smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(Br)cc23)CC1	ZINC000036353857	569147820	/nfs/dbraw/zinc/14/78/20/569147820.db2.gz	CNFTXOHRUSNKEM-MRXNPFEDSA-N	-2	1	410.268	1.862	50	0		HDAAML
CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCc3n[nH]c(=O)[n-]3)cc2)cc1	ZINC000078995212	569423113	/nfs/dbraw/zinc/42/31/13/569423113.db2.gz	OBCIQZJGJSMIIW-UHFFFAOYSA-N	-2	1	417.447	1.228	50	0		HDAAML
O=C([O-])c1cnc2ccc(S(=O)(=O)[N-]c3ccc4[nH]c(=O)[nH]c4c3)cc2c1O	ZINC000032099721	526341198	/nfs/dbraw/zinc/34/11/98/526341198.db2.gz	AJVDANQLGALIDB-UHFFFAOYSA-N	-2	1	400.372	1.197	50	0		HDAAML
CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2c([O-])cc(C)cc2oc1=O)C(=O)[O-]	ZINC000020609966	568636857	/nfs/dbraw/zinc/63/68/57/568636857.db2.gz	VJKRTLMTBHGSHQ-WYRIXSBYSA-N	-2	1	418.446	1.390	50	0	biogenic	HDAAML
CCOC(=O)c1c[nH]c(=O)c([C@H](CC(=O)[O-])c2cc(OC)c3c(c2)OCCO3)c1[O-]	ZINC000217787652	568912071	/nfs/dbraw/zinc/91/20/71/568912071.db2.gz	NWMOYLGYLSQATK-LLVKDONJSA-N	-2	1	419.386	1.644	50	0	biogenic	HDAAML
CCOC(=O)c1c[nH]c(=O)c([C@@H](CC(=O)[O-])c2cc(OC)c(O)c(OC)c2)c1[O-]	ZINC000217878099	568917314	/nfs/dbraw/zinc/91/73/14/568917314.db2.gz	WWXNQQCGRHTKAD-JTQLQIEISA-N	-2	1	407.375	1.587	50	0	biogenic	HDAAML
Cc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1	ZINC000012787344	568960578	/nfs/dbraw/zinc/96/05/78/568960578.db2.gz	PVJCBPAFEOOOFO-UHFFFAOYSA-N	-2	1	410.473	1.935	50	0		HDAAML
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[N@H+]3CCC[C@H]3C(=O)[O-])c2c1	ZINC000036357842	569149278	/nfs/dbraw/zinc/14/92/78/569149278.db2.gz	GFDJTZXIXGBLRK-YOEHRIQHSA-N	-2	1	403.391	1.646	50	0		HDAAML
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCC[C@H]3C(=O)[O-])c2c1	ZINC000036357842	569149279	/nfs/dbraw/zinc/14/92/79/569149279.db2.gz	GFDJTZXIXGBLRK-YOEHRIQHSA-N	-3	1	403.391	1.646	50	0		HDAAML
COc1cc(C(=O)[O-])cc(NS(=O)(=O)c2ccc(OCC(=O)[O-])cc2)c1OC	ZINC000072306288	558765615	/nfs/dbraw/zinc/76/56/15/558765615.db2.gz	WHPQMRGONSGPQS-UHFFFAOYSA-N	-2	1	411.388	1.666	50	0		HDAAML
CN(C)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1	ZINC000005135037	559250317	/nfs/dbraw/zinc/25/03/17/559250317.db2.gz	WYHIPJMSLRIHIE-UHFFFAOYSA-N	-2	1	412.489	1.755	50	0		HDAAML
O=C([O-])c1cc2c(cc1[N-]S(=O)(=O)c1cc3c(c(C(=O)[O-])c1)OCCO3)OCO2	ZINC000095954771	568669117	/nfs/dbraw/zinc/66/91/17/568669117.db2.gz	YALIFSVMYDOLEW-UHFFFAOYSA-N	-3	1	423.355	1.384	50	0		HDAAML
O=C([O-])Cc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	ZINC000013362537	558530616	/nfs/dbraw/zinc/53/06/16/558530616.db2.gz	HCFHLTFSCWKZSI-UHFFFAOYSA-N	-2	1	424.500	1.899	50	0		HDAAML
