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-])C#Cc1c([O-])cccc1F	675079532	537806280	/nfs/dbraw/zinc/80/62/80/537806280.db2.gz	TUBJITAYGYWDLO-UHFFFAOYSA-N	-2	3	180.134	0.967	10	30		ACEEHL
CC(C(/C=C/C(=O)[O-])=N[O-])[N+](=O)[O-]	687807651	571909658	/nfs/dbraw/zinc/90/96/58/571909658.db2.gz	UDGJCCQDNAPNQJ-QKADVBACSA-N	-2	3	188.139	0.123	10	30		ACEEHL
CC(C(/C=C\C(=O)[O-])=N[O-])[N+](=O)[O-]	687807650	571910204	/nfs/dbraw/zinc/91/02/04/571910204.db2.gz	UDGJCCQDNAPNQJ-PJANLPLFSA-N	-2	3	188.139	0.123	10	30		ACEEHL
CN([O-])C(=O)[C@H]1CCC[C@H]1C(=O)[O-]	238295574	572100476	/nfs/dbraw/zinc/10/04/76/572100476.db2.gz	GMLWTRVBXLCXCL-NTSWFWBYSA-N	-2	3	187.195	0.335	10	30		ACEEHL
O=C([O-])/C=C(Cl)/C=N/[O-]	104705178	573205179	/nfs/dbraw/zinc/20/51/79/573205179.db2.gz	HVKVVVKYIKYABZ-JUEFVVJZSA-N	-2	3	149.533	0.654	10	30		ACEEHL
COC(=O)c1cc(C#N)c([O-])cc1[O-]	258116112	573245738	/nfs/dbraw/zinc/24/57/38/573245738.db2.gz	QDCCRZXCKIICTQ-UHFFFAOYSA-N	-2	3	193.158	0.756	10	30		ACEEHL
O=C([O-])[C@H](F)[S-]	86242551	573328126	/nfs/dbraw/zinc/32/81/26/573328126.db2.gz	UAIGAMKXBRXJKX-PVQJCKRUSA-N	-2	3	110.109	0.296	10	30		ACEEHL
O=[N+]([O-])c1cc(C=N[O-])cc(O)c1[O-]	308362240	573353667	/nfs/dbraw/zinc/35/36/67/573353667.db2.gz	HJFJEIWJTUESEW-UHFFFAOYSA-N	-2	3	198.134	0.814	10	30		ACEEHL
COc1ccc([O-])c(C#N)c1C(=O)[O-]	260271460	573408064	/nfs/dbraw/zinc/40/80/64/573408064.db2.gz	UKKLBESUVKXJLY-UHFFFAOYSA-N	-2	3	193.158	0.971	10	30		ACEEHL
C[C@@H](/N=C/c1ccncc1[O-])C(=O)[O-]	238395866	573440316	/nfs/dbraw/zinc/44/03/16/573440316.db2.gz	ZFRVVCZCAQRKGV-YDACCABYSA-N	-2	3	194.190	0.679	10	30		ACEEHL
CC(C(/C=C/C(=O)[O-])=N[O-])[N+](=O)[O-]	687807648	571909278	/nfs/dbraw/zinc/90/92/78/571909278.db2.gz	UDGJCCQDNAPNQJ-FKFXKXKRSA-N	-2	3	188.139	0.123	10	30		ACEEHL
CCC[C@@](O)([S-])C(=O)[O-]	78580545	573535728	/nfs/dbraw/zinc/53/57/28/573535728.db2.gz	IWLYFBGNNDXONS-RXMQYKEDSA-N	-2	3	150.199	0.490	10	30		ACEEHL
COc1cc(C#N)c([O-])cc1C(=O)[O-]	307005630	573030444	/nfs/dbraw/zinc/03/04/44/573030444.db2.gz	KLNGGJIWELXZCD-UHFFFAOYSA-N	-2	3	193.158	0.971	10	30		ACEEHL
