smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2c(C#N)c([S-])[n-]c(=O)c2C#N)c(OC)c1	ZINC000012249979	181744764	/nfs/dbraw/zinc/74/47/64/181744764.db2.gz	SHPFLYWFFJIZBG-UHFFFAOYSA-N	-2	0	313.338	2.091	50	30		DEEARL
O=C([O-])C[C@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-]	ZINC000003134012	304081378	/nfs/dbraw/zinc/08/13/78/304081378.db2.gz	LSASNNWMPFETSE-GSVOUGTGSA-N	-2	0	300.126	2.385	50	30		DEEARL
O=C([O-])c1ccccc1C=Nn1c(C(F)(F)F)n[n-]c1=S	ZINC000006132884	181315918	/nfs/dbraw/zinc/31/59/18/181315918.db2.gz	MIYIRGYGJVVREI-PJQLUOCWSA-N	-2	0	316.264	2.166	50	30		DEEARL
CCCCCCCCCC([NH3+])(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000100166436	402139895	/nfs/dbraw/zinc/13/98/95/402139895.db2.gz	TWYYYYAFACTHMV-UHFFFAOYSA-N	-3	0	317.259	2.095	50	30	in-vitro	DEEARL
Cc1cc([O-])c(C(=O)/C=C/c2ccc([O-])c([N+](=O)[O-])c2)c(=O)o1	ZINC000004023357	181063851	/nfs/dbraw/zinc/06/38/51/181063851.db2.gz	QYYBACCETRXSEX-HWKANZROSA-N	-2	0	317.253	2.164	50	30	biogenic	DEEARL
N#Cc1ccccc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-]	ZINC000000074779	401687765	/nfs/dbraw/zinc/68/77/65/401687765.db2.gz	FIUXWMJFUHPINA-UHFFFAOYSA-N	-2	0	302.311	2.057	50	30		DEEARL
C=CCOc1ccccc1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000008737982	401756351	/nfs/dbraw/zinc/75/63/51/401756351.db2.gz	BWQSEDWWDUFANW-BQYQJAHWSA-N	-2	0	315.285	2.119	50	30		DEEARL
COc1cc2c(cc1OC)[C@H]([N-]C(=O)C(F)(F)F)C/C2=N\[O-]	ZINC000095921804	286260485	/nfs/dbraw/zinc/26/04/85/286260485.db2.gz	NPXXPZOFKWAMQL-MBQKDTGSSA-N	-2	0	318.251	2.005	50	30		DEEARL
C#Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])cs2)c1	ZINC000021811993	182291835	/nfs/dbraw/zinc/29/18/35/182291835.db2.gz	UYIKIHUZBLYNIE-UHFFFAOYSA-N	-2	0	307.352	2.228	50	30		DEEARL
O=C([O-])c1cc(S(=O)(=O)[O-])ccc1N=NCc1ccccc1	ZINC000091297351	193034634	/nfs/dbraw/zinc/03/46/34/193034634.db2.gz	VVHZWOZTIIKKRH-OQLLNIDSSA-N	-2	0	320.326	2.078	50	30		DEEARL
O=[N+]([O-])c1cc(C=NN=c2[nH]c3ccccc3[nH]2)c([O-])cc1[O-]	ZINC000027499104	401846067	/nfs/dbraw/zinc/84/60/67/401846067.db2.gz	XEZBAUXNVJCZGE-VIZOYTHASA-N	-2	0	313.273	2.328	50	30		DEEARL
O=C([O-])c1ccccc1NN=Cc1ccc([O-])c([N+](=O)[O-])c1	ZINC000036151947	526396522	/nfs/dbraw/zinc/39/65/22/526396522.db2.gz	LUOFKJFIXLBMLT-NVNXTCNLSA-N	-2	0	301.258	2.445	50	30		DEEARL
O=C([O-])c1ccccc1NN=Cc1ccc([O-])c([N+](=O)[O-])c1	ZINC000011903712	401777435	/nfs/dbraw/zinc/77/74/35/401777435.db2.gz	LUOFKJFIXLBMLT-OVCLIPMQSA-N	-2	0	301.258	2.445	50	30		DEEARL
Cc1ccc(-c2nc(S[C@H](C)C(=O)[O-])[n-]c(=O)c2C#N)cc1	ZINC000004226870	181085977	/nfs/dbraw/zinc/08/59/77/181085977.db2.gz	OCHFHDDANFLLGX-SECBINFHSA-N	-2	0	315.354	2.182	50	30		DEEARL
N#Cc1ccccc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1	ZINC000000074784	401687801	/nfs/dbraw/zinc/68/78/01/401687801.db2.gz	LOQRHZCDNCCAFB-UHFFFAOYSA-N	-2	0	302.311	2.057	50	30		DEEARL
N#Cc1c(=O)[n-]c(SCC(=O)[O-])nc1-c1ccc(Cl)cc1	ZINC000033325293	401890241	/nfs/dbraw/zinc/89/02/41/401890241.db2.gz	SDRMFLNGPQLLOV-UHFFFAOYSA-N	-2	0	321.745	2.139	50	30		DEEARL