CC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)c1	ZINC000026528670	558662338	/nfs/dbraw/zinc/66/23/38/558662338.db2.gz	IZZRTPUGRRRXSG-UHFFFAOYSA-N	-2	1	404.400	1.500	50	0		HDAAML
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2ccc(F)cc2C(=O)[O-])c1	ZINC000033047690	558883546	/nfs/dbraw/zinc/88/35/46/558883546.db2.gz	AVPMPPAYWFDATB-UHFFFAOYSA-N	-2	1	411.363	1.898	50	0		HDAAML
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	ZINC000002311996	557336491	/nfs/dbraw/zinc/33/64/91/557336491.db2.gz	NOIUZXUEGCOAEW-UHFFFAOYSA-N	-2	1	411.461	1.271	50	0		HDAAML
CCNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1	ZINC000012521274	568841679	/nfs/dbraw/zinc/84/16/79/568841679.db2.gz	NNPHAWUTVXUSBZ-UHFFFAOYSA-N	-2	1	402.425	1.623	50	0		HDAAML
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[N@H+]1CCC[C@@H](C(=O)[O-])C1	ZINC000031820937	568933225	/nfs/dbraw/zinc/93/32/25/568933225.db2.gz	MIBVTHRQJZFVKN-ADLMAVQZSA-N	-2	1	417.418	1.894	50	0		HDAAML
O=CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000036358003	569149423	/nfs/dbraw/zinc/14/94/23/569149423.db2.gz	QOXMKQWZBUVYQR-INIZCTEOSA-N	-2	1	424.251	1.388	50	0		HDAAML
Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000002111570	569284090	/nfs/dbraw/zinc/28/40/90/569284090.db2.gz	DSAZMYNVUKSJTB-INIZCTEOSA-N	-2	1	418.446	1.471	50	0	biogenic	HDAAML
O=C([O-])c1ccc(S(=O)(=O)[N-]c2cccc(CN3C(=O)CNC3=O)c2)cc1Cl	ZINC000072304016	558756775	/nfs/dbraw/zinc/75/67/75/558756775.db2.gz	NBLZCSDSPRCMLG-UHFFFAOYSA-N	-2	1	423.834	1.891	50	0		HDAAML
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[N@H+]1CCC[C@H](C(=O)[O-])C1	ZINC000035585629	569046102	/nfs/dbraw/zinc/04/61/02/569046102.db2.gz	MIBVTHRQJZFVKN-VOJFVSQTSA-N	-2	1	417.418	1.894	50	0		HDAAML
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[N@H+]3CCC[C@H]3C(=O)[O-])c2c1	ZINC000036357843	569149292	/nfs/dbraw/zinc/14/92/92/569149292.db2.gz	GFDJTZXIXGBLRK-WMLDXEAASA-N	-2	1	403.391	1.646	50	0		HDAAML
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCC[C@H]3C(=O)[O-])c2c1	ZINC000036357843	569149293	/nfs/dbraw/zinc/14/92/93/569149293.db2.gz	GFDJTZXIXGBLRK-WMLDXEAASA-N	-3	1	403.391	1.646	50	0		HDAAML
CN(C)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(F)c(F)c(C(=O)[O-])c2)cc1	ZINC000079044931	569425155	/nfs/dbraw/zinc/42/51/55/569425155.db2.gz	JFGMQEFOWFRHEF-UHFFFAOYSA-N	-2	1	420.415	1.714	50	0		HDAAML
COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)NCC(=O)[O-])cc1	ZINC000003334114	557475916	/nfs/dbraw/zinc/47/59/16/557475916.db2.gz	RFQYDFUCFUAZRK-UHFFFAOYSA-N	-2	1	408.388	1.009	50	0		HDAAML
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)cc1NC(C)=O	ZINC000013262011	558528144	/nfs/dbraw/zinc/52/81/44/558528144.db2.gz	YRKCMIQSUNRSRI-UHFFFAOYSA-N	-2	1	421.431	1.269	50	0		HDAAML
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(S(C)(=O)=O)ccc1F	ZINC000023144897	558538114	/nfs/dbraw/zinc/53/81/14/558538114.db2.gz	LRPLXSIZAMGBCB-UHFFFAOYSA-N	-2	1	403.409	1.737	50	0		HDAAML
O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCCC3)c2)c1	ZINC000034874254	558786369	/nfs/dbraw/zinc/78/63/69/558786369.db2.gz	DCMIZRRZFBWZJK-UHFFFAOYSA-N	-2	1	410.473	1.970	50	0		HDAAML
CC(=O)N1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)/C=C/C(=O)[O-])ccc32)CC1	ZINC000032102211	519590999	/nfs/dbraw/zinc/59/09/99/519590999.db2.gz	SPGWZQKCCYDPBW-PXPVJAHISA-N	-2	1	414.418	1.037	50	0		HDAAML
O=C([O-])c1cc(F)ccc1[N-]S(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1	ZINC000042625385	526347863	/nfs/dbraw/zinc/34/78/63/526347863.db2.gz	FDUWDVXWPINPAW-UHFFFAOYSA-N	-2	1	414.436	1.765	50	0		HDAAML
O=C([O-])[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2)C1	ZINC000032080847	527658114	/nfs/dbraw/zinc/65/81/14/527658114.db2.gz	RCPYHRDFJCZIRM-GFCCVEGCSA-N	-2	1	418.427	1.696	50	0		HDAAML
O=C([O-])COc1c(Br)cc(/C=C2/NC(=O)[N-]C2=O)cc1Br	ZINC000009260595	557833156	/nfs/dbraw/zinc/83/31/56/557833156.db2.gz	HMQZUFGLRLYZCF-FPYGCLRLSA-N	-2	1	420.013	1.855	50	0		HDAAML
C[C@@H](Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[n-]1)C(=O)[O-]	ZINC000005082431	559242845	/nfs/dbraw/zinc/24/28/45/559242845.db2.gz	CNVVPDMPSZLZSK-SCSAIBSYSA-N	-2	1	403.214	1.525	50	0		HDAAML
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[N@H+]3CCC[C@@H](C(=O)[O-])C3)c2c1	ZINC000227177105	569040033	/nfs/dbraw/zinc/04/00/33/569040033.db2.gz	BDYRHOSXXUCBQZ-ZMZPIMSZSA-N	-2	1	417.418	1.894	50	0		HDAAML
O=CN1CCN([C@@H](C(=O)[O-])c2cn(CC(=O)[O-])c3cc(Br)ccc23)CC1	ZINC000036358004	569149398	/nfs/dbraw/zinc/14/93/98/569149398.db2.gz	QOXMKQWZBUVYQR-MRXNPFEDSA-N	-2	1	424.251	1.388	50	0		HDAAML
COc1ccc(F)c([N-]S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c1C(=O)[O-]	ZINC000095451675	568614735	/nfs/dbraw/zinc/61/47/35/568614735.db2.gz	UOVFOOPEXTZPDZ-UHFFFAOYSA-N	-2	1	411.411	1.897	50	0		HDAAML
CN1C(=O)Cc2cc(S(=O)(=O)[N-]c3ccc(C(=O)NCCC(=O)[O-])cc3)ccc21	ZINC000012648355	568885929	/nfs/dbraw/zinc/88/59/29/568885929.db2.gz	ZWPGAZWMXXTACS-UHFFFAOYSA-N	-2	1	417.443	1.211	50	0		HDAAML