N#Cc1cc(O)cc([O-])c1CC(=O)[O-]	307012560	573057963	/nfs/dbraw/zinc/05/79/63/573057963.db2.gz	KXWGMGLJXFDWCS-UHFFFAOYSA-N	-2	3	193.158	0.597	10	30		ACEEHL
N#Cc1cc([O-])cc(O)c1CC(=O)[O-]	307012560	573057970	/nfs/dbraw/zinc/05/79/70/573057970.db2.gz	KXWGMGLJXFDWCS-UHFFFAOYSA-N	-2	3	193.158	0.597	10	30		ACEEHL
CONCc1cc(C#N)c([O-])cc1[O-]	257971139	573211827	/nfs/dbraw/zinc/21/18/27/573211827.db2.gz	CXAMXZQTBHMFGW-UHFFFAOYSA-N	-2	3	194.190	0.620	10	30		ACEEHL
N#Cc1cc(=O)[n-]cc1[S-]	307057495	573312390	/nfs/dbraw/zinc/31/23/90/573312390.db2.gz	YROULDVYOIQAAL-UHFFFAOYSA-N	-2	3	152.178	0.948	10	30		ACEEHL
C#CCO[N-]C(=O)/C(C)=C(\C)C(=O)[O-]	308563308	573361034	/nfs/dbraw/zinc/36/10/34/573361034.db2.gz	GNIRJVWINLLOIU-VOTSOKGWSA-N	-2	3	197.190	0.088	10	30		ACEEHL
COc1cc([O-])cc(C#N)c1C(=O)[O-]	306620833	573380765	/nfs/dbraw/zinc/38/07/65/573380765.db2.gz	YGOBMUNWCVKYKH-UHFFFAOYSA-N	-2	3	193.158	0.971	10	30		ACEEHL
N#Cc1c([O-])cc(O)cc1CC(=O)[O-]	306620679	573380987	/nfs/dbraw/zinc/38/09/87/573380987.db2.gz	XLWJAZUFUIBHBC-UHFFFAOYSA-N	-2	3	193.158	0.597	10	30		ACEEHL
Cc1nc([O-])c(CCCC#N)c(=O)[n-]1	75581197	573634630	/nfs/dbraw/zinc/63/46/30/573634630.db2.gz	PZZDLSLTTCEPBV-UHFFFAOYSA-N	-2	3	193.206	0.630	10	30		ACEEHL
N#Cc1c([O-])ccc(CO)c1C(=O)[O-]	307119485	573655119	/nfs/dbraw/zinc/65/51/19/573655119.db2.gz	ZJOYYJMDPIMESY-UHFFFAOYSA-N	-2	3	193.158	0.454	10	30		ACEEHL
N#Cc1ccc(O)c([O-])c1CC(=O)[O-]	306723846	573829737	/nfs/dbraw/zinc/82/97/37/573829737.db2.gz	SXIRJKXZLXWYED-UHFFFAOYSA-N	-2	3	193.158	0.597	10	30		ACEEHL
COc1cc(C(=O)[O-])cc(C#N)c1[O-]	257947704	573922480	/nfs/dbraw/zinc/92/24/80/573922480.db2.gz	ANVXTDVUPUCEQL-UHFFFAOYSA-N	-2	3	193.158	0.971	10	30		ACEEHL
O=[N+]([O-])C=C([O-])c1ccccc1[O-]	104391780	573975315	/nfs/dbraw/zinc/97/53/15/573975315.db2.gz	FNJQNVCMYIDTRA-UHFFFAOYSA-N	-2	3	181.147	0.852	10	30		ACEEHL
N#Cc1cc(C(=O)[O-])cc([O-])c1CO	306942044	573994583	/nfs/dbraw/zinc/99/45/83/573994583.db2.gz	ROCQJKUYMHLNII-UHFFFAOYSA-N	-2	3	193.158	0.454	10	30		ACEEHL
