smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(/C(Cl)=N/[O-])cc1	5928041	343009889	/nfs/dbraw/zinc/00/98/89/343009889.db2.gz	CWLYVEMDVAPUMV-NTMALXAHSA-N	-1	1	169.611	2.370	50	30		AEEAMM
C/C(=N\[O-])c1cc(F)ccc1F	57324207	166052736	/nfs/dbraw/zinc/05/27/36/166052736.db2.gz	PNDLMUZXCOMQSH-VZUCSPMQSA-N	-1	1	171.146	2.163	50	30		AEEAMM
C/C(=N\[O-])c1ccc(F)cc1F	57324144	166052858	/nfs/dbraw/zinc/05/28/58/166052858.db2.gz	OHLLRZWRSGPPIJ-VZUCSPMQSA-N	-1	1	171.146	2.163	50	30		AEEAMM
C/C(=N\[O-])c1cc(Cl)ccc1O	17949217	166053673	/nfs/dbraw/zinc/05/36/73/166053673.db2.gz	HKBDZIHVULROIL-BJMVGYQFSA-N	-1	1	185.610	2.244	50	30		AEEAMM
C/C(=N/[O-])c1cc(F)c(F)cc1F	83318308	166053714	/nfs/dbraw/zinc/05/37/14/166053714.db2.gz	XIWAFPYIEKQWQI-QCDXTXTGSA-N	-1	1	189.136	2.302	50	30		AEEAMM
C/C(=N/[O-])c1cc(Cl)ccc1O	101156639	166053885	/nfs/dbraw/zinc/05/38/85/166053885.db2.gz	HKBDZIHVULROIL-YHYXMXQVSA-N	-1	1	185.610	2.244	50	30		AEEAMM
C=C(C)C(=O)c1ccc([O-])cc1	39433860	166114266	/nfs/dbraw/zinc/11/42/66/166114266.db2.gz	JHEHMORCLSVNKR-UHFFFAOYSA-N	-1	1	162.188	2.151	50	30		AEEAMM
C=CC([O-])(C(F)(F)F)C(F)(F)F	2525297	166161507	/nfs/dbraw/zinc/16/15/07/166161507.db2.gz	VUSMHPJJFLCUOR-UHFFFAOYSA-N	-1	1	194.074	2.028	50	30	in-vitro	AEEAMM
C=CCOc1ccccc1/C=N\[O-]	4568101	166197195	/nfs/dbraw/zinc/19/71/95/166197195.db2.gz	PCWLXHIQGXUSCE-FLIBITNWSA-N	-1	1	177.203	2.060	50	30		AEEAMM
C=CCOc1ccccc1/C=N/[O-]	100437232	166197284	/nfs/dbraw/zinc/19/72/84/166197284.db2.gz	PCWLXHIQGXUSCE-DHZHZOJOSA-N	-1	1	177.203	2.060	50	30		AEEAMM
C=CCc1c([O-])ccc(C(C)=O)c1O	157806	166206793	/nfs/dbraw/zinc/20/67/93/166206793.db2.gz	SCTZFHGSNSIMHU-UHFFFAOYSA-N	-1	1	192.214	2.029	50	30	in-vitro	AEEAMM
C=CCc1cc(C(C)=O)ccc1[O-]	161209	166207139	/nfs/dbraw/zinc/20/71/39/166207139.db2.gz	XVTCWUFLNLZPEJ-UHFFFAOYSA-N	-1	1	176.215	2.323	50	30	in-vitro	AEEAMM
C=CCn1c(C2CC2)n[n-]c1=S	18276425	166208438	/nfs/dbraw/zinc/20/84/38/166208438.db2.gz	RNUJNNAYOBDOLY-UHFFFAOYSA-N	-1	1	181.264	2.004	50	30	in-vitro	AEEAMM
CC(C)(C)c1ccc(O)c(/C=N\[O-])c1	100073576	166383696	/nfs/dbraw/zinc/38/36/96/166383696.db2.gz	JPVAJIHITBSSAM-GHXNOFRVSA-N	-1	1	193.246	2.498	50	30		AEEAMM
CC(C)=C1Oc2cc([O-])ccc2C1=O	2130586	166413838	/nfs/dbraw/zinc/41/38/38/166413838.db2.gz	NCQXGIIVNMTXHS-UHFFFAOYSA-N	-1	1	190.198	2.261	50	30	biogenic	AEEAMM
