smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000002448741	569402220	/nfs/dbraw/zinc/40/22/20/569402220.db2.gz	VUJLRVNKPUKODV-ODUNQGDFSA-N	-2	0	407.469	2.771	50	30		HFEARL
O=C([O-])c1cc(N=Cc2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2)ccc1O	ZINC000016400216	526342742	/nfs/dbraw/zinc/34/27/42/526342742.db2.gz	AXDDCBDGJUHDBK-YMXGCUFHSA-N	-2	0	422.353	2.709	50	30		HFEARL
O=C([O-])CN1C(=O)C(=O)C(=C([O-])c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1	ZINC000102611090	560818093	/nfs/dbraw/zinc/81/80/93/560818093.db2.gz	OSHNPFQYPKQEJW-IBOXJLQUSA-N	-2	0	416.773	2.755	50	30		HFEARL
CCc1ccc(N2C(=O)C(=CNCc3ccc(C(=O)[O-])cc3)C(=O)[N-]C2=S)cc1	ZINC000004739278	557590230	/nfs/dbraw/zinc/59/02/30/557590230.db2.gz	QDMFNNWKGQDLHL-ORWNMUSCSA-N	-2	0	409.467	2.582	50	30		HFEARL
C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000002989941	560732574	/nfs/dbraw/zinc/73/25/74/560732574.db2.gz	BEEJZIZYHVZZEZ-LFIBNONCSA-N	-2	0	422.393	2.625	50	30		HFEARL
CC(=O)[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(Cl)c2F)cc1	ZINC000095447963	568612423	/nfs/dbraw/zinc/61/24/23/568612423.db2.gz	KHJQJFAWPFEXOP-UHFFFAOYSA-N	-2	0	406.844	2.945	50	30		HFEARL
O=C([O-])CN1C(=O)C(=O)C(=C([O-])c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1	ZINC000009087982	527608197	/nfs/dbraw/zinc/60/81/97/527608197.db2.gz	OSHNPFQYPKQEJW-UYTDBDHRSA-N	-2	0	416.773	2.755	50	30		HFEARL
C=CCOc1ccccc1/C=C1\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C1=O	ZINC000004356870	558445193	/nfs/dbraw/zinc/44/51/93/558445193.db2.gz	XBQJAMZZRXJCPM-XTCQQWIJSA-N	-2	0	407.469	2.771	50	30		HFEARL
C=CCOc1ccccc1/C=C1/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C1=O	ZINC000006856095	569155625	/nfs/dbraw/zinc/15/56/25/569155625.db2.gz	XBQJAMZZRXJCPM-LQELWAHVSA-N	-2	0	407.469	2.771	50	30		HFEARL
C=CCOc1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000002448742	569402248	/nfs/dbraw/zinc/40/22/48/569402248.db2.gz	VUJLRVNKPUKODV-PCRWRXJSSA-N	-2	0	407.469	2.771	50	30		HFEARL
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1	ZINC000004180067	568949215	/nfs/dbraw/zinc/94/92/15/568949215.db2.gz	JFHGPBJSMPTSLG-UDWIEESQSA-N	-2	0	420.447	2.839	50	30		HFEARL
O=C([N-]CCCC[N-]C(=O)[C@](F)(Cl)C(F)(F)F)[C@](F)(Cl)C(F)(F)F	ZINC000102055268	527651833	/nfs/dbraw/zinc/65/18/33/527651833.db2.gz	GEVWULXGHGXUGA-HTQZYQBOSA-N	-2	0	413.092	2.933	50	30		HFEARL
CC(=O)[N-]S(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)[N-]C(C)=O)ccc1-2	ZINC000000847222	557099756	/nfs/dbraw/zinc/09/97/56/557099756.db2.gz	UMGLSZQIPOZLAY-UHFFFAOYSA-N	-2	0	408.457	2.588	50	30		HFEARL
CCc1ccc(N2C(=O)C(=CNCc3ccc(C(=O)[O-])cc3)C(=O)[N-]C2=S)cc1	ZINC000004739279	557590252	/nfs/dbraw/zinc/59/02/52/557590252.db2.gz	QDMFNNWKGQDLHL-QQZPLFJDSA-N	-2	0	409.467	2.582	50	30		HFEARL
C=CCOc1ccccc1/C=C1\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C1=O	ZINC000004356866	558445176	/nfs/dbraw/zinc/44/51/76/558445176.db2.gz	XBQJAMZZRXJCPM-GVIGZQTCSA-N	-2	0	407.469	2.771	50	30		HFEARL
O=C([O-])CN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccccc1	ZINC000009460757	571260604	/nfs/dbraw/zinc/26/06/04/571260604.db2.gz	FZRWLLOKXIWSTE-UYTDBDHRSA-N	-2	0	416.227	2.955	50	30		HFEARL