N#Cc1cc([C@@H](N)C(=O)[O-])ccc1[O-]	220807480	574011624	/nfs/dbraw/zinc/01/16/24/574011624.db2.gz	OIQPTTOHMLDAGH-MRVPVSSYSA-N	-2	3	192.174	0.348	10	30		ACEEHL
C=CCCN(CC(=O)[O-])CC(=O)[O-]	70593186	571675266	/nfs/dbraw/zinc/67/52/66/571675266.db2.gz	VESIPWGOGWUXHS-UHFFFAOYSA-N	-2	3	187.195	0.034	10	30		ACEEHL
CC1=CC(=O)C(C(=O)[O-])=CC1=N[O-]	725440185	571747229	/nfs/dbraw/zinc/74/72/29/571747229.db2.gz	GXJHWAQSVUFNRA-UHFFFAOYSA-N	-2	3	181.147	0.357	10	30		ACEEHL
C/C(=N\[O-])c1nnn([O-])c1C	205034389	571750661	/nfs/dbraw/zinc/75/06/61/571750661.db2.gz	MPLJJBBVGJQEKX-XVNBXDOJSA-N	-2	3	156.145	0.022	10	30		ACEEHL
C[C@@H]1CC([O-])=CC(=O)[C@H]1C(=O)[O-]	138958636	571862790	/nfs/dbraw/zinc/86/27/90/571862790.db2.gz	LLUZZXPUXDMQRU-FBCQKBJTSA-N	-2	3	170.164	0.738	10	30		ACEEHL
C[C@H]1CC([O-])=CC(=O)[C@H]1C(=O)[O-]	138958749	571863179	/nfs/dbraw/zinc/86/31/79/571863179.db2.gz	LLUZZXPUXDMQRU-FFWSUHOLSA-N	-2	3	170.164	0.738	10	30		ACEEHL
C[C@H]1CC([O-])=CC(=O)[C@@H]1C(=O)[O-]	138958523	571863335	/nfs/dbraw/zinc/86/33/35/571863335.db2.gz	LLUZZXPUXDMQRU-MHTLYPKNSA-N	-2	3	170.164	0.738	10	30		ACEEHL
CC(C(/C=C\C(=O)[O-])=N[O-])[N+](=O)[O-]	687807649	571909988	/nfs/dbraw/zinc/90/99/88/571909988.db2.gz	UDGJCCQDNAPNQJ-GQAUHQENSA-N	-2	3	188.139	0.123	10	30		ACEEHL
O=C([O-])/C(=N\[O-])c1cnsc1	39331681	571922952	/nfs/dbraw/zinc/92/29/52/571922952.db2.gz	ITHZVMSAXUHQIJ-DAXSKMNVSA-N	-2	3	172.165	0.406	10	30		ACEEHL
COc1ccc(C#CC(=O)[O-])c([O-])c1	196404042	571945676	/nfs/dbraw/zinc/94/56/76/571945676.db2.gz	HQCIEBKECCVHHM-UHFFFAOYSA-N	-2	3	192.170	0.837	10	30		ACEEHL
O=C([O-])/C(=N\[O-])c1ccc(O)cc1	14504207	572007067	/nfs/dbraw/zinc/00/70/67/572007067.db2.gz	KGHVUNZBISSSKM-CLFYSBASSA-N	-2	3	181.147	0.655	10	30		ACEEHL
COc1ccc(/C(=N/[O-])C(=O)[O-])cc1	14504217	572007903	/nfs/dbraw/zinc/00/79/03/572007903.db2.gz	SSWCBBFARUNCCR-NTMALXAHSA-N	-2	3	195.174	0.958	10	30		ACEEHL
CN([O-])C(=O)[C@H]1CCC[C@@H]1C(=O)[O-]	238295560	572101232	/nfs/dbraw/zinc/10/12/32/572101232.db2.gz	GMLWTRVBXLCXCL-WDSKDSINSA-N	-2	3	187.195	0.335	10	30		ACEEHL
