smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000001833494	570269438	/nfs/dbraw/zinc/26/94/38/570269438.db2.gz	QMSBKZXMYULPEJ-UHFFFAOYSA-N	-2	0	399.406	2.061	50	30		GEEARL
C=CCn1c(=O)c(C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])c([O-])c2ccccc21	ZINC000006158442	136196868	/nfs/dbraw/zinc/19/68/68/136196868.db2.gz	VVVCNYYPGUAELU-INIZCTEOSA-N	-2	0	381.344	2.271	50	30		GEEARL
O=C([N-]CCCC[N-]C(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F	ZINC000068572485	527650643	/nfs/dbraw/zinc/65/06/43/527650643.db2.gz	NHNAVGZKSGOWHJ-UHFFFAOYSA-N	-2	0	380.182	2.394	50	30		GEEARL
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000001794275	570268372	/nfs/dbraw/zinc/26/83/72/570268372.db2.gz	ZAENVZFNOMBUBJ-UHFFFAOYSA-N	-2	0	399.406	2.061	50	30		GEEARL
Cc1ccc(N2C(=O)C(=CNCc3ccc(C(=O)[O-])cc3)C(=O)[N-]C2=S)cc1	ZINC000004700832	570395077	/nfs/dbraw/zinc/39/50/77/570395077.db2.gz	AJYGNBPWKKJFBZ-XYHOIZSOSA-N	-2	0	395.440	2.328	50	30		GEEARL
Cn1c(=O)c(C(=O)C=Cc2c([O-])c3cccnc3[nH]c2=O)c([O-])c2ccccc21	ZINC000100361625	527022681	/nfs/dbraw/zinc/02/26/81/527022681.db2.gz	VYNZZGHOJDNWLH-CMDGGOBGSA-N	-2	0	389.367	2.082	50	30		GEEARL
CCOc1cc(C=Nn2c(=O)c(C)n[n-]c2=S)cc(Br)c1O	ZINC000103651273	570887760	/nfs/dbraw/zinc/88/77/60/570887760.db2.gz	BAGSIYHXZIDVHV-GIDUJCDVSA-N	-2	0	385.243	2.358	50	30		GEEARL
C=CCOc1ccccc1/C=C1\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C1=O	ZINC000004745716	205749584	/nfs/dbraw/zinc/74/95/84/205749584.db2.gz	MXASAHLXVYVTHA-LFTLCWSBSA-N	-2	0	393.442	2.381	50	30		GEEARL
COc1cc(C=NNc2nnc(-c3ccccc3)c(=O)[n-]2)cc([N+](=O)[O-])c1[O-]	ZINC000035943840	521997300	/nfs/dbraw/zinc/99/73/00/521997300.db2.gz	FMPHVUMGTOWUPV-GIJQJNRQSA-N	-2	0	382.336	2.313	50	30		GEEARL
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1	ZINC000005135080	206229390	/nfs/dbraw/zinc/22/93/90/206229390.db2.gz	DNMSTBUQMAOKGF-UHFFFAOYSA-N	-2	0	388.445	2.420	50	30		GEEARL
C=CCOc1ccc(/C=C2\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000002401477	206249397	/nfs/dbraw/zinc/24/93/97/206249397.db2.gz	KQAKDTBRXOPAPB-YFBAIUBQSA-N	-2	0	393.442	2.381	50	30		GEEARL
C=CCOc1ccccc1/C=C1/SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C1=O	ZINC000006856094	206230188	/nfs/dbraw/zinc/23/01/88/206230188.db2.gz	MXASAHLXVYVTHA-ZWSXMNCCSA-N	-2	0	393.442	2.381	50	30		GEEARL
N#Cc1cc(C(=O)c2cc(F)ccc2[O-])cn(-c2ccccc2C(=O)[O-])c1=O	ZINC000014160683	207012635	/nfs/dbraw/zinc/01/26/35/207012635.db2.gz	FBZUQFQLSNJESF-UHFFFAOYSA-N	-2	0	378.315	2.483	50	30		GEEARL