O=C([O-])c1cc(F)ccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1	ZINC000032596942	526347740	/nfs/dbraw/zinc/34/77/40/526347740.db2.gz	KOHFRLSINWJVCE-UHFFFAOYSA-N	-2	1	414.436	1.765	50	0		HDAAML
CCOC(=O)c1c[nH]c(=O)c([C@@H](CC(=O)[O-])c2cc(OC)c3c(c2)OCCO3)c1[O-]	ZINC000217787721	568912075	/nfs/dbraw/zinc/91/20/75/568912075.db2.gz	NWMOYLGYLSQATK-NSHDSACASA-N	-2	1	419.386	1.644	50	0	biogenic	HDAAML
CS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])cc3)cc21	ZINC000011904004	132351850	/nfs/dbraw/zinc/35/18/50/132351850.db2.gz	HCMDOWAGMBADPK-UHFFFAOYSA-N	-2	1	410.473	1.898	50	0		HDAAML
CC(=O)N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)/C=C/C(=O)[O-])cc32)CC1	ZINC000032089637	519590231	/nfs/dbraw/zinc/59/02/31/519590231.db2.gz	VCJKRZQWUYIENY-VZSQWMKGSA-N	-2	1	414.418	1.037	50	0		HDAAML
O=C([O-])[C@H]1CC(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2)C1	ZINC000032080846	526316770	/nfs/dbraw/zinc/31/67/70/526316770.db2.gz	RCPYHRDFJCZIRM-LBPRGKRZSA-N	-2	1	418.427	1.696	50	0		HDAAML
CCS(=O)(=O)[N-]c1cc2c(cc1OC)n(S(=O)(=O)CC)c(C)c2C(=O)[O-]	ZINC000006142931	557690675	/nfs/dbraw/zinc/69/06/75/557690675.db2.gz	MZWHELVWIHMDDS-UHFFFAOYSA-N	-2	1	404.466	1.616	50	0		HDAAML
CCS(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000170591076	569240634	/nfs/dbraw/zinc/24/06/34/569240634.db2.gz	HUWPZRCTBUDGME-UHFFFAOYSA-N	-2	1	414.461	1.956	50	0		HDAAML
COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)cc1S(N)(=O)=O	ZINC000013079033	569408811	/nfs/dbraw/zinc/40/88/11/569408811.db2.gz	NMPAWGLRCKXOGZ-UHFFFAOYSA-N	-2	1	414.461	1.458	50	0		HDAAML
CCOC(=O)c1c[nH]c(=O)c([C@@H](CC(=O)[O-])c2cc(OC)c(OC)cc2OC)c1[O-]	ZINC000217735671	568908800	/nfs/dbraw/zinc/90/88/00/568908800.db2.gz	ROCLNEOFGZEHOC-NSHDSACASA-N	-2	1	421.402	1.890	50	0	biogenic	HDAAML
O=C([O-])C[C@@H]1CN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)CCO1	ZINC000170672685	569297781	/nfs/dbraw/zinc/29/77/81/569297781.db2.gz	TZEZDMUQSUSWCS-MRXNPFEDSA-N	-2	1	404.444	1.803	50	0		HDAAML
CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2[O-])cc1	ZINC000072313016	558838514	/nfs/dbraw/zinc/83/85/14/558838514.db2.gz	ZLWBKJKDANWHAW-UHFFFAOYSA-N	-2	1	414.461	1.580	50	0		HDAAML
COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3[O-])=NN2C(C)=O)cc1OC	ZINC000101495064	560796122	/nfs/dbraw/zinc/79/61/22/560796122.db2.gz	GMCXEXVDQFDPLJ-LBPRGKRZSA-N	-2	1	404.448	1.863	50	0		HDAAML
NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2cc(Cl)c(F)c(C(=O)[O-])c2)c1	ZINC000084379880	568948463	/nfs/dbraw/zinc/94/84/63/568948463.db2.gz	BHTFUXIPTZDJDG-UHFFFAOYSA-N	-2	1	408.816	1.626	50	0		HDAAML