CN([O-])C(=O)[C@@H]1CCC[C@H]1C(=O)[O-]	238295429	572101147	/nfs/dbraw/zinc/10/11/47/572101147.db2.gz	GMLWTRVBXLCXCL-PHDIDXHHSA-N	-2	3	187.195	0.335	10	30		ACEEHL
C[C@H]1C[C@](C)(C(=O)[O-])C(=O)N1[O-]	238454688	572103881	/nfs/dbraw/zinc/10/38/81/572103881.db2.gz	FWPNYMYARNTMQP-FFWSUHOLSA-N	-2	3	173.168	0.087	10	30		ACEEHL
O=C([O-])c1cccc2c1CC(=O)N2[O-]	238707882	572122368	/nfs/dbraw/zinc/12/23/68/572122368.db2.gz	RNBHOYVRPVNNFQ-UHFFFAOYSA-N	-2	3	193.158	0.663	10	30		ACEEHL
CC(=O)C(O)=C([S-])[S-]	20231292	572209888	/nfs/dbraw/zinc/20/98/88/572209888.db2.gz	SLZYYTKGXVHDFA-UHFFFAOYSA-N	-2	3	150.224	0.330	10	30		ACEEHL
O=C([O-])C/C(=N/[O-])c1cccnc1	44198237	572365365	/nfs/dbraw/zinc/36/53/65/572365365.db2.gz	ASPJGDFDFNXNFO-YFHOEESVSA-N	-2	3	180.163	0.735	10	30		ACEEHL
O=C([O-])C/C(=N/[O-])c1ccoc1	44198221	572365973	/nfs/dbraw/zinc/36/59/73/572365973.db2.gz	FSQAVSHNIMEXIW-VURMDHGXSA-N	-2	3	169.136	0.933	10	30		ACEEHL
C=CCc1c([O-])nc2[n-]cnn2c1=O	307202362	572418416	/nfs/dbraw/zinc/41/84/16/572418416.db2.gz	DSJZEKKXIOLLNV-UHFFFAOYSA-N	-2	3	192.178	0.264	10	30		ACEEHL
C=C(C)CSc1nc([O-])cc(=O)[n-]1	306372186	572611079	/nfs/dbraw/zinc/61/10/79/572611079.db2.gz	DAYWFJVETSSYCW-UHFFFAOYSA-N	-2	3	198.247	0.698	10	30		ACEEHL
N#Cc1cc2occ([O-])c2cc1[O-]	714116050	572642528	/nfs/dbraw/zinc/64/25/28/572642528.db2.gz	KSZTYOWTVRIDBC-UHFFFAOYSA-N	-2	3	175.143	0.839	10	30		ACEEHL
C=CCSc1nc([O-])cc(=O)[n-]1	306495861	572665283	/nfs/dbraw/zinc/66/52/83/572665283.db2.gz	CKQDPDHMHFVZHT-UHFFFAOYSA-N	-2	3	184.220	0.308	10	30		ACEEHL
C#CCCCCC(=O)[N-]OCC(=O)[O-]	236422195	572685284	/nfs/dbraw/zinc/68/52/84/572685284.db2.gz	PJRAIBPPBAMRRQ-UHFFFAOYSA-N	-2	3	199.206	0.312	10	30		ACEEHL
[O-]N=Cc1ccc(C=N[O-])o1	254488286	572741472	/nfs/dbraw/zinc/74/14/72/572741472.db2.gz	AAAGIOMGFBVBMR-UHFFFAOYSA-N	-2	3	154.125	0.896	10	30		ACEEHL
O=C([O-])c1ccc(C=N[O-])nc1	254788386	572744697	/nfs/dbraw/zinc/74/46/97/572744697.db2.gz	QUNZFENYFPTWOD-UHFFFAOYSA-N	-2	3	166.136	0.588	10	30		ACEEHL