Cc1cc(=NN=C(CCC(=O)[O-])C(=O)[O-])[nH]c2ccccc12	ZINC000005024777	181192629	/nfs/dbraw/zinc/19/26/29/181192629.db2.gz	UDHWXDSRBZYMPZ-ATVHPVEESA-N	-2	0	301.302	2.261	50	30		DEEARL
Cc1cc(S(=O)(=O)[N-]c2cccc(C#N)c2)sc1C(=O)[O-]	ZINC000037225813	401911469	/nfs/dbraw/zinc/91/14/69/401911469.db2.gz	KEVLRSBHWFUDJK-UHFFFAOYSA-N	-2	0	322.367	2.427	50	30		DEEARL
CCCCCCCC1C(=O)N=C(SCC(=O)[O-])N=C1[O-]	ZINC000002334497	401713487	/nfs/dbraw/zinc/71/34/87/401713487.db2.gz	WQIDDWISUCSMER-UHFFFAOYSA-N	-2	0	300.380	2.165	50	30		DEEARL
C=CCOc1cccc([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)c1	ZINC000069419066	402222468	/nfs/dbraw/zinc/22/24/68/402222468.db2.gz	QVELNJHWYSETEI-UHFFFAOYSA-N	-2	0	322.342	2.079	50	30		DEEARL
C[C@@](C#N)(CCC(=O)[O-])SC(=S)SCCC(=O)[O-]	ZINC000526058671	639271033	/nfs/dbraw/zinc/27/10/33/639271033.db2.gz	CTLAWKZAJCYIFX-JTQLQIEISA-N	-2	0	307.418	2.359	50	30		DEEARL
O=C([O-])c1ccc(NC=CC([O-])=C2C(=O)CCCC2=O)cc1	ZINC000100445159	402141326	/nfs/dbraw/zinc/14/13/26/402141326.db2.gz	GWEYQUFCYXXYGU-HJWRWDBZSA-N	-2	0	301.298	2.445	50	30	biogenic	DEEARL
Cc1ccc(-c2nc(S[C@@H](C)C(=O)[O-])[n-]c(=O)c2C#N)cc1	ZINC000004226869	181086518	/nfs/dbraw/zinc/08/65/18/181086518.db2.gz	OCHFHDDANFLLGX-VIFPVBQESA-N	-2	0	315.354	2.182	50	30		DEEARL
N#Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2F)c1	ZINC000076081906	401781036	/nfs/dbraw/zinc/78/10/36/401781036.db2.gz	OMTFCXMNHYFFEJ-UHFFFAOYSA-N	-2	0	320.301	2.196	50	30		DEEARL
C=CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1	ZINC000013482074	401800055	/nfs/dbraw/zinc/80/00/55/401800055.db2.gz	FYYASFDXWNDWPP-YVMONPNESA-N	-2	0	315.285	2.119	50	30		DEEARL
COc1cc2c(cc1OC)[C@@H]([N-]C(=O)C(F)(F)F)C/C2=N\[O-]	ZINC000095921803	286259738	/nfs/dbraw/zinc/25/97/38/286259738.db2.gz	NPXXPZOFKWAMQL-YQWWIIDMSA-N	-2	0	318.251	2.005	50	30		DEEARL
O=C([O-])C[C@@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-]	ZINC000003134011	304073534	/nfs/dbraw/zinc/07/35/34/304073534.db2.gz	LSASNNWMPFETSE-VKHMYHEASA-N	-2	0	300.126	2.385	50	30		DEEARL
C=CCOc1cccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)c1	ZINC000009234983	181609011	/nfs/dbraw/zinc/60/90/11/181609011.db2.gz	KVEDDWFVRLPKGP-VOTSOKGWSA-N	-2	0	315.285	2.119	50	30		DEEARL
C[C@](C#N)(CCC(=O)[O-])SC(=S)SCCC(=O)[O-]	ZINC000526058672	639270360	/nfs/dbraw/zinc/27/03/60/639270360.db2.gz	CTLAWKZAJCYIFX-SNVBAGLBSA-N	-2	0	307.418	2.359	50	30		DEEARL
O=C([N-]S(=O)(=O)[N-]C(=O)c1ccccc1)c1ccccc1	ZINC000003203596	401722617	/nfs/dbraw/zinc/72/26/17/401722617.db2.gz	RSOTVQARCCDOJP-UHFFFAOYSA-N	-2	0	304.327	2.241	50	30		DEEARL
CCc1n[n-]c(=S)n1N=Cc1cc(OC)cc([N+](=O)[O-])c1[O-]	ZINC000252640227	402659576	/nfs/dbraw/zinc/65/95/76/402659576.db2.gz	YRQYVFWFKBBXCV-UHFFFAOYSA-N	-2	0	323.334	2.008	50	30		DEEARL
Cc1cc([O-])c(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2[O-])c(=O)o1	ZINC000004023883	181063935	/nfs/dbraw/zinc/06/39/35/181063935.db2.gz	MLRTVSNZZNPSMR-DUXPYHPUSA-N	-2	0	317.253	2.164	50	30	biogenic	DEEARL