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)c(C(=O)[O-])c1	ZINC000023990474	209174384	/nfs/dbraw/zinc/17/43/84/209174384.db2.gz	XLNVMHYJMVONCY-UHFFFAOYSA-N	-2	0	378.381	2.241	50	30		GEEARL
C=CCn1c(=O)c(C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])c([O-])c2ccccc21	ZINC000006158441	534846263	/nfs/dbraw/zinc/84/62/63/534846263.db2.gz	VVVCNYYPGUAELU-MRXNPFEDSA-N	-2	0	381.344	2.271	50	30		GEEARL
C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000002401475	209170805	/nfs/dbraw/zinc/17/08/05/209170805.db2.gz	KQAKDTBRXOPAPB-OEMOTLHWSA-N	-2	0	393.442	2.381	50	30		GEEARL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)Cc2ccccc2C(=O)[O-])cc1	ZINC000071284196	518478928	/nfs/dbraw/zinc/47/89/28/518478928.db2.gz	ZQYBITIMGDSQRW-UHFFFAOYSA-N	-2	0	376.390	2.231	50	30		GEEARL
C=CCn1c(=O)c(C2=Nc3ccccc3S(=O)(=O)[N-]2)c([O-])c2ccccc21	ZINC000100331732	570594117	/nfs/dbraw/zinc/59/41/17/570594117.db2.gz	LHJCMMLVXFHWOC-UHFFFAOYSA-N	-2	0	381.413	2.263	50	30		GEEARL
COc1cc(C=NNc2nnc(-c3ccccc3)c(=O)[n-]2)cc([N+](=O)[O-])c1[O-]	ZINC000031843535	570506621	/nfs/dbraw/zinc/50/66/21/570506621.db2.gz	FMPHVUMGTOWUPV-NVMNQCDNSA-N	-2	0	382.336	2.313	50	30		GEEARL
Cc1ccc(N2C(=O)C(=CNCc3ccc(C(=O)[O-])cc3)C(=O)[N-]C2=S)cc1	ZINC000004700831	570394870	/nfs/dbraw/zinc/39/48/70/570394870.db2.gz	AJYGNBPWKKJFBZ-BTZNOAQDSA-N	-2	0	395.440	2.328	50	30		GEEARL
COc1cc([N+](=O)[O-])cc(/C=N/NC(=S)Nc2cccc(C(=O)[O-])c2)c1[O-]	ZINC000027528113	522973567	/nfs/dbraw/zinc/97/35/67/522973567.db2.gz	LMQJAVDLSSXXLS-CAOOACKPSA-N	-2	0	390.377	2.328	50	30		GEEARL
N#Cc1cc(C(=O)c2cc(F)ccc2[O-])cn(-c2ccc(C(=O)[O-])cc2)c1=O	ZINC000014160678	221301564	/nfs/dbraw/zinc/30/15/64/221301564.db2.gz	WBCACUINDHZINP-UHFFFAOYSA-N	-2	0	378.315	2.483	50	30		GEEARL
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000002989857	136196509	/nfs/dbraw/zinc/19/65/09/136196509.db2.gz	DIHMVNYJGULZOR-SFQUDFHCSA-N	-2	0	390.351	2.063	50	30		GEEARL
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C)c(C(=O)[O-])s1	ZINC000045774685	570996869	/nfs/dbraw/zinc/99/68/69/570996869.db2.gz	VOSCEPUKQUQAMY-UHFFFAOYSA-N	-2	0	380.447	2.471	50	30		GEEARL
C=CCOc1ccccc1/C=C1\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C1=O	ZINC000004745718	570960450	/nfs/dbraw/zinc/96/04/50/570960450.db2.gz	MXASAHLXVYVTHA-JYVXZMADSA-N	-2	0	393.442	2.381	50	30		GEEARL
C=CCOc1ccccc1/C=C1/SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C1=O	ZINC000006856099	212082624	/nfs/dbraw/zinc/08/26/24/212082624.db2.gz	MXASAHLXVYVTHA-KAQJVSAMSA-N	-2	0	393.442	2.381	50	30		GEEARL