Cc1[n-]n2c(=O)cc([O-])nc2c1C#N	71475510	572832236	/nfs/dbraw/zinc/83/22/36/572832236.db2.gz	WLGBSGDSQAHOGT-UHFFFAOYSA-N	-2	3	190.162	0.321	10	30		ACEEHL
C=CCCC(=O)[N-]OCC(=O)[O-]	68892975	572963120	/nfs/dbraw/zinc/96/31/20/572963120.db2.gz	YTYNLPSKYHGIEH-UHFFFAOYSA-N	-2	3	173.168	0.085	10	30		ACEEHL
COc1cc(C(=O)[O-])cc([O-])c1C#N	306999738	572998265	/nfs/dbraw/zinc/99/82/65/572998265.db2.gz	BSUHSLXZSYDIGX-UHFFFAOYSA-N	-2	3	193.158	0.971	10	30		ACEEHL
O=C([O-])/C(=N/[O-])c1cccc(O)c1	141724880	573020338	/nfs/dbraw/zinc/02/03/38/573020338.db2.gz	YNTPIKSPJIQDTM-VQHVLOKHSA-N	-2	3	181.147	0.655	10	30		ACEEHL
COc1c([O-])cc(C#N)cc1C(=O)[O-]	307002186	573032194	/nfs/dbraw/zinc/03/21/94/573032194.db2.gz	CJJWXKGDMMQRJG-UHFFFAOYSA-N	-2	3	193.158	0.971	10	30		ACEEHL
C[C@@H](C=O)CCP(=O)([O-])[O-]	114088765	573057254	/nfs/dbraw/zinc/05/72/54/573057254.db2.gz	KKZNGJXFZIJXQP-RXMQYKEDSA-N	-2	3	166.113	0.389	10	30		ACEEHL
N#Cc1cc(CON)c([O-])cc1[O-]	257938292	573059100	/nfs/dbraw/zinc/05/91/00/573059100.db2.gz	CSQPTIATFIBFIQ-UHFFFAOYSA-N	-2	3	180.163	0.360	10	30		ACEEHL
COc1cc([O-])c(C#N)c(C(=O)[O-])c1	307012443	573063668	/nfs/dbraw/zinc/06/36/68/573063668.db2.gz	PXAWWLCAOUTPEV-UHFFFAOYSA-N	-2	3	193.158	0.971	10	30		ACEEHL
C[C@H](C=O)CCP(=O)([O-])[O-]	114088763	573063710	/nfs/dbraw/zinc/06/37/10/573063710.db2.gz	KKZNGJXFZIJXQP-YFKPBYRVSA-N	-2	3	166.113	0.389	10	30		ACEEHL
N#Cc1cc([O-])cc(CO)c1C(=O)[O-]	307028676	573112872	/nfs/dbraw/zinc/11/28/72/573112872.db2.gz	MYGNMIRTZLZMPA-UHFFFAOYSA-N	-2	3	193.158	0.454	10	30		ACEEHL
N#Cc1cc([O-])cnc1C(=O)[O-]	307026403	573114394	/nfs/dbraw/zinc/11/43/94/573114394.db2.gz	JSLQURWPEXPENA-UHFFFAOYSA-N	-2	3	164.120	0.357	10	30		ACEEHL
COc1cc([O-])c(C#N)cc1C(=O)[O-]	258059265	573130842	/nfs/dbraw/zinc/13/08/42/573130842.db2.gz	LGLMEWXXONYBMO-UHFFFAOYSA-N	-2	3	193.158	0.971	10	30		ACEEHL
CC=NNc1[n-]c(=O)nc2[n-]ncc12	89222552	573155306	/nfs/dbraw/zinc/15/53/06/573155306.db2.gz	WZYYPXPBHAVGBX-KRXBUXKQSA-N	-2	3	192.182	0.064	10	30		ACEEHL