C[C@H](Sc1nc(N)c(NC(=O)c2ccc(Br)o2)c(=O)[n-]1)C(=O)[O-]	ZINC000005082429	559242839	/nfs/dbraw/zinc/24/28/39/559242839.db2.gz	CNVVPDMPSZLZSK-BYPYZUCNSA-N	-2	1	403.214	1.525	50	0		HDAAML
COc1ccc2c(c1)c([C@@H](C(=O)[O-])N1CCN(C(C)=O)CC1)cn2CCC(=O)[O-]	ZINC000036359299	569150629	/nfs/dbraw/zinc/15/06/29/569150629.db2.gz	ROVMWVYHZHNEDL-IBGZPJMESA-N	-2	1	403.435	1.414	50	0		HDAAML
O=C([O-])CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1	ZINC000004776570	557596947	/nfs/dbraw/zinc/59/69/47/557596947.db2.gz	MFTCQKCUPVUQRX-UHFFFAOYSA-N	-2	1	417.443	1.429	50	0		HDAAML
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[N@H+]1CCC[C@H](C(=O)[O-])C1	ZINC000035585632	569046117	/nfs/dbraw/zinc/04/61/17/569046117.db2.gz	MIBVTHRQJZFVKN-BBATYDOGSA-N	-2	1	417.418	1.894	50	0		HDAAML
COc1ccc2c(c1)c([C@H](C(=O)[O-])N1CCN(C(C)=O)CC1)cn2CCC(=O)[O-]	ZINC000036359300	569150652	/nfs/dbraw/zinc/15/06/52/569150652.db2.gz	ROVMWVYHZHNEDL-LJQANCHMSA-N	-2	1	403.435	1.414	50	0		HDAAML
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[N@H+]3CCC[C@H](C(=O)[O-])C3)c2c1	ZINC000036360362	569151466	/nfs/dbraw/zinc/15/14/66/569151466.db2.gz	BDYRHOSXXUCBQZ-VOJFVSQTSA-N	-2	1	417.418	1.894	50	0		HDAAML
CC(=O)N1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031818205	568932661	/nfs/dbraw/zinc/93/26/61/568932661.db2.gz	HWQUGQQQVBDTCE-IBGZPJMESA-N	-2	1	416.434	1.261	50	0		HDAAML
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(c3ncccn3)CC2)c2ccc(F)cc21	ZINC000036357124	569148812	/nfs/dbraw/zinc/14/88/12/569148812.db2.gz	JLWCIAIMSGGOTM-GOSISDBHSA-N	-2	1	413.409	1.603	50	0		HDAAML
CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cc3c(c(C(=O)[O-])c2)OCCO3)cc1	ZINC000079020502	569424263	/nfs/dbraw/zinc/42/42/63/569424263.db2.gz	WJZJYNKMWSRTJV-UHFFFAOYSA-N	-2	1	413.429	1.360	50	0		HDAAML
CC(=O)N1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000031818200	519589964	/nfs/dbraw/zinc/58/99/64/519589964.db2.gz	HWQUGQQQVBDTCE-LJQANCHMSA-N	-2	1	416.434	1.261	50	0		HDAAML
Cc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1	ZINC000024841637	558616972	/nfs/dbraw/zinc/61/69/72/558616972.db2.gz	YJVUKKGJAUUXSW-UHFFFAOYSA-N	-2	1	410.473	1.935	50	0		HDAAML
COc1ccc([C@H]2CC(c3c(=O)[nH]c(=S)n(C)c3[O-])=NN2C(C)=O)cc1OC	ZINC000101495067	560796103	/nfs/dbraw/zinc/79/61/03/560796103.db2.gz	GMCXEXVDQFDPLJ-GFCCVEGCSA-N	-2	1	404.448	1.863	50	0		HDAAML
CC(=O)c1ccc(S(=O)(=O)[N-]c2cnc(N3CCOCC3)c(C(=O)[O-])c2)cc1	ZINC000064843439	569106871	/nfs/dbraw/zinc/10/68/71/569106871.db2.gz	UUVKKCGQGNHQQX-UHFFFAOYSA-N	-2	1	405.432	1.620	50	0		HDAAML
