366.801	1.239	1	30		FDEFHM
O=C1c2c(O)ccc([O-])c2C(=O)C(NCCCN2CCOCC2)=C1Cl	ZINC000102956988	222314730	/nfs/dbraw/zinc/31/47/30/222314730.db2.gz	JDQQDOBAFLCUBI-UHFFFAOYSA-N	-1	3	366.801	1.239	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CCC[C@H](C)OC2=O	ZINC000140141753	209378935	/nfs/dbraw/zinc/37/89/35/209378935.db2.gz	NEQZWEXWOFPKOT-PFQSJGKSSA-N	-1	3	362.378	1.600	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CCC[C@H](C)OC2=O	ZINC000140141753	209378938	/nfs/dbraw/zinc/37/89/38/209378938.db2.gz	NEQZWEXWOFPKOT-PFQSJGKSSA-N	-1	3	362.378	1.600	1	30		FDEFHM
C[C@@H](C(=O)N[O-])N1CCN(c2ccc(OCc3ccccn3)cc2)C1=O	ZINC000040875548	208272768	/nfs/dbraw/zinc/27/27/68/208272768.db2.gz	BEIJMRWQUDJPKK-ZDUSSCGKSA-N	-1	3	356.382	1.797	1	30		FDEFHM
C[C@@](CCc1cc(-c2cccc(F)c2)on1)(C(=O)N[O-])S(C)(=O)=O	ZINC000095554742	209079534	/nfs/dbraw/zinc/07/95/34/209079534.db2.gz	HCAKSFLTMKRPJR-OAHLLOKOSA-N	-1	3	356.375	1.722	1	30		FDEFHM
CC#CCOc1ccc(S(=O)(=O)[C@H](C(=O)N[O-])C2CCOCC2)cc1	ZINC000013586006	581093819	/nfs/dbraw/zinc/09/38/19/581093819.db2.gz	IWSABXACJQMTBL-INIZCTEOSA-N	-1	3	367.423	1.163	1	30		FDEFHM
CC(C)CCNC(=O)[C@@H]1CCCN1C(=O)N(CCC(C)C)CC(=O)N[O-]	ZINC000034338150	208105073	/nfs/dbraw/zinc/10/50/73/208105073.db2.gz	NOXZTWCSCDTWKJ-HNNXBMFYSA-N	-1	3	370.494	1.587	1	30		FDEFHM
CC(C)CCNC(=O)[C@H](CCCCCC(=O)N[O-])NC(=O)c1ccco1	ZINC000040577085	208256621	/nfs/dbraw/zinc/25/66/21/208256621.db2.gz	JTNDVLLDJRNOCA-AWEZNQCLSA-N	-1	3	367.446	1.996	1	30		FDEFHM
CCCCOc1ccc(S(=O)(=O)C2(C(=O)N[O-])CCOCC2)cc1	ZINC000026470828	581093782	/nfs/dbraw/zinc/09/37/82/581093782.db2.gz	MIMMUUIYLKITIG-UHFFFAOYSA-N	-1	3	357.428	1.694	1	30		FDEFHM
C[C@@H](C(=O)N[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)F	ZINC000013840059	211064117	/nfs/dbraw/zinc/06/41/17/211064117.db2.gz	BDYCFJVHARVNSQ-ZETCQYMHSA-N	-1	3	371.293	1.140	1	30		FDEFHM
COc1ccc(S(=O)(=O)[N-]c2cccc(C#C/C=C/C(=O)NO)c2)cc1	ZINC000013604335	210143026	/nfs/dbraw/zinc/14/30/26/210143026.db2.gz	SUPLGHQUCGSVSA-FPYGCLRLSA-N	-1	3	372.402	1.909	1	30		FDEFHM
COc1ccc(S(=O)(=O)N(CC(=O)N[O-])CC2CCCCC2)cc1	ZINC000013764075	211058165	/nfs/dbraw/zinc/05/81/65/211058165.db2.gz	ACNMHGIRAHNELL-UHFFFAOYSA-N	-1	3	356.444	1.772	1	30		FDEFHM
O=C(c1ccc2c(c1)/C(=C1/[N-]c3ccccc3C1=O)C(=O)N2)N1CCNCC1	ZINC000102075116	222289398	/nfs/dbraw/zinc/28/93/98/222289398.db2.gz	GUHMOPLIDNNJEV-ZCXUNETKSA-N	-1	3	374.400	1.704	1	30		FDEFHM
CCc1c(C)cc2c(c1[O-])C(=O)C1=C(C2=O)C(C)(C)O[C@]1(O)C(=O)OC	ZINC000013366065	210181030	/nfs/dbraw/zinc/18/10/30/210181030.db2.gz	YRVWWGFREKZPIN-IBGZPJMESA-N	-1	3	360.362	1.609	1	30	in-vivo	FDEFHM
C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)N[O-]	ZINC000003818661	210103717	/nfs/dbraw/zinc/10/37/17/210103717.db2.gz	VUYMSCCEGRLBAF-BEFAXECRSA-N	-1	3	362.385	1.074	1	30	in-vitro	FDEFHM