N#Cc1cc(CNO)c([O-])cc1[O-]	257969842	573204416	/nfs/dbraw/zinc/20/44/16/573204416.db2.gz	IEDITAVCFRROIR-UHFFFAOYSA-N	-2	3	180.163	0.448	10	30		ACEEHL
Cc1c([O-])cc(C(=O)[O-])c(C#N)c1N	306905529	573301553	/nfs/dbraw/zinc/30/15/53/573301553.db2.gz	LCAJOFIAYQDIHH-UHFFFAOYSA-N	-2	3	192.174	0.853	10	30		ACEEHL
N/C(=N/[O-])c1cc([N+](=O)[O-])ccc1[O-]	106538113	573304596	/nfs/dbraw/zinc/30/45/96/573304596.db2.gz	ONNJPLUWVPPHFD-UHFFFAOYSA-N	-2	3	197.150	0.395	10	30		ACEEHL
CCCC[C@H](C(=O)[O-])C(=O)N[O-]	238796640	573306549	/nfs/dbraw/zinc/30/65/49/573306549.db2.gz	LASJPBLJELRJRQ-YFKPBYRVSA-N	-2	3	175.184	0.383	10	30		ACEEHL
N#Cc1ccc(O)c(CC(=O)[O-])c1[O-]	306914380	573319338	/nfs/dbraw/zinc/31/93/38/573319338.db2.gz	RMEVSICJQBXZAH-UHFFFAOYSA-N	-2	3	193.158	0.597	10	30		ACEEHL
O=C([O-])[C@@H](F)[S-]	86242550	573327174	/nfs/dbraw/zinc/32/71/74/573327174.db2.gz	UAIGAMKXBRXJKX-SFOWXEAESA-N	-2	3	110.109	0.296	10	30		ACEEHL
COc1c(C(=O)[O-])ccc([O-])c1C#N	306615649	573338580	/nfs/dbraw/zinc/33/85/80/573338580.db2.gz	NWPCESMBHCNRCO-UHFFFAOYSA-N	-2	3	193.158	0.971	10	30		ACEEHL
N#Cc1cc([O-])c(CO)c(C(=O)[O-])c1	306615397	573340665	/nfs/dbraw/zinc/34/06/65/573340665.db2.gz	NNPOAOASCFUTBB-UHFFFAOYSA-N	-2	3	193.158	0.454	10	30		ACEEHL
CO[C@@H](C)O[C@](C)([S-])C(=O)[O-]	238368391	573353092	/nfs/dbraw/zinc/35/30/92/573353092.db2.gz	OIRPQVYAPZIPJJ-INEUFUBQSA-N	-2	3	180.225	0.726	10	30		ACEEHL
C#CCO[N-]C(=O)/C(C)=C(/C)C(=O)[O-]	308563306	573360379	/nfs/dbraw/zinc/36/03/79/573360379.db2.gz	GNIRJVWINLLOIU-SREVYHEPSA-N	-2	3	197.190	0.088	10	30		ACEEHL
N#Cc1c([O-])ccc(O)c1CC(=O)[O-]	306620804	573377352	/nfs/dbraw/zinc/37/73/52/573377352.db2.gz	YCIRIPWBKPRQEP-UHFFFAOYSA-N	-2	3	193.158	0.597	10	30		ACEEHL
N#Cc1cccc(=NOCC(=O)[O-])[n-]1	135591420	573385289	/nfs/dbraw/zinc/38/52/89/573385289.db2.gz	WTAUQIGJAQNWAR-UHFFFAOYSA-N	-2	3	193.162	0.381	10	30		ACEEHL
CO[C@H](C)O[C@](C)([S-])C(=O)[O-]	238394248	573432185	/nfs/dbraw/zinc/43/21/85/573432185.db2.gz	OIRPQVYAPZIPJJ-UJURSFKZSA-N	-2	3	180.225	0.726	10	30		ACEEHL
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