smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)CNC(=O)CCCCc1c([O-])nc(N)[n-]c1=O	ZINC000005580047	181259674	/nfs/dbraw/zinc/25/96/74/181259674.db2.gz	QYXNMWXCGAZCOO-UHFFFAOYSA-N	-2	3	312.326	-0.550	50	0		DBAAHL
O=C([O-])Cn1nc(C2CCOCC2)nc1C[C@@H]1NC(=O)[N-]C1=O	ZINC000097136848	374864557	/nfs/dbraw/zinc/86/45/57/374864557.db2.gz	NPEDEZCFXBFHHI-QMMMGPOBSA-N	-2	3	323.309	-0.993	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C(C)=O)cc3)c(=O)c1-2	ZINC000100639089	374463928	/nfs/dbraw/zinc/46/39/28/374463928.db2.gz	GLYIGPIRTZGEDL-QWRGUYRKSA-N	-2	3	315.285	-0.121	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(OC)c3)c(=O)c1-2	ZINC000100544203	374886501	/nfs/dbraw/zinc/88/65/01/374886501.db2.gz	PPODHPANTJLWHP-NXEZZACHSA-N	-2	3	303.274	-0.315	50	0		DBAAHL
C[N-]S(=O)(=O)c1ncccc1[N-]S(=O)(=O)C[C@@H](C)OC	ZINC000585129761	803877892	/nfs/dbraw/zinc/87/78/92/803877892.db2.gz	VFOCBYXQEQDPNG-MRVPVSSYSA-N	-2	3	323.396	-0.234	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(OC)cc3)c(=O)c1-2	ZINC000100810553	374886441	/nfs/dbraw/zinc/88/64/41/374886441.db2.gz	KBJMFMOBQVOSQL-ZJUUUORDSA-N	-2	3	303.274	-0.315	50	0		DBAAHL
C[N-]S(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])s1	ZINC000262737467	375140514	/nfs/dbraw/zinc/14/05/14/375140514.db2.gz	IPQFSZAVKMYGIY-JGVFFNPUSA-N	-2	3	318.376	-0.007	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C(C)=O)c3)c(=O)c1-2	ZINC000100166215	378573720	/nfs/dbraw/zinc/57/37/20/378573720.db2.gz	FBRLBIDHJMXJSN-QWRGUYRKSA-N	-2	3	315.285	-0.121	50	0		DBAAHL
COC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(C)o1)C(=O)[O-]	ZINC000548218892	380992281	/nfs/dbraw/zinc/99/22/81/380992281.db2.gz	SAXRJTDUKLUXPU-MRVPVSSYSA-N	-2	3	321.307	-0.247	50	0		DBAAHL
Cc1ncc(CO)c([C@H]2N[C@@H](C(=O)[O-])Cc3[nH]cnc32)c1[O-]	ZINC000002130266	381096782	/nfs/dbraw/zinc/09/67/82/381096782.db2.gz	KLRREKPIQIQROK-BXKDBHETSA-N	-2	3	304.306	-0.001	50	0		DBAAHL
Cc1ncc(CO)c([C@H]2N[C@@H](C(=O)[O-])Cc3nc[nH]c32)c1[O-]	ZINC000002130266	381096790	/nfs/dbraw/zinc/09/67/90/381096790.db2.gz	KLRREKPIQIQROK-BXKDBHETSA-N	-2	3	304.306	-0.001	50	0		DBAAHL
O=C([O-])Cn1nc(C2CCCC2)nc1C[C@@H]1NC(=O)[N-]C1=O	ZINC000097514910	374869397	/nfs/dbraw/zinc/86/93/97/374869397.db2.gz	AJJYSZAETRZZDA-QMMMGPOBSA-N	-2	3	307.310	-0.229	50	0		DBAAHL