O=C([O-])/C=C/c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)cc1	ZINC000006471595	571317465	/nfs/dbraw/zinc/31/74/65/571317465.db2.gz	FCGICWBCSQZERW-XCVCLJGOSA-N	-3	1	404.400	1.400	50	0		HDAAML
Cc1ccc(-c2nc3[nH]c(=O)[n-]c([O-])c-3c2-c2c(=O)[nH]c(=O)[nH]c2-n2cccc2)cc1	ZINC000046009243	568423642	/nfs/dbraw/zinc/42/36/42/568423642.db2.gz	OLAOXQJQAUAJFE-UHFFFAOYSA-N	-2	1	416.397	1.354	50	0		HDAAML
COc1cc(S(=O)(=O)[N-]c2cccc(-n3cn[nH]c3=O)c2)cc(C(=O)[O-])c1OC	ZINC000095941730	568662389	/nfs/dbraw/zinc/66/23/89/568662389.db2.gz	DUDBHUYIFLSFOY-UHFFFAOYSA-N	-2	1	420.403	1.077	50	0		HDAAML
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)NC2CC2)cc1	ZINC000012631447	568883514	/nfs/dbraw/zinc/88/35/14/568883514.db2.gz	UECFGHLYVSPYCX-UHFFFAOYSA-N	-2	1	410.473	1.935	50	0		HDAAML
O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[N@H+]1CCC[C@@H](C(=O)[O-])C1	ZINC000031820941	568933185	/nfs/dbraw/zinc/93/31/85/568933185.db2.gz	MIBVTHRQJZFVKN-ZMZPIMSZSA-N	-2	1	417.418	1.894	50	0		HDAAML
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(c3ncccn3)CC2)c2ccc(F)cc21	ZINC000036357123	569148814	/nfs/dbraw/zinc/14/88/14/569148814.db2.gz	JLWCIAIMSGGOTM-SFHVURJKSA-N	-2	1	413.409	1.603	50	0		HDAAML
CC[C@@H](C)[C@H](NC(=O)CNC(=O)Cc1c(C)c2ccc([O-])cc2oc1=O)C(=O)[O-]	ZINC000002108406	569283700	/nfs/dbraw/zinc/28/37/00/569283700.db2.gz	IIZWEFCOOOTQDQ-MGNBDDOMSA-N	-2	1	404.419	1.081	50	0	biogenic	HDAAML
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000002972421	557433040	/nfs/dbraw/zinc/43/30/40/557433040.db2.gz	NPTWVLPDBWFWFT-UHFFFAOYSA-N	-2	1	412.445	1.083	50	0		HDAAML
COC(=O)CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1	ZINC000024348522	558595574	/nfs/dbraw/zinc/59/55/74/558595574.db2.gz	GUKVDGGKCWQSCP-UHFFFAOYSA-N	-2	1	420.443	1.787	50	0		HDAAML
CC[C@H](C)[C@@H](NC(=O)CNC(=O)Cc1c(C)c2ccc([O-])cc2oc1=O)C(=O)[O-]	ZINC000011865614	559263794	/nfs/dbraw/zinc/26/37/94/559263794.db2.gz	IIZWEFCOOOTQDQ-XTZNXHDOSA-N	-2	1	404.419	1.081	50	0		HDAAML
CCOC(=O)c1c[nH]c(=O)c([C@H](CC(=O)[O-])c2cc(OC)c(OC)cc2OC)c1[O-]	ZINC000217735593	568908882	/nfs/dbraw/zinc/90/88/82/568908882.db2.gz	ROCLNEOFGZEHOC-LLVKDONJSA-N	-2	1	421.402	1.890	50	0	biogenic	HDAAML
CC(=O)N1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)/C=C/C(=O)[O-])cc32)CC1	ZINC000032089640	519590265	/nfs/dbraw/zinc/59/02/65/519590265.db2.gz	VCJKRZQWUYIENY-PXPVJAHISA-N	-2	1	414.418	1.037	50	0		HDAAML
