smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)N2CCCC2)c1	ZINC000408589098	559220088	/nfs/dbraw/zinc/22/00/88/559220088.db2.gz	DPULCHKWPHIISU-UHFFFAOYSA-N	-1	1	403.460	3.248	40	5		HGBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(NC(=O)N2CCCC2)cc1	ZINC000408561991	559218290	/nfs/dbraw/zinc/21/82/90/559218290.db2.gz	MMLZJYJIDLIYHB-UHFFFAOYSA-N	-1	1	404.448	3.332	40	5		HGBBMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1[N+](=O)[O-]	ZINC000008974092	560771687	/nfs/dbraw/zinc/77/16/87/560771687.db2.gz	ZBBMWVRPONUIEZ-UHFFFAOYSA-N	-1	1	418.212	3.309	40	5		HGBBMM
COc1ccc(-c2nnc([N-]C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)s2)cc1	ZINC000039762247	571134341	/nfs/dbraw/zinc/13/43/41/571134341.db2.gz	GPPPXIGKQSQVMR-UHFFFAOYSA-N	-1	1	401.360	3.282	40	5		HGBBMM
Cc1ccc([C@H](CCC(=O)[O-])N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000408609113	559221288	/nfs/dbraw/zinc/22/12/88/559221288.db2.gz	OBWINDCNMBXZHX-FQEVSTJZSA-N	-1	1	411.458	3.267	40	5		HGBBMM
Cc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2C)cc1C(=O)NCC(C)C	ZINC000223259356	568929742	/nfs/dbraw/zinc/92/97/42/568929742.db2.gz	ICALWUKRKRVNEX-UHFFFAOYSA-N	-1	1	405.476	3.398	40	5		HGBBMM
COc1cc([N+](=O)[O-])ccc1-c1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)o1	ZINC000409343596	560711922	/nfs/dbraw/zinc/71/19/22/560711922.db2.gz	HXPAIHOKWKBXLB-DAXSKMNVSA-N	-1	1	400.303	3.143	40	5		HGBBMM
CCCn1c2ccc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3C)cc2sc1=O	ZINC000225726640	568779752	/nfs/dbraw/zinc/77/97/52/568779752.db2.gz	AVWYOKLPTXGUQC-UHFFFAOYSA-N	-1	1	407.473	3.490	40	5		HGBBMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(I)cc2)ccc1F	ZINC000042266845	527339790	/nfs/dbraw/zinc/33/97/90/527339790.db2.gz	UNSLSSUDTRALNU-UHFFFAOYSA-N	-1	1	422.175	3.139	40	5		HGBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(NC(=O)NCC(C)C)cc1	ZINC000408582077	559220073	/nfs/dbraw/zinc/22/00/73/559220073.db2.gz	BJZLHUDBFGZJFZ-UHFFFAOYSA-N	-1	1	406.464	3.482	40	5		HGBBMM
Cc1ccc(NC(=O)COc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)cc2)cc1	ZINC000409348501	560713241	/nfs/dbraw/zinc/71/32/41/560713241.db2.gz	NWIZLTBMJFQTRN-WDZFZDKYSA-N	-1	1	422.397	3.292	40	5		HGBBMM
CC(C)c1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1	ZINC000223591028	569030544	/nfs/dbraw/zinc/03/05/44/569030544.db2.gz	VANJVXAPMRBPHC-UHFFFAOYSA-N	-1	1	402.432	3.247	40	5		HGBBMM
Cc1c([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cccc1[N+](=O)[O-]	ZINC000223103812	568913953	/nfs/dbraw/zinc/91/39/53/568913953.db2.gz	XJIOZRRPKJCCEZ-UHFFFAOYSA-N	-1	1	401.444	3.003	40	5		HGBBMM
CCOc1ccc(Nc2nc([O-])c(CC(=O)Nc3ccccc3[N+](=O)[O-])s2)cc1	ZINC000005499891	557658119	/nfs/dbraw/zinc/65/81/19/557658119.db2.gz	WMFTVCDMRYARPC-INIZCTEOSA-N	-1	1	414.443	3.432	40	5		HGBBMM
Cc1nn(C(=O)c2ccccc2[O-])c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)SC(=N)N2	ZINC000016958345	569268811	/nfs/dbraw/zinc/26/88/11/569268811.db2.gz	RVAHGYUSMDBODJ-MRXNPFEDSA-N	-1	1	409.427	3.276	40	5		HGBBMM
O=c1[nH]c(C=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)nc([O-])c1[N+](=O)[O-]	ZINC000409327938	559247883	/nfs/dbraw/zinc/24/78/83/559247883.db2.gz	NTBUEGKTCVTHCS-YHYXMXQVSA-N	-1	1	410.342	3.454	40	5		HGBBMM
CCOc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1NC(=O)CC	ZINC000408699507	559224429	/nfs/dbraw/zinc/22/44/29/559224429.db2.gz	XHLYCKDLNDQTCK-UHFFFAOYSA-N	-1	1	407.448	3.451	40	5		HGBBMM
CCOc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1NC(=O)CC	ZINC000408696767	559224422	/nfs/dbraw/zinc/22/44/22/559224422.db2.gz	FBHLQUWKLPWEJQ-UHFFFAOYSA-N	-1	1	407.448	3.451	40	5		HGBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)NCC(C)C)c1	ZINC000408583302	559220079	/nfs/dbraw/zinc/22/00/79/559220079.db2.gz	HDMXWSWZDKSNNF-UHFFFAOYSA-N	-1	1	405.476	3.398	40	5		HGBBMM
