smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CONCc1cc(C(C)C)ccc1[O-]	258019196	573421737	/nfs/dbraw/zinc/42/17/37/573421737.db2.gz	ICEBHGBXZYEGQZ-UHFFFAOYSA-N	-1	3	195.262	2.167	10	10		AECEHM
[N-]=[N+]=NC=C([O-])c1cc(F)ccc1F	108433274	573793569	/nfs/dbraw/zinc/79/35/69/573793569.db2.gz	RVIZZWWTQRYDEL-UHFFFAOYSA-N	-1	3	197.144	2.458	10	10		AECEHM
CN1CCc2ccc(Cl)c([O-])c2C1	214069588	571712662	/nfs/dbraw/zinc/71/26/62/571712662.db2.gz	XFYWOGRBRBUFNO-UHFFFAOYSA-N	-1	3	197.665	2.034	10	10		AECEHM
CC(C)(C)N(O)Cc1ccccc1[O-]	39117462	571895693	/nfs/dbraw/zinc/89/56/93/571895693.db2.gz	YIOMPKDARKGPHO-UHFFFAOYSA-N	-1	3	195.262	2.382	10	10		AECEHM
Cc1cc(O)c([O-])c(Cl)c1C	34111575	572054760	/nfs/dbraw/zinc/05/47/60/572054760.db2.gz	FRAFQBHSRUCAFR-UHFFFAOYSA-N	-1	3	172.611	2.368	10	10		AECEHM
CCC(=O)c1cc(O)c([O-])cc1CC	34557178	572092451	/nfs/dbraw/zinc/09/24/51/572092451.db2.gz	AXVURVVOZPLEBM-UHFFFAOYSA-N	-1	3	194.230	2.253	10	10		AECEHM
CCOC(=O)c1ccc([N-]N=O)cc1	238265474	572487386	/nfs/dbraw/zinc/48/73/86/572487386.db2.gz	SIOBNVYAMOYMFH-UHFFFAOYSA-N	-1	3	194.190	2.336	10	10		AECEHM
CCOC(=O)C(=C[O-])c1ccsc1	238291503	572530816	/nfs/dbraw/zinc/53/08/16/572530816.db2.gz	LGCRJNQKNNMRGF-VMPITWQZSA-N	-1	3	198.243	2.210	10	10		AECEHM
CCOC(=O)C(=C[O-])c1cccs1	238291485	572530878	/nfs/dbraw/zinc/53/08/78/572530878.db2.gz	JLKYPDWWYGDDGK-VOTSOKGWSA-N	-1	3	198.243	2.210	10	10		AECEHM
[O-]c1ccc2c(Cl)nccc2c1O	258206899	572997327	/nfs/dbraw/zinc/99/73/27/572997327.db2.gz	XHCBPRDUPSOCJZ-UHFFFAOYSA-N	-1	3	195.605	2.299	10	10		AECEHM
[O-]c1c(O)ccc2c(Cl)nccc12	258206899	572997331	/nfs/dbraw/zinc/99/73/31/572997331.db2.gz	XHCBPRDUPSOCJZ-UHFFFAOYSA-N	-1	3	195.605	2.299	10	10		AECEHM
CC(C)n1cnc2cc([O-])c(O)cc21	77019091	573040951	/nfs/dbraw/zinc/04/09/51/573040951.db2.gz	FKYQQXCLNVJMJG-UHFFFAOYSA-N	-1	3	192.218	2.028	10	10		AECEHM
CC(C)n1cnc2cc(O)c([O-])cc21	77019091	573040956	/nfs/dbraw/zinc/04/09/56/573040956.db2.gz	FKYQQXCLNVJMJG-UHFFFAOYSA-N	-1	3	192.218	2.028	10	10		AECEHM
CONCc1cc([C@H](C)F)ccc1[O-]	258238521	573187868	/nfs/dbraw/zinc/18/78/68/573187868.db2.gz	WMZVSEYDNWZPKY-ZETCQYMHSA-N	-1	3	199.225	2.074	10	10		AECEHM
CONCc1cc([C@@H](C)F)ccc1[O-]	258238518	573188761	/nfs/dbraw/zinc/18/87/61/573188761.db2.gz	WMZVSEYDNWZPKY-SSDOTTSWSA-N	-1	3	199.225	2.074	10	10		AECEHM
Cc1cc(C)c(Cl)c([O-])c1O	75563116	573618606	/nfs/dbraw/zinc/61/86/06/573618606.db2.gz	JOBKFLHYAQYQTK-UHFFFAOYSA-N	-1	3	172.611	2.368	10	10		AECEHM
Cc1cc(Cl)c([O-])c(O)c1C	75563114	573618835	/nfs/dbraw/zinc/61/88/35/573618835.db2.gz	RGAWKFAPQWQSAH-UHFFFAOYSA-N	-1	3	172.611	2.368	10	10		AECEHM