CSC(=S)[N-]Cc1cccnc1	13597556	168297269	/nfs/dbraw/zinc/29/72/69/168297269.db2.gz	GUYLKDVAVXYBGJ-UHFFFAOYSA-N	-1	1	198.316	2.230	50	30		AEEAMM
N#Cc1cc(C(F)(F)F)ccc1[O-]	95929185	169115190	/nfs/dbraw/zinc/11/51/90/169115190.db2.gz	FGLWZZOKMAMVSE-UHFFFAOYSA-N	-1	1	187.120	2.283	50	30	in-vitro	AEEAMM
N#Cc1cc(Br)ccc1[O-]	2516785	169116063	/nfs/dbraw/zinc/11/60/63/169116063.db2.gz	PVCONXMDUZOPJH-UHFFFAOYSA-N	-1	1	198.019	2.026	50	30	in-vitro	AEEAMM
N#Cc1cc([O-])cc(Br)c1	79019735	169117924	/nfs/dbraw/zinc/11/79/24/169117924.db2.gz	CFHJXQLPUIYWNM-UHFFFAOYSA-N	-1	1	198.019	2.026	50	30	in-vitro	AEEAMM
N#Cc1cc2c([O-])cccc2s1	95080320	169118851	/nfs/dbraw/zinc/11/88/51/169118851.db2.gz	JTDFGDNWJPUOGH-UHFFFAOYSA-N	-1	1	175.212	2.479	50	30	in-vitro	AEEAMM
N#Cc1cc([O-])cc(C(F)(F)F)c1	71790047	169118956	/nfs/dbraw/zinc/11/89/56/169118956.db2.gz	NQJQWKVZBALRHB-UHFFFAOYSA-N	-1	1	187.120	2.283	50	30	in-vitro	AEEAMM
N#Cc1ccc(C(F)(F)F)cc1[O-]	67172333	169119401	/nfs/dbraw/zinc/11/94/01/169119401.db2.gz	PAPVLFUKQAEGSC-UHFFFAOYSA-N	-1	1	187.120	2.283	50	30	in-vitro	AEEAMM
N#Cc1ccc(Br)cc1[O-]	3880828	169119548	/nfs/dbraw/zinc/11/95/48/169119548.db2.gz	PAHSHGVACWNGEY-UHFFFAOYSA-N	-1	1	198.019	2.026	50	30	in-vitro	AEEAMM
N#Cc1ccc([O-])cc1C(F)(F)F	15442959	169122906	/nfs/dbraw/zinc/12/29/06/169122906.db2.gz	MDBVIOUGHSKRMT-UHFFFAOYSA-N	-1	1	187.120	2.283	50	30	in-vitro	AEEAMM
N#Cc1ccc([O-])c2ccccc12	71256637	169122989	/nfs/dbraw/zinc/12/29/89/169122989.db2.gz	WRCUUNRCGDNUQJ-UHFFFAOYSA-N	-1	1	169.183	2.417	50	30	in-vitro	AEEAMM
[O-]/N=C/c1ccc(OC(F)F)cc1	2533921	169313710	/nfs/dbraw/zinc/31/37/10/169313710.db2.gz	LLQDRZBXFFRAKJ-VZUCSPMQSA-N	-1	1	187.145	2.096	50	30		AEEAMM
[O-]/N=C/c1ccc(F)c(Cl)c1	106511	169313835	/nfs/dbraw/zinc/31/38/35/169313835.db2.gz	IAYMCXBREVAUIX-ONNFQVAWSA-N	-1	1	173.574	2.287	50	30	in-vitro	AEEAMM
[O-]/N=C/c1ccccc1Cl	4578248	169313919	/nfs/dbraw/zinc/31/39/19/169313919.db2.gz	FZIVKDWRLLMSEJ-WEVVVXLNSA-N	-1	1	155.584	2.148	50	30		AEEAMM
[O-]/N=C/c1cc(Cl)cs1	140134	169314278	/nfs/dbraw/zinc/31/42/78/169314278.db2.gz	VIENXVAIRCDYRB-FARCUNLSSA-N	-1	1	161.613	2.210	50	30		AEEAMM
[O-]/N=C/c1ccc(Cl)cc1	4582531	169314385	/nfs/dbraw/zinc/31/43/85/169314385.db2.gz	QKWBTCRVPQHOMT-WEVVVXLNSA-N	-1	1	155.584	2.148	50	30	in-vitro	AEEAMM