Cc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C	ZINC000004885181	559196750	/nfs/dbraw/zinc/19/67/50/559196750.db2.gz	JZPSNHWTFHBCKD-UHFFFAOYSA-N	-2	1	403.416	1.045	50	0		HDAAML
COc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)ccc1NC(C)=O	ZINC000003888294	557502922	/nfs/dbraw/zinc/50/29/22/557502922.db2.gz	UTTWAAIDJYXBQR-UHFFFAOYSA-N	-2	1	421.431	1.269	50	0		HDAAML
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C([O-])=CC(=O)c2ccc(C)cc2)cc1	ZINC000820585296	1075615734	/nfs/dbraw/zinc/61/57/34/1075615734.db2.gz	WJTGABLZXCXTRB-UHFFFAOYSA-N	-2	1	402.428	1.600	50	0		HDAAML
Cc1c(OCc2nn[n-]n2)ccc2c(C)c(CCC(=O)N[C@@H](C)C(=O)[O-])c(=O)oc12	ZINC000013555528	558540042	/nfs/dbraw/zinc/54/00/42/558540042.db2.gz	WLSWIUZMNWXKLY-NSHDSACASA-N	-2	1	415.406	1.024	50	0		HDAAML
CN1CCN([C@H](C(=O)[O-])c2cn(CC(=O)[O-])c3ccc(Br)cc23)CC1	ZINC000036353856	569147829	/nfs/dbraw/zinc/14/78/29/569147829.db2.gz	CNFTXOHRUSNKEM-INIZCTEOSA-N	-2	1	410.268	1.862	50	0		HDAAML
Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccc(C(=O)NCCC(=O)[O-])cc3)ccc21	ZINC000040058084	571146074	/nfs/dbraw/zinc/14/60/74/571146074.db2.gz	DPADCHZVHQUSKE-UHFFFAOYSA-N	-2	1	419.415	1.137	50	0		HDAAML
CC(=O)N1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)/C=C/C(=O)[O-])ccc32)CC1	ZINC000032102209	519590744	/nfs/dbraw/zinc/59/07/44/519590744.db2.gz	SPGWZQKCCYDPBW-VZSQWMKGSA-N	-2	1	414.418	1.037	50	0		HDAAML
O=C([N-]n1c(=O)c2ccccc2[n-]c1=S)c1n[nH]cc1I	ZINC000017089445	558818046	/nfs/dbraw/zinc/81/80/46/558818046.db2.gz	INBBITKLYJKWOW-UHFFFAOYSA-N	-2	1	413.200	1.397	50	0		HDAAML
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[N@H+]3CCC[C@@H](C(=O)[O-])C3)c2c1	ZINC000227177116	569040019	/nfs/dbraw/zinc/04/00/19/569040019.db2.gz	BDYRHOSXXUCBQZ-ADLMAVQZSA-N	-2	1	417.418	1.894	50	0		HDAAML
CC(=O)N1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000031817774	519591230	/nfs/dbraw/zinc/59/12/30/519591230.db2.gz	LDYOQIBBBNHSHL-LJQANCHMSA-N	-2	1	416.434	1.261	50	0		HDAAML
Cc1c(OCc2nn[n-]n2)ccc2c(C)c(CCC(=O)N[C@H](C)C(=O)[O-])c(=O)oc12	ZINC000016020660	569025836	/nfs/dbraw/zinc/02/58/36/569025836.db2.gz	WLSWIUZMNWXKLY-LLVKDONJSA-N	-2	1	415.406	1.024	50	0		HDAAML
O=c1[n-]c([O-])c2c(-c3c(=O)[nH]c(=O)[nH]c3-n3cccc3)c(-c3ccccc3)nc-2[nH]1	ZINC000020896786	568649368	/nfs/dbraw/zinc/64/93/68/568649368.db2.gz	MTBYEPCMSSJOKI-UHFFFAOYSA-N	-2	1	402.370	1.046	50	0		HDAAML
COc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1S(N)(=O)=O	ZINC000013079034	569408802	/nfs/dbraw/zinc/40/88/02/569408802.db2.gz	UNYLWNKFUOWJCZ-UHFFFAOYSA-N	-2	1	414.461	1.161	50	0		HDAAML