Cc1cc2c(c(O)c1[O-])[C@H](C)CC2=O	75580576	573633402	/nfs/dbraw/zinc/63/34/02/573633402.db2.gz	SYDONALEZVKNPS-RXMQYKEDSA-N	-1	3	192.214	2.096	10	10		AECEHM
Cc1cc2c(c(O)c1[O-])[C@@H](C)CC2=O	75580577	573636693	/nfs/dbraw/zinc/63/66/93/573636693.db2.gz	SYDONALEZVKNPS-YFKPBYRVSA-N	-1	3	192.214	2.096	10	10		AECEHM
[O-]c1cc2ccccc2cc1CNO	258103651	573742319	/nfs/dbraw/zinc/74/23/19/573742319.db2.gz	OZDNTNQEJMTWCG-UHFFFAOYSA-N	-1	3	189.214	2.024	10	10		AECEHM
Nc1ccc2scc([O-])c2c1	101678636	573879013	/nfs/dbraw/zinc/87/90/13/573879013.db2.gz	MENDCAUPIDATBN-UHFFFAOYSA-N	-1	3	165.217	2.189	10	10		AECEHM
CC1=NC(c2ccccc2[O-])N=C1C	238187546	573925612	/nfs/dbraw/zinc/92/56/12/573925612.db2.gz	VCCXAKCVPKWMSW-UHFFFAOYSA-N	-1	3	188.230	2.326	10	10		AECEHM
Cc1c(C=O)cc(C(C)C)c([O-])c1O	238229058	573973254	/nfs/dbraw/zinc/97/32/54/573973254.db2.gz	OBTYYSQJHVNVKG-UHFFFAOYSA-N	-1	3	194.230	2.342	10	10		AECEHM
O=Cc1c([O-])c(O)cc2ccccc12	3071	575189192	/nfs/dbraw/zinc/18/91/92/575189192.db2.gz	HONJWUZXQQEEHP-UHFFFAOYSA-N	-1	3	188.182	2.064	10	10		AECEHM
CCN(C)Cc1c([O-])cccc1Cl	132544899	583468021	/nfs/dbraw/zinc/46/80/21/583468021.db2.gz	NOSIDQLAOOQVGB-UHFFFAOYSA-N	-1	3	199.681	2.497	10	10		AECEHM
CC(=S)Cc1nc2ccccc2[n-]1	95923488	166338827	/nfs/dbraw/zinc/33/88/27/166338827.db2.gz	WJLRQFVDNPMBDQ-UHFFFAOYSA-N	-1	3	190.271	2.495	10	10		AECEHM
CC(C)(C)N1O[C@@H]1c1ccccc1[O-]	96347495	166359646	/nfs/dbraw/zinc/35/96/46/166359646.db2.gz	MHDLFICLFFUOAW-RWANSRKNSA-N	-1	3	193.246	2.437	10	10		AECEHM
CC(C)(C)N1O[C@H]1c1ccccc1[O-]	96347494	166360343	/nfs/dbraw/zinc/36/03/43/166360343.db2.gz	MHDLFICLFFUOAW-NUHJPDEHSA-N	-1	3	193.246	2.437	10	10		AECEHM
Cc1ccc(Cl)c([O-])c1O	34611650	168817486	/nfs/dbraw/zinc/81/74/86/168817486.db2.gz	PHSAYWCOUVKVHB-UHFFFAOYSA-N	-1	3	158.584	2.060	10	10	in-vitro	AECEHM
[N-]=[N+]=NC=C([O-])c1ccsc1	196262436	344356431	/nfs/dbraw/zinc/35/64/31/344356431.db2.gz	QKWMDCJLCSAPIQ-UHFFFAOYSA-N	-1	3	167.193	2.241	10	10		AECEHM
[O-]c1ccccc1CNC(F)(F)F	95078229	351667120	/nfs/dbraw/zinc/66/71/20/351667120.db2.gz	VERWQMPQFGKJHQ-UHFFFAOYSA-N	-1	3	191.152	2.002	10	10		AECEHM
Cc1ccc(O)c([O-])c1Cl	6070730	343012389	/nfs/dbraw/zinc/01/23/89/343012389.db2.gz	KMTSTVDXZGLBBJ-UHFFFAOYSA-N	-1	3	158.584	2.060	10	10		AECEHM
Cc1cc2cc(O)c([O-])cc2o1	39136397	343204173	/nfs/dbraw/zinc/20/41/73/343204173.db2.gz	RKBJXKWIFAMIGT-UHFFFAOYSA-N	-1	3	164.160	2.152	10	10		AECEHM
[N-]=[N+]=NC=C([O-])c1ccc(F)cc1F	107339271	343749810	/nfs/dbraw/zinc/74/98/10/343749810.db2.gz	FEZAYPDYYMXHIE-UHFFFAOYSA-N	-1	3	197.144	2.458	10	10		AECEHM
CN(C)Cc1c([O-])cccc1Cl	132503206	343899459	/nfs/dbraw/zinc/89/94/59/343899459.db2.gz	XMLDORHBFMCSFI-UHFFFAOYSA-N	-1	3	185.654	2.107	10	10		AECEHM