C[N-]S(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H]2C(=O)[O-])s1	ZINC000262737469	375140011	/nfs/dbraw/zinc/14/00/11/375140011.db2.gz	IPQFSZAVKMYGIY-SFYZADRCSA-N	-2	3	318.376	-0.007	50	0		DBAAHL
COc1cc(-c2nnn[n-]2)ccc1OCC(=O)N[C@H](C)C(=O)[O-]	ZINC000252478095	381106798	/nfs/dbraw/zinc/10/67/98/381106798.db2.gz	ADDFJFAPDYADPJ-SSDOTTSWSA-N	-2	3	321.293	-0.157	50	0		DBAAHL
COc1cc(-c2nn[n-]n2)ccc1OCC(=O)N[C@H](C)C(=O)[O-]	ZINC000252478095	381106804	/nfs/dbraw/zinc/10/68/04/381106804.db2.gz	ADDFJFAPDYADPJ-SSDOTTSWSA-N	-2	3	321.293	-0.157	50	0		DBAAHL
COC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccccc3)c(=O)c1-2	ZINC000005252878	392583449	/nfs/dbraw/zinc/58/34/49/392583449.db2.gz	NBIJWBIYEALZSO-CMPLNLGQSA-N	-2	3	315.285	-0.064	50	0		DBAAHL
O=P([O-])([O-])C(O)(Cc1cnc2ccccn12)P(=O)([O-])[O-]	ZINC000003803518	181046172	/nfs/dbraw/zinc/04/61/72/181046172.db2.gz	VMMKGHQPQIEGSQ-UHFFFAOYSA-N	-4	3	322.150	-0.122	50	0	investigational	DBAAHL
O=C([O-])CC1(NC(=O)Cc2c[nH]c(=O)[n-]c2=O)CCCCC1	ZINC000219620404	376628173	/nfs/dbraw/zinc/62/81/73/376628173.db2.gz	WJVSPLQDNQQJHY-UHFFFAOYSA-N	-2	3	309.322	-0.101	50	0		DBAAHL
C[N-]S(=O)(=O)c1ncccc1[N-]S(=O)(=O)C[C@H](C)OC	ZINC000585129762	803877672	/nfs/dbraw/zinc/87/76/72/803877672.db2.gz	VFOCBYXQEQDPNG-QMMMGPOBSA-N	-2	3	323.396	-0.234	50	0		DBAAHL
COC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)c(C)o1)C(=O)[O-]	ZINC000548218893	283770809	/nfs/dbraw/zinc/77/08/09/283770809.db2.gz	SAXRJTDUKLUXPU-QMMMGPOBSA-N	-2	3	321.307	-0.247	50	0		DBAAHL
C[N-]S(=O)(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])s1	ZINC000262737466	375140396	/nfs/dbraw/zinc/14/03/96/375140396.db2.gz	IPQFSZAVKMYGIY-HTQZYQBOSA-N	-2	3	318.376	-0.007	50	0		DBAAHL
Cc1ncc(CO)c([C@H]2N[C@H](C(=O)[O-])Cc3[nH]cnc32)c1[O-]	ZINC000002130263	375310025	/nfs/dbraw/zinc/31/00/25/375310025.db2.gz	KLRREKPIQIQROK-JOYOIKCWSA-N	-2	3	304.306	-0.001	50	0		DBAAHL
Cc1ncc(CO)c([C@H]2N[C@H](C(=O)[O-])Cc3nc[nH]c32)c1[O-]	ZINC000002130263	375310031	/nfs/dbraw/zinc/31/00/31/375310031.db2.gz	KLRREKPIQIQROK-JOYOIKCWSA-N	-2	3	304.306	-0.001	50	0		DBAAHL
Cc1c(CC(=O)NC[C@@H](O)CO)c(=O)oc2cc([O-])cc([O-])c12	ZINC000012892805	382570801	/nfs/dbraw/zinc/57/08/01/382570801.db2.gz	DVDYNQTZKIFELQ-SECBINFHSA-N	-2	3	323.301	-0.475	50	0	biogenic	DBAAHL