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1O	ZINC000072306297	558765543	/nfs/dbraw/zinc/76/55/43/558765543.db2.gz	QJKOZZLAZJTAJR-UHFFFAOYSA-N	-2	1	412.445	1.332	50	0		HDAAML
Cc1cc([O-])c2c(C)c(CC(=O)N3CCC(C(=O)NCC(=O)[O-])CC3)c(=O)oc2c1	ZINC000005428301	560585881	/nfs/dbraw/zinc/58/58/81/560585881.db2.gz	QVHHGKJORPGDFY-UHFFFAOYSA-N	-2	1	416.430	1.097	50	0		HDAAML
CN1C(=O)Cc2cc(S(=O)(=O)[N-]c3cc4c(cc3C(=O)[O-])OCCO4)ccc21	ZINC000012648782	568885973	/nfs/dbraw/zinc/88/59/73/568885973.db2.gz	DTSRGGLYHPZQDU-UHFFFAOYSA-N	-2	1	404.400	1.476	50	0		HDAAML
O=C([O-])C[C@H]1CN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)CCO1	ZINC000170672688	569297793	/nfs/dbraw/zinc/29/77/93/569297793.db2.gz	TZEZDMUQSUSWCS-INIZCTEOSA-N	-2	1	404.444	1.803	50	0		HDAAML
CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2[O-])c1	ZINC000072313008	558838442	/nfs/dbraw/zinc/83/84/42/558838442.db2.gz	PVPKLTIXGDIEBZ-UHFFFAOYSA-N	-2	1	400.434	1.142	50	0		HDAAML
O=C([O-])CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1	ZINC000012536209	568845507	/nfs/dbraw/zinc/84/55/07/568845507.db2.gz	LYDIPOGFNOVEIT-UHFFFAOYSA-N	-2	1	416.411	1.798	50	0		HDAAML
CCOC(=O)c1c[nH]c(=O)c([C@H](CC(=O)[O-])c2cc(OC)c(O)c(OC)c2)c1[O-]	ZINC000217878023	568917339	/nfs/dbraw/zinc/91/73/39/568917339.db2.gz	WWXNQQCGRHTKAD-SNVBAGLBSA-N	-2	1	407.375	1.587	50	0	biogenic	HDAAML
CN1C(=O)Cc2cc(S(=O)(=O)[N-]c3cc4c(cc3C(=O)[O-])OCCCO4)ccc21	ZINC000014205383	569258928	/nfs/dbraw/zinc/25/89/28/569258928.db2.gz	UCLHFNRXXYODMD-UHFFFAOYSA-N	-2	1	418.427	1.866	50	0		HDAAML
CC(=O)N1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000031817781	519590500	/nfs/dbraw/zinc/59/05/00/519590500.db2.gz	LDYOQIBBBNHSHL-IBGZPJMESA-N	-2	1	416.434	1.261	50	0		HDAAML
CC[C@H](C)[C@@H](NC(=O)CNC(=O)CCc1c(C)c2ccc([O-])cc2oc1=O)C(=O)[O-]	ZINC000011865563	559263777	/nfs/dbraw/zinc/26/37/77/559263777.db2.gz	NZUJOEXJUZSFNH-JEOXALJRSA-N	-2	1	418.446	1.471	50	0		HDAAML
COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)c1	ZINC000028198148	568782003	/nfs/dbraw/zinc/78/20/03/568782003.db2.gz	IVRUNJGSMLAKNL-UHFFFAOYSA-N	-2	1	406.416	1.397	50	0		HDAAML
O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[N@H+]3CCC[C@H](C(=O)[O-])C3)c2c1	ZINC000036360363	569151477	/nfs/dbraw/zinc/15/14/77/569151477.db2.gz	BDYRHOSXXUCBQZ-BBATYDOGSA-N	-2	1	417.418	1.894	50	0		HDAAML
Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000002111254	569284008	/nfs/dbraw/zinc/28/40/08/569284008.db2.gz	NTDRNDJCIPQUPW-SFHVURJKSA-N	-2	1	404.419	1.081	50	0	biogenic	HDAAML