CCCCCCCCCCOCCCN(CCS(=O)(=O)[O-])C(=O)/C=C/C(=O)[O-]	ZINC000102311254	571317903	/nfs/dbraw/zinc/31/79/03/571317903.db2.gz	XBBJSBBBZUNXSA-VAWYXSNFSA-N	-2	0	421.556	2.891	50	30		HFEARL
C#CCOc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000033399181	518321423	/nfs/dbraw/zinc/32/14/23/518321423.db2.gz	DCURZTPFMQQOQP-WJDWOHSUSA-N	-2	0	420.377	2.912	50	30		HFEARL
C=CCN1C(=O)[N-]C(=O)C(=Cc2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)C1=O	ZINC000015008709	568736053	/nfs/dbraw/zinc/73/60/53/568736053.db2.gz	KDAKAAFWKLSZDN-NTEUORMPSA-N	-3	0	410.338	2.831	50	30		HFEARL
Cc1nnc(NN=Cc2cc(Br)c([O-])c(Br)c2)[n-]c1=O	ZINC000253534246	569382857	/nfs/dbraw/zinc/38/28/57/569382857.db2.gz	ZOPWSQAEUOGBNM-UHFFFAOYSA-N	-2	0	403.034	2.562	50	30		HFEARL
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)[O-])cc2)C1=O	ZINC000002989094	558780179	/nfs/dbraw/zinc/78/01/79/558780179.db2.gz	HCLXWQCYMNTYSM-LFIBNONCSA-N	-2	0	424.796	2.717	50	30		HFEARL
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C1=O	ZINC000012343700	568994406	/nfs/dbraw/zinc/99/44/06/568994406.db2.gz	BGCPEUUXELYRCT-LCYFTJDESA-N	-2	0	400.774	2.946	50	30		HFEARL
C=CCOc1ccc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000002448743	569402150	/nfs/dbraw/zinc/40/21/50/569402150.db2.gz	VUJLRVNKPUKODV-JFBXQDQPSA-N	-2	0	407.469	2.771	50	30		HFEARL
C=CCOc1ccccc1/C=C1/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C1=O	ZINC000006856101	519065085	/nfs/dbraw/zinc/06/50/85/519065085.db2.gz	XBQJAMZZRXJCPM-HLVNSREUSA-N	-2	0	407.469	2.771	50	30		HFEARL
O=C([N-]CCCC[N-]C(=O)[C@@](F)(Cl)C(F)(F)F)[C@@](F)(Cl)C(F)(F)F	ZINC000102055278	527651714	/nfs/dbraw/zinc/65/17/14/527651714.db2.gz	GEVWULXGHGXUGA-YUMQZZPRSA-N	-2	0	413.092	2.933	50	30		HFEARL
COc1cc([N-]S(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)nc(OC)n1	ZINC000100006929	559128552	/nfs/dbraw/zinc/12/85/52/559128552.db2.gz	BEXBEHWFYHSVBE-UDWIEESQSA-N	-2	0	414.443	2.751	50	30		HFEARL
O=C([N-]CCCC[N-]C(=O)[C@](F)(Cl)C(F)(F)F)[C@@](F)(Cl)C(F)(F)F	ZINC000102055272	560806146	/nfs/dbraw/zinc/80/61/46/560806146.db2.gz	GEVWULXGHGXUGA-OCAPTIKFSA-N	-2	0	413.092	2.933	50	30		HFEARL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1Cl	ZINC000004738553	557589442	/nfs/dbraw/zinc/58/94/42/557589442.db2.gz	QKQFITXJLRTQHQ-RTYWOJFRSA-N	-2	0	403.753	2.779	50	30		HFEARL
O=C([O-])c1cc(NC=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1Cl	ZINC000004738554	557589423	/nfs/dbraw/zinc/58/94/23/557589423.db2.gz	QKQFITXJLRTQHQ-OOMAIKSQSA-N	-2	0	403.753	2.779	50	30		HFEARL
O=C([O-])CN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccccc1	ZINC000009460755	571260561	/nfs/dbraw/zinc/26/05/61/571260561.db2.gz	FZRWLLOKXIWSTE-IBOXJLQUSA-N	-2	0	416.227	2.955	50	30		HFEARL
C=CCOc1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1	ZINC000002448740	569402265	/nfs/dbraw/zinc/40/22/65/569402265.db2.gz	VUJLRVNKPUKODV-LFGHMXSPSA-N	-2	0	407.469	2.771	50	30		HFEARL
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C1=O	ZINC000098086452	559064956	/nfs/dbraw/zinc/06/49/56/559064956.db2.gz	PIDMWPRMOFTTFY-PDGQHHTCSA-N	-2	0	406.394	2.612	50	30		HFEARL