COC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccccc3)c(=O)c1-2	ZINC000101163735	392524648	/nfs/dbraw/zinc/52/46/48/392524648.db2.gz	NBIJWBIYEALZSO-ZYHUDNBSSA-N	-2	3	315.285	-0.064	50	0		DBAAHL
CC[C@]1(C(=O)[O-])CCCN(C(=O)c2cn(C)c(=O)[n-]c2=O)C1	ZINC000216982571	288430473	/nfs/dbraw/zinc/43/04/73/288430473.db2.gz	QLKGHJCDZTUTIH-AWEZNQCLSA-N	-2	3	309.322	-0.209	50	0		DBAAHL
COc1ccc(C[N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)cc1	ZINC000005187508	181215001	/nfs/dbraw/zinc/21/50/01/181215001.db2.gz	SNCOYQZYUOKGNJ-UHFFFAOYSA-N	-2	3	311.319	-0.450	50	0		DBAAHL
O=C([O-])Cn1nc(C2CCOCC2)nc1C[C@H]1NC(=O)[N-]C1=O	ZINC000097136844	374865137	/nfs/dbraw/zinc/86/51/37/374865137.db2.gz	NPEDEZCFXBFHHI-MRVPVSSYSA-N	-2	3	323.309	-0.993	50	0		DBAAHL
Cc1ncc(CO)c([C@@H]2N[C@@H](C(=O)[O-])Cc3[nH]cnc32)c1[O-]	ZINC000002130264	381096404	/nfs/dbraw/zinc/09/64/04/381096404.db2.gz	KLRREKPIQIQROK-SKDRFNHKSA-N	-2	3	304.306	-0.001	50	0		DBAAHL
Cc1ncc(CO)c([C@@H]2N[C@@H](C(=O)[O-])Cc3nc[nH]c32)c1[O-]	ZINC000002130264	381096413	/nfs/dbraw/zinc/09/64/13/381096413.db2.gz	KLRREKPIQIQROK-SKDRFNHKSA-N	-2	3	304.306	-0.001	50	0		DBAAHL
O=C([O-])[C@@H]1CC(=O)N(CCn2[n-]c(=O)c3ccccc3c2=O)C1	ZINC000065383313	184332425	/nfs/dbraw/zinc/33/24/25/184332425.db2.gz	ANPWRWQNRFNEOJ-SECBINFHSA-N	-2	3	317.301	-0.377	50	0		DBAAHL
NC(=O)C1CCN(C(=O)CSc2nc([O-])cc(=O)[n-]2)CC1	ZINC000009076059	382679047	/nfs/dbraw/zinc/67/90/47/382679047.db2.gz	XZPMNVJCZLVUPN-UHFFFAOYSA-N	-2	3	312.351	-0.709	50	0		DBAAHL
COC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccccc3)c(=O)c1-2	ZINC000101163738	392523965	/nfs/dbraw/zinc/52/39/65/392523965.db2.gz	NBIJWBIYEALZSO-PWSUYJOCSA-N	-2	3	315.285	-0.064	50	0		DBAAHL
CCCn1ccnc1C[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000534631102	334307506	/nfs/dbraw/zinc/30/75/06/334307506.db2.gz	FLVWRDBTZXAHFR-UHFFFAOYSA-N	-2	3	313.339	-0.027	50	0		DBAAHL
O=C(Nc1nnn[n-]1)c1ccc(C(=O)Nc2nnn[n-]2)cc1	ZINC000006975159	670930261	/nfs/dbraw/zinc/93/02/61/670930261.db2.gz	VWHHDGICZHSEPY-UHFFFAOYSA-N	-2	3	300.242	-0.783	50	0		DBAAHL
O=C(Nc1nn[n-]n1)c1ccc(C(=O)Nc2nnn[n-]2)cc1	ZINC000006975159	670930271	/nfs/dbraw/zinc/93/02/71/670930271.db2.gz	VWHHDGICZHSEPY-UHFFFAOYSA-N	-2	3	300.242	-0.783	50	0		DBAAHL