COc1ccc(S(=O)(=O)N2CCCCC(C)(C)[C@@H]2C(=O)N[O-])cc1	ZINC000013801752	211060545	/nfs/dbraw/zinc/06/05/45/211060545.db2.gz	TVNINFNNQVBJHI-AWEZNQCLSA-N	-1	3	356.444	1.770	1	30		FDEFHM
C=C=CCOc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)N[O-])C(C)C)cc1	ZINC000013561005	211039578	/nfs/dbraw/zinc/03/95/78/211039578.db2.gz	YUELYEUMPBPPER-OAHLLOKOSA-N	-1	3	354.428	1.557	1	30		FDEFHM
COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)N[O-])cc1	ZINC000001488165	210355881	/nfs/dbraw/zinc/35/58/81/210355881.db2.gz	CYYCSKFJEOSZTF-CYBMUJFWSA-N	-1	3	374.484	1.475	1	30	in-vivo	FDEFHM
O=C1C([O-])=CC2(Oc3cccc4cccc(c43)O2)[C@@]23O[C@@]12[C@@H](O)CC[C@H]3O	ZINC000003916978	210179198	/nfs/dbraw/zinc/17/91/98/210179198.db2.gz	MSTYDXFTEDQSAZ-IDENBPMYSA-N	-1	3	368.341	1.355	1	30		FDEFHM
CC(C)[C@@H]([N-]S(=O)(=O)c1ccc(-c2cnns2)s1)C(=O)NO	ZINC000014946077	211106922	/nfs/dbraw/zinc/10/69/22/211106922.db2.gz	QAGVYRGCMBNEEA-SNVBAGLBSA-N	-1	3	362.458	1.075	1	30		FDEFHM
O=C(N[O-])[C@@H]1CSCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1	ZINC000073296050	221563245	/nfs/dbraw/zinc/56/32/45/221563245.db2.gz	UNRBDNFPHSIAEP-HNNXBMFYSA-N	-1	3	364.448	1.923	1	30		FDEFHM
CN1C(C(=O)Nc2ccc(O)cn2)=C([O-])c2sccc2S1(=O)=O	ZINC000005140766	571688000	/nfs/dbraw/zinc/68/80/00/571688000.db2.gz	INPPRTDYEGRTIU-RAXLEYEMSA-N	-1	3	353.381	1.505	1	30	endogenous,world	FDEFHM
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CCC[C@H](C)OC2=O	ZINC000096177040	222068149	/nfs/dbraw/zinc/06/81/49/222068149.db2.gz	NEQZWEXWOFPKOT-JADIVCKYSA-N	-1	3	362.378	1.600	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CCC[C@H](C)OC2=O	ZINC000096177040	222068153	/nfs/dbraw/zinc/06/81/53/222068153.db2.gz	NEQZWEXWOFPKOT-JADIVCKYSA-N	-1	3	362.378	1.600	1	30		FDEFHM
C=C1C[C@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(OCCCC)cc2)C1	ZINC000013803452	220095685	/nfs/dbraw/zinc/09/56/85/220095685.db2.gz	WGVFUINCAVSVGT-OAHLLOKOSA-N	-1	3	354.428	1.690	1	30		FDEFHM
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)N[O-])c1ccccc1	ZINC000013439887	220067546	/nfs/dbraw/zinc/06/75/46/220067546.db2.gz	LWQVGCDPZDYMHI-BBRMVZONSA-N	-1	3	355.394	1.097	1	30		FDEFHM
CC(C)C(=O)N[C@H](C(=O)N(CC(=O)N[O-])CC1CCCC1)C(C)(C)C	ZINC000058534383	221120428	/nfs/dbraw/zinc/12/04/28/221120428.db2.gz	MAOHXWSUBYKEOF-OAHLLOKOSA-N	-1	3	355.479	1.698	1	30		FDEFHM
C[C@@H](O)[C@H](C(=O)N[O-])n1[nH]c2cc(C#Cc3ccccc3)ccc2c1=O	ZINC000066076583	221239253	/nfs/dbraw/zinc/23/92/53/221239253.db2.gz	YVUWWXGEAKZKOR-SJKOYZFVSA-N	-1	3	351.362	1.157	1	30		FDEFHM
C[C@@](N)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[O-]	ZINC000026643760	581095799	/nfs/dbraw/zinc/09/57/99/581095799.db2.gz	XIOQDQAMCAXVAV-MRXNPFEDSA-N	-1	3	350.396	1.475	1	30		FDEFHM