[O-]/N=C/c1ccc(Cl)s1	112364	169314484	/nfs/dbraw/zinc/31/44/84/169314484.db2.gz	BSCXOEKTNDPEQX-XVNBXDOJSA-N	-1	1	161.613	2.210	50	30		AEEAMM
[O-]/N=C/c1c(O)ccc2ccccc12	5700702	169314495	/nfs/dbraw/zinc/31/44/95/169314495.db2.gz	VPTYRUGUZUYAGZ-KPKJPENVSA-N	-1	1	187.198	2.354	50	30		AEEAMM
[O-]/N=C1\c2ccccc2-c2ncccc21	100334711	169314868	/nfs/dbraw/zinc/31/48/68/169314868.db2.gz	NWAOQEFDCMNPGW-WYMLVPIESA-N	-1	1	196.209	2.289	50	30		AEEAMM
[O-]/N=C\c1c(O)ccc2ccccc12	100721203	169315056	/nfs/dbraw/zinc/31/50/56/169315056.db2.gz	VPTYRUGUZUYAGZ-GHXNOFRVSA-N	-1	1	187.198	2.354	50	30		AEEAMM
[O-]/N=C1\CCc2cc(Cl)ccc21	13115989	169315093	/nfs/dbraw/zinc/31/50/93/169315093.db2.gz	UQTIJEKCRQCDEK-PKNBQFBNSA-N	-1	1	181.622	2.465	50	30		AEEAMM
[O-]/N=C1\CCSc2ccccc21	100371245	169315355	/nfs/dbraw/zinc/31/53/55/169315355.db2.gz	RARVWGVWROHFMP-CSKARUKUSA-N	-1	1	179.244	2.361	50	30		AEEAMM
N#CC=C([O-])c1cc(F)ccc1F	2579802	171008223	/nfs/dbraw/zinc/00/82/23/171008223.db2.gz	MRKQEVHBBWQIAD-UHFFFAOYSA-N	-1	1	181.141	2.061	50	30		AEEAMM
N#CC=C([O-])c1cc(F)c(F)cc1F	2579817	171008407	/nfs/dbraw/zinc/00/84/07/171008407.db2.gz	OXROCPTTWLHZCC-UHFFFAOYSA-N	-1	1	199.131	2.200	50	30		AEEAMM
N#Cc1c([O-])cccc1Br	72190251	171109716	/nfs/dbraw/zinc/10/97/16/171109716.db2.gz	YCJPUFJBGIVSTM-UHFFFAOYSA-N	-1	1	198.019	2.026	50	30	in-vitro	AEEAMM
N#CC=C([O-])c1cccc(F)c1F	2579800	342978793	/nfs/dbraw/zinc/97/87/93/342978793.db2.gz	FVLXLORMUYGZQK-UHFFFAOYSA-N	-1	1	181.141	2.061	50	30		AEEAMM
CC(C)Oc1ccccc1/C=N/[O-]	3337372	342982449	/nfs/dbraw/zinc/98/24/49/342982449.db2.gz	SGGONDVWPDMQAJ-YRNVUSSQSA-N	-1	1	179.219	2.282	50	30	in-vitro	AEEAMM
Cc1ccc(C(Cl)=N[O-])cc1	252584790	344903600	/nfs/dbraw/zinc/90/36/00/344903600.db2.gz	CWLYVEMDVAPUMV-UHFFFAOYSA-N	-1	1	169.611	2.370	50	30		AEEAMM
[O-]N=Cc1ccc(Cl)cc1	245339094	371734597	/nfs/dbraw/zinc/73/45/97/371734597.db2.gz	QKWBTCRVPQHOMT-UHFFFAOYSA-N	-1	1	155.584	2.148	50	30		AEEAMM
[O-]N=Cc1ccccc1Cl	254845952	371737345	/nfs/dbraw/zinc/73/73/45/371737345.db2.gz	FZIVKDWRLLMSEJ-UHFFFAOYSA-N	-1	1	155.584	2.148	50	30		AEEAMM
N#Cc1ccc2ccccc2c1[O-]	14492385	409314478	/nfs/dbraw/zinc/31/44/78/409314478.db2.gz	QKXUIBZLBWCUNU-UHFFFAOYSA-N	-1	1	169.183	2.417	50	30		AEEAMM
CC(C)COc1cc([O-])ccc1C#N	261494426	409529140	/nfs/dbraw/zinc/52/91/40/409529140.db2.gz	XJCLJFCBXTZUCM-UHFFFAOYSA-N	-1	1	191.230	2.299	50	30		AEEAMM