CC(C)(C)SCC[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000096870205	185389932	/nfs/dbraw/zinc/38/99/32/185389932.db2.gz	LUDZKERROFTYOH-UHFFFAOYSA-N	-2	3	307.397	-0.127	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(OC)cc3)c(=O)c1-2	ZINC000017823172	182086277	/nfs/dbraw/zinc/08/62/77/182086277.db2.gz	KBJMFMOBQVOSQL-NXEZZACHSA-N	-2	3	303.274	-0.315	50	0		DBAAHL
O=C([O-])Cn1nc(C2CCCC2)nc1C[C@H]1NC(=O)[N-]C1=O	ZINC000097514907	374870096	/nfs/dbraw/zinc/87/00/96/374870096.db2.gz	AJJYSZAETRZZDA-MRVPVSSYSA-N	-2	3	307.310	-0.229	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(OC)c3)c(=O)c1-2	ZINC000100544199	374886011	/nfs/dbraw/zinc/88/60/11/374886011.db2.gz	PPODHPANTJLWHP-ZJUUUORDSA-N	-2	3	303.274	-0.315	50	0		DBAAHL
O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2nc3ccccc3[nH]2)c[nH]1	ZINC000028047676	376747412	/nfs/dbraw/zinc/74/74/12/376747412.db2.gz	ZSMNNJFQRCQLEU-UHFFFAOYSA-N	-2	3	307.291	-0.260	50	0		DBAAHL
CN(C)S(=O)(=O)c1ccccc1S(=O)(=O)[N-]CC(=O)[O-]	ZINC000262357592	377274366	/nfs/dbraw/zinc/27/43/66/377274366.db2.gz	JQIZOSPFZJRYCB-UHFFFAOYSA-N	-2	3	322.364	-0.700	50	0		DBAAHL
Cc1c(CC(=O)NC[C@H](O)CO)c(=O)oc2cc([O-])cc([O-])c12	ZINC000012892812	382570724	/nfs/dbraw/zinc/57/07/24/382570724.db2.gz	DVDYNQTZKIFELQ-VIFPVBQESA-N	-2	3	323.301	-0.475	50	0	biogenic	DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(OC)c3)c(=O)c1-2	ZINC000017994601	182089056	/nfs/dbraw/zinc/08/90/56/182089056.db2.gz	PPODHPANTJLWHP-VHSXEESVSA-N	-2	3	303.274	-0.315	50	0		DBAAHL
Cc1ncc(CO)c([C@@H]2N[C@H](C(=O)[O-])Cc3[nH]cnc32)c1[O-]	ZINC000002130261	375309305	/nfs/dbraw/zinc/30/93/05/375309305.db2.gz	KLRREKPIQIQROK-CABZTGNLSA-N	-2	3	304.306	-0.001	50	0		DBAAHL
Cc1ncc(CO)c([C@@H]2N[C@H](C(=O)[O-])Cc3nc[nH]c32)c1[O-]	ZINC000002130261	375309310	/nfs/dbraw/zinc/30/93/10/375309310.db2.gz	KLRREKPIQIQROK-CABZTGNLSA-N	-2	3	304.306	-0.001	50	0		DBAAHL
C[C@@]1(c2ccc(C(=O)NCCC(=O)[O-])cc2)NC(=O)[N-]C1=O	ZINC000262180470	376781388	/nfs/dbraw/zinc/78/13/88/376781388.db2.gz	FGPPGJXQCIZUIB-AWEZNQCLSA-N	-2	3	305.290	-0.054	50	0		DBAAHL
O=C([O-])CCn1cc(I)c(=O)[n-]c1=O	ZINC000000182951	374235991	/nfs/dbraw/zinc/23/59/91/374235991.db2.gz	MPDRMLZJDIQAOH-UHFFFAOYSA-N	-2	3	310.047	-0.384	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C(C)=O)c3)c(=O)c1-2	ZINC000100166219	378574080	/nfs/dbraw/zinc/57/40/80/378574080.db2.gz	FBRLBIDHJMXJSN-WDEREUQCSA-N	-2	3	315.285	-0.121	50	0		DBAAHL