CC1(C)CC(=O)C=C([S-])C1	140188382	343998589	/nfs/dbraw/zinc/99/85/89/343998589.db2.gz	CEVCYYKNPYGRAK-UHFFFAOYSA-N	-1	3	156.250	2.136	10	10		AECEHM
CC1(C)CC(=S)C=C([O-])C1	140188382	343998590	/nfs/dbraw/zinc/99/85/90/343998590.db2.gz	CEVCYYKNPYGRAK-UHFFFAOYSA-N	-1	3	156.250	2.136	10	10		AECEHM
C[C@H](NO)c1cc(Cl)ccc1[O-]	238428455	344806504	/nfs/dbraw/zinc/80/65/04/344806504.db2.gz	RDSOLYUUXVDHHL-YFKPBYRVSA-N	-1	3	187.626	2.085	10	10		AECEHM
[O-]c1cscc1C(F)(F)F	306171606	345063409	/nfs/dbraw/zinc/06/34/09/345063409.db2.gz	KTXBWPBORUDMBL-UHFFFAOYSA-N	-1	3	168.139	2.473	10	10		AECEHM
[O-]c1ccc(Cl)cc1CN1CCC1	306218677	345110785	/nfs/dbraw/zinc/11/07/85/345110785.db2.gz	FXYCRVLLPWWGNY-UHFFFAOYSA-N	-1	3	197.665	2.251	10	10		AECEHM
CC[C@H](NO)c1ccc(C)cc1[O-]	306617063	345490403	/nfs/dbraw/zinc/49/04/03/345490403.db2.gz	PZBQXJUDUMHDJD-VIFPVBQESA-N	-1	3	181.235	2.131	10	10		AECEHM
[O-]c1c(Cl)cccc1CN1CCC1	307175289	345866285	/nfs/dbraw/zinc/86/62/85/345866285.db2.gz	FRAJWNAPEGZETM-UHFFFAOYSA-N	-1	3	197.665	2.251	10	10		AECEHM
CC[C@@H](NO)c1ccc(C)cc1[O-]	307520187	346088738	/nfs/dbraw/zinc/08/87/38/346088738.db2.gz	PZBQXJUDUMHDJD-SECBINFHSA-N	-1	3	181.235	2.131	10	10		AECEHM
[O-]c1cccc(Cl)c1CN1CCC1	307659605	346169740	/nfs/dbraw/zinc/16/97/40/346169740.db2.gz	BAKKMAQTGJWAID-UHFFFAOYSA-N	-1	3	197.665	2.251	10	10		AECEHM
CCC[C@H](NO)c1ccccc1[O-]	308091821	346255109	/nfs/dbraw/zinc/25/51/09/346255109.db2.gz	OCBDGHIGSVBFDG-VIFPVBQESA-N	-1	3	181.235	2.212	10	10		AECEHM
CCC[C@@H](NO)c1ccccc1[O-]	308091820	346255206	/nfs/dbraw/zinc/25/52/06/346255206.db2.gz	OCBDGHIGSVBFDG-SECBINFHSA-N	-1	3	181.235	2.212	10	10		AECEHM
CCC[C@@H](NO)c1cc(F)ccc1[O-]	308361487	346292196	/nfs/dbraw/zinc/29/21/96/346292196.db2.gz	GFTSAGWRPBLYRN-SECBINFHSA-N	-1	3	199.225	2.351	10	10		AECEHM
CCC[C@H](NO)c1cc(F)ccc1[O-]	308573728	346313167	/nfs/dbraw/zinc/31/31/67/346313167.db2.gz	GFTSAGWRPBLYRN-VIFPVBQESA-N	-1	3	199.225	2.351	10	10		AECEHM
[O-]c1cc2sccc2cc1O	144531185	351747819	/nfs/dbraw/zinc/74/78/19/351747819.db2.gz	HYXXHVCDZORYJW-UHFFFAOYSA-N	-1	3	166.201	2.313	10	10		AECEHM
C[C@@H](NO)c1cc(Cl)ccc1[O-]	238409617	351821341	/nfs/dbraw/zinc/82/13/41/351821341.db2.gz	RDSOLYUUXVDHHL-RXMQYKEDSA-N	-1	3	187.626	2.085	10	10		AECEHM
[O-]c1ccsc1Cl	100497969	371660430	/nfs/dbraw/zinc/66/04/30/371660430.db2.gz	QYABGEURQODEKW-UHFFFAOYSA-N	-1	3	134.587	2.107	10	10		AECEHM
[O-]c1cscc1Br	261494073	409529026	/nfs/dbraw/zinc/52/90/26/409529026.db2.gz	PDTQCBPEWCFWKE-UHFFFAOYSA-N	-1	3	179.038	2.216	10	10		AECEHM
CC(C)c1ccc(C=O)c([O-])c1O	238237766	574001311	/nfs/dbraw/zinc/00/13/11/574001311.db2.gz	RSBVRICEWYGXSV-UHFFFAOYSA-N	-1	3	180.203	2.034	10	10		AECEHM