O=C(N[O-])[C@@H]1COC(c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)=N1	ZINC000013474890	220069912	/nfs/dbraw/zinc/06/99/12/220069912.db2.gz	RLGZUCIHRJQYTR-HNNXBMFYSA-N	-1	3	357.322	1.825	1	30		FDEFHM
C#CC[C@@](Cc1cccnc1)(C(=O)N[O-])S(=O)(=O)c1ccc(OC)cc1	ZINC000013520850	220071132	/nfs/dbraw/zinc/07/11/32/220071132.db2.gz	FVYBFRCALRJYHO-GOSISDBHSA-N	-1	3	374.418	1.374	1	30		FDEFHM
O=C1C=C[C@]23Oc4ccc([O-])c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1C5=O	ZINC000014679381	220129709	/nfs/dbraw/zinc/12/97/09/220129709.db2.gz	YMTRIUFFDHMDKK-WTGUMLROSA-N	-1	3	362.293	1.916	1	30	in-vivo	FDEFHM
O=C(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N[O-]	ZINC000049942611	221028792	/nfs/dbraw/zinc/02/87/92/221028792.db2.gz	HCROXQLTPVBTKP-UHFFFAOYSA-N	-1	3	353.422	1.816	1	30		FDEFHM
CC1(C)O[C@H](CO[P@@]2(=O)OCc3ccccc3O2)[C@H](C(=O)N[O-])O1	ZINC000058575989	221121396	/nfs/dbraw/zinc/12/13/96/221121396.db2.gz	LIWFMQDCXSUFSQ-DNLDONJPSA-N	-1	3	359.271	1.746	1	30		FDEFHM
O=C(CNS(=O)(=O)c1ccc(OCc2cccc(F)c2)cc1)N[O-]	ZINC000096284919	222111110	/nfs/dbraw/zinc/11/11/10/222111110.db2.gz	IVQNYNVXTUYYFR-UHFFFAOYSA-N	-1	3	354.359	1.188	1	30		FDEFHM
CCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)[C@H](F)C(=O)N[O-]	ZINC000013587652	220077184	/nfs/dbraw/zinc/07/71/84/220077184.db2.gz	JMMMLKBMXVFAAW-ILXRZTDVSA-N	-1	3	373.469	1.934	1	30		FDEFHM
CC(C)C[C@H](C(=O)N[O-])C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1	ZINC000013777206	220094393	/nfs/dbraw/zinc/09/43/93/220094393.db2.gz	WVXYEZUPRPJJNH-CVEARBPZSA-N	-1	3	361.442	1.462	1	30		FDEFHM
C[C@@H](C(=O)N[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)F	ZINC000013863149	220098112	/nfs/dbraw/zinc/09/81/12/220098112.db2.gz	KQMMVXQYHJCVCO-ZETCQYMHSA-N	-1	3	371.293	1.140	1	30		FDEFHM
C[C@@H]1CO[C@H]2C(CN3CCCCC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000052996801	221041566	/nfs/dbraw/zinc/04/15/66/221041566.db2.gz	OXRZFGLACMYMQB-ONUMYQOESA-N	-1	3	362.401	1.645	1	30		FDEFHM
CC(C)[C@H](C(=O)N[O-])N(CC#N)S(=O)(=O)c1ccc(OCCF)cc1	ZINC000096934274	222142408	/nfs/dbraw/zinc/14/24/08/222142408.db2.gz	NTDGKPHATDVYNT-CQSZACIVSA-N	-1	3	373.406	1.079	1	30		FDEFHM
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[O-])cc1	ZINC000013764066	220093826	/nfs/dbraw/zinc/09/38/26/220093826.db2.gz	HYKIXGPXDGBTKU-UHFFFAOYSA-N	-1	3	364.423	1.434	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CCC[C@@H](C)OC2=O	ZINC000014852070	220133649	/nfs/dbraw/zinc/13/36/49/220133649.db2.gz	NEQZWEXWOFPKOT-PFPBLBPWSA-N	-1	3	362.378	1.600	1	30		FDEFHM
COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CCC[C@@H](C)OC2=O	ZINC000014852070	220133650	/nfs/dbraw/zinc/13/36/50/220133650.db2.gz	NEQZWEXWOFPKOT-PFPBLBPWSA-N	-1	3	362.378	1.600	1	30		FDEFHM