C[C@@H]1Oc2ccc(S(=O)(=O)[N-]c3nn[n-]n3)cc2NC1=O	ZINC000071538935	380828086	/nfs/dbraw/zinc/82/80/86/380828086.db2.gz	ZWEQKMFXXGVOJP-YFKPBYRVSA-N	-2	3	310.295	-0.280	50	0		DBAAHL
C[C@@H]1Oc2ccc(S(=O)(=O)[N-]c3nnn[n-]3)cc2NC1=O	ZINC000071538935	380828096	/nfs/dbraw/zinc/82/80/96/380828096.db2.gz	ZWEQKMFXXGVOJP-YFKPBYRVSA-N	-2	3	310.295	-0.280	50	0		DBAAHL
CCOC(=O)c1cnc(-n2[n-]c(C)c(CCO)c2=O)[n-]c1=O	ZINC000016958533	182066482	/nfs/dbraw/zinc/06/64/82/182066482.db2.gz	RCXSBHWDDVYRDS-UHFFFAOYSA-N	-2	3	308.294	-0.319	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C(C)=O)cc3)c(=O)c1-2	ZINC000100639090	374464413	/nfs/dbraw/zinc/46/44/13/374464413.db2.gz	GLYIGPIRTZGEDL-WDEREUQCSA-N	-2	3	315.285	-0.121	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(OC)cc3)c(=O)c1-2	ZINC000100810562	193804675	/nfs/dbraw/zinc/80/46/75/193804675.db2.gz	KBJMFMOBQVOSQL-VHSXEESVSA-N	-2	3	303.274	-0.315	50	0		DBAAHL
COc1cc(-c2nnn[n-]2)ccc1OCC(=O)N[C@@H](C)C(=O)[O-]	ZINC000218392086	376608384	/nfs/dbraw/zinc/60/83/84/376608384.db2.gz	ADDFJFAPDYADPJ-ZETCQYMHSA-N	-2	3	321.293	-0.157	50	0		DBAAHL
COc1cc(-c2nn[n-]n2)ccc1OCC(=O)N[C@@H](C)C(=O)[O-]	ZINC000218392086	376608391	/nfs/dbraw/zinc/60/83/91/376608391.db2.gz	ADDFJFAPDYADPJ-ZETCQYMHSA-N	-2	3	321.293	-0.157	50	0		DBAAHL
C[C@H]1Oc2ccc(S(=O)(=O)[N-]c3nn[n-]n3)cc2NC1=O	ZINC000071538934	380828385	/nfs/dbraw/zinc/82/83/85/380828385.db2.gz	ZWEQKMFXXGVOJP-RXMQYKEDSA-N	-2	3	310.295	-0.280	50	0		DBAAHL
C[C@H]1Oc2ccc(S(=O)(=O)[N-]c3nnn[n-]3)cc2NC1=O	ZINC000071538934	380828390	/nfs/dbraw/zinc/82/83/90/380828390.db2.gz	ZWEQKMFXXGVOJP-RXMQYKEDSA-N	-2	3	310.295	-0.280	50	0		DBAAHL
O=C([O-])[C@H]1CC(=O)N(CCn2[n-]c(=O)c3ccccc3c2=O)C1	ZINC000065383314	184332553	/nfs/dbraw/zinc/33/25/53/184332553.db2.gz	ANPWRWQNRFNEOJ-VIFPVBQESA-N	-2	3	317.301	-0.377	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C(C)=O)cc3)c(=O)c1-2	ZINC000018007462	182089501	/nfs/dbraw/zinc/08/95/01/182089501.db2.gz	GLYIGPIRTZGEDL-GHMZBOCLSA-N	-2	3	315.285	-0.121	50	0		DBAAHL
O=C(Nc1nnn[n-]1)c1ccccc1C(=O)Nc1nnn[n-]1	ZINC000002750362	374289389	/nfs/dbraw/zinc/28/93/89/374289389.db2.gz	TWJZAHURZOYUJK-UHFFFAOYSA-N	-2	3	300.242	-0.783	50	0		DBAAHL
O=C(Nc1nn[n-]n1)c1ccccc1C(=O)Nc1nnn[n-]1	ZINC000002750362	374289395	/nfs/dbraw/zinc/28/93/95/374289395.db2.gz	TWJZAHURZOYUJK-UHFFFAOYSA-N	-2	3	300.242	-0.783	50	0		DBAAHL
O=C(Nc1nn[n-]n1)c1ccccc1C(=O)Nc1nn[n-]n1	ZINC000002750362	374289400	/nfs/dbraw/zinc/28/94/00/374289400.db2.gz	TWJZAHURZOYUJK-UHFFFAOYSA-N	-2	3	300.242	-0.783	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100060718	374883469	/nfs/dbraw/zinc/88/34/69/374883469.db2.gz	IEINDEWOWMUUOD-ZJUUUORDSA-N	-2	3	303.274	-0.315	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100060726	374883634	/nfs/dbraw/zinc/88/36/34/374883634.db2.gz	IEINDEWOWMUUOD-VHSXEESVSA-N	-2	3	303.274	-0.315	50	0		DBAAHL
Cn1cc(S(=O)(=O)[N-]c2ccccc2[O-])c(=O)n(C)c1=O	ZINC000019231585	392807340	/nfs/dbraw/zinc/80/73/40/392807340.db2.gz	BSUOVEIZODEYMA-UHFFFAOYSA-N	-2	3	311.319	-0.410	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(C(C)=O)cc3)c(=O)c1-2	ZINC000100639088	374464375	/nfs/dbraw/zinc/46/43/75/374464375.db2.gz	GLYIGPIRTZGEDL-MNOVXSKESA-N	-2	3	315.285	-0.121	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C(C)=O)c3)c(=O)c1-2	ZINC000000546374	375524159	/nfs/dbraw/zinc/52/41/59/375524159.db2.gz	FBRLBIDHJMXJSN-GHMZBOCLSA-N	-2	3	315.285	-0.121	50	0		DBAAHL
Cc1ccc([O-])c(C(=O)NCCC(=O)[N-]S(C)(=O)=O)c1	ZINC000170091329	380681987	/nfs/dbraw/zinc/68/19/87/380681987.db2.gz	YTKQXOCHCHVSKU-UHFFFAOYSA-N	-2	3	300.336	-0.104	50	0		DBAAHL
CNC(=O)c1[n-]nnc1[N-]S(=O)(=O)c1ccc2c(c1)COC2	ZINC000874434658	677459192	/nfs/dbraw/zinc/45/91/92/677459192.db2.gz	ZCRPDZIERIBGGR-UHFFFAOYSA-N	-2	3	323.334	-0.005	50	0		DBAAHL
CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc([O-])cc(=O)[n-]1	ZINC000004903358	181170696	/nfs/dbraw/zinc/17/06/96/181170696.db2.gz	UUIUXSMLGJHMPL-UHFFFAOYSA-N	-2	3	312.307	-0.485	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100060722	374884816	/nfs/dbraw/zinc/88/48/16/374884816.db2.gz	IEINDEWOWMUUOD-UWVGGRQHSA-N	-2	3	303.274	-0.315	50	0		DBAAHL
C[C@]1(c2ccc(C(=O)NCCC(=O)[O-])cc2)NC(=O)[N-]C1=O	ZINC000262180474	375016459	/nfs/dbraw/zinc/01/64/59/375016459.db2.gz	FGPPGJXQCIZUIB-CQSZACIVSA-N	-2	3	305.290	-0.054	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(C(C)=O)c3)c(=O)c1-2	ZINC000100166210	378574310	/nfs/dbraw/zinc/57/43/10/378574310.db2.gz	FBRLBIDHJMXJSN-MNOVXSKESA-N	-2	3	315.285	-0.121	50	0		DBAAHL
CCOC(=O)c1nc2c(=O)[n-]c(N3CCCC3)nc2[n-]c1=O	ZINC000005728093	392357476	/nfs/dbraw/zinc/35/74/76/392357476.db2.gz	PYWTZQYGZCQZQT-UHFFFAOYSA-N	-2	3	305.294	-0.217	50	0		DBAAHL
CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2cn(C)c(=O)[n-]c2=O)C1	ZINC000216982557	392833575	/nfs/dbraw/zinc/83/35/75/392833575.db2.gz	QLKGHJCDZTUTIH-CQSZACIVSA-N	-2	3	309.322	-0.209	50	0		DBAAHL
C[N-]S(=O)(=O)c1ccc(CNC(=O)[C@H]2C[C@@H]2C(=O)[O-])s1	ZINC000262737470	522286829	/nfs/dbraw/zinc/28/68/29/522286829.db2.gz	IPQFSZAVKMYGIY-YUMQZZPRSA-N	-2	3	318.376	-0.007	50	0		DBAAHL
Cn1ncc2c1[n-]cc(C(=O)NCc1n[n-]c(=S)n1C)c2=O	ZINC000095456869	185370217	/nfs/dbraw/zinc/37/02/17/185370217.db2.gz	VACDAMHKGUPCDZ-UHFFFAOYSA-N	-2	3	319.350	-0.017	50	0		DBAAHL
Cn1ncc2c1ncc(C(=O)NCc1n[n-]c(=S)n1C)c2[O-]	ZINC000095456869	185370219	/nfs/dbraw/zinc/37/02/19/185370219.db2.gz	VACDAMHKGUPCDZ-UHFFFAOYSA-N	-2	3	319.350	-0.017	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000004031280	181064894	/nfs/dbraw/zinc/06/48/94/181064894.db2.gz	IEINDEWOWMUUOD-NXEZZACHSA-N	-2	3	303.274	-0.315	50	0		DBAAHL
Cn1cc(C(=O)N2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)c(=O)[n-]c1=O	ZINC000091325955	193039664	/nfs/dbraw/zinc/03/96/64/193039664.db2.gz	JAXYSSKZFDTPTB-DTWKUNHWSA-N	-2	3	307.306	-0.744	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3ccc(OC)cc3)c(=O)c1-2	ZINC000100810555	374885912	/nfs/dbraw/zinc/88/59/12/374885912.db2.gz	KBJMFMOBQVOSQL-UWVGGRQHSA-N	-2	3	303.274	-0.315	50	0		DBAAHL
COC(=O)c1[n-][n-]c2c(O)n(-c3cccc(OC)c3)c(=O)c1-2	ZINC000100544201	374887104	/nfs/dbraw/zinc/88/71/04/374887104.db2.gz	PPODHPANTJLWHP-UWVGGRQHSA-N	-2	3	303.274	-0.315	50	0		DBAAHL
O=C([O-])c1ccc2c(c1)C(=O)N(c1c[nH]c(=O)[n-]c1=O)C2=O	ZINC000000286243	304251998	/nfs/dbraw/zinc/25/19/98/304251998.db2.gz	VZFDZQXKXZXSRU-UHFFFAOYSA-N	-2	3	301.214	-0.438	50	0		DBAAHL
COC(=O)c1[n-]n(C(C)=O)c2c([O-])n(-c3ccccc3)c(=O)c1-2	ZINC000101163739	392524321	/nfs/dbraw/zinc/52/43/21/392524321.db2.gz	NBIJWBIYEALZSO-JQWIXIFHSA-N	-2	3	315.285	-0.064	50	0		DBAAHL
Cc1cn([C@H]2C[C@H](CP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC001501057579	1018560803	/nfs/dbraw/zinc/56/08/03/1018560803.db2.gz	HQWMRNSFBVDKQO-IWSPIJDZSA-N	-2	3	320.238	-0.669	50	0		DBAAHL