CC(C)(C)c1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1	ZINC000223591109	569030556	/nfs/dbraw/zinc/03/05/56/569030556.db2.gz	LOMFLAIBIHTAHO-UHFFFAOYSA-N	-1	1	416.459	3.421	40	5		HGBBMM
Cn1c(Sc2ncccc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1[O-]	ZINC000408602042	557522601	/nfs/dbraw/zinc/52/26/01/557522601.db2.gz	AAMHGDGXXNLTMO-UHFFFAOYSA-N	-1	1	408.237	3.405	40	5		HGBBMM
COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000059502991	568956969	/nfs/dbraw/zinc/95/69/69/568956969.db2.gz	MISTWNRTQSGRAT-OQLLNIDSSA-N	-1	1	400.368	3.147	40	5		HGBBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccccc1F	ZINC000013482059	558653255	/nfs/dbraw/zinc/65/32/55/558653255.db2.gz	SUHCXUQUJGHTDR-CLFYSBASSA-N	-1	1	413.361	3.281	40	5		HGBBMM
Cc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1C(=O)N1CCCC1	ZINC000408595444	559220188	/nfs/dbraw/zinc/22/01/88/559220188.db2.gz	QGTVZBNAEHXKRD-UHFFFAOYSA-N	-1	1	403.460	3.248	40	5		HGBBMM
O=c1[nH]c(C=Cc2ccccc2OCc2ccc([N+](=O)[O-])cc2)nc([O-])c1[N+](=O)[O-]	ZINC000409350240	560713597	/nfs/dbraw/zinc/71/35/97/560713597.db2.gz	RFKWTTKGYTZYKM-JXMROGBWSA-N	-1	1	410.342	3.454	40	5		HGBBMM
COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	ZINC000214279230	569379612	/nfs/dbraw/zinc/37/96/12/569379612.db2.gz	VFHDUVGFFPNFGU-OVCLIPMQSA-N	-1	1	400.368	3.147	40	5		HGBBMM
Cc1ccccc1NC(=O)COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1	ZINC000409338661	559247720	/nfs/dbraw/zinc/24/77/20/559247720.db2.gz	NVZNKIHQHXCUMT-DHZHZOJOSA-N	-1	1	422.397	3.292	40	5		HGBBMM
O=c1[nH]c(C=Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)nc([O-])c1[N+](=O)[O-]	ZINC000409352980	559248366	/nfs/dbraw/zinc/24/83/66/559248366.db2.gz	ZVKIUSOBSCIELC-TWGQIWQCSA-N	-1	1	410.342	3.454	40	5		HGBBMM
CCOC(=O)Nc1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)ccc1OC	ZINC000408588028	559220009	/nfs/dbraw/zinc/22/00/09/559220009.db2.gz	WDIUBJPVUNBRAG-UHFFFAOYSA-N	-1	1	409.420	3.281	40	5		HGBBMM
CCCn1c2ccc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3C)cc2sc1=O	ZINC000225726566	568779706	/nfs/dbraw/zinc/77/97/06/568779706.db2.gz	JBMOXWNBNZOBSG-UHFFFAOYSA-N	-1	1	407.473	3.490	40	5		HGBBMM
Cc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1C(=O)NCC(C)C	ZINC000408584270	559220007	/nfs/dbraw/zinc/22/00/07/559220007.db2.gz	NRLRFMKPCBFCHT-UHFFFAOYSA-N	-1	1	405.476	3.398	40	5		HGBBMM
Cn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1cc(Br)ccc1[O-]	ZINC000408606810	559221193	/nfs/dbraw/zinc/22/11/93/559221193.db2.gz	QHTGBZATMLACEI-UHFFFAOYSA-N	-1	1	408.237	3.405	40	5		HGBBMM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1Br	ZINC000006315848	569330574	/nfs/dbraw/zinc/33/05/74/569330574.db2.gz	LQFPXCKZGCQKMB-UHFFFAOYSA-N	-1	1	401.238	3.475	40	5		HGBBMM
CCOC(=O)Nc1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)ccc1OC	ZINC000408588791	559220017	/nfs/dbraw/zinc/22/00/17/559220017.db2.gz	YVGPZMDIINSERV-UHFFFAOYSA-N	-1	1	409.420	3.281	40	5		HGBBMM
Cc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1C(=O)N1CCCCC1	ZINC000408620833	559221735	/nfs/dbraw/zinc/22/17/35/559221735.db2.gz	JYEFVHKVXLDHGF-UHFFFAOYSA-N	-1	1	403.460	3.330	40	5		HGBBMM
COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc([N+](=O)[O-])o3)C(=O)[O-])n2)c1	ZINC000408634269	559222544	/nfs/dbraw/zinc/22/25/44/559222544.db2.gz	SYJHZMRIGBQEDP-JYRVWZFOSA-N	-1	1	418.387	3.208	40	5		HGBBMM
CSc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1C(=O)N1CCCC1	ZINC000026114992	569349913	/nfs/dbraw/zinc/34/99/13/569349913.db2.gz	IUTZCPVMKCSOJE-UHFFFAOYSA-N	-1	1	421.500	3.354	40	5		HGBBMM
O=C(Oc1cccc(C=C2SC(=O)[N-]C2=O)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000146480388	569355187	/nfs/dbraw/zinc/35/51/87/569355187.db2.gz	RBHZNXNRNRKSCW-LHHJGKSTSA-N	-1	1	415.339	3.046	40	5		HGBBMM
Cc1c([N-]S(=O)(=O)c2ccc(NC(=O)N3CCCC3)cc2)cccc1[N+](=O)[O-]	ZINC000408561337	559218547	/nfs/dbraw/zinc/21/85/47/559218547.db2.gz	HZCIQVVOLIWOOP-UHFFFAOYSA-N	-1	1	404.448	3.332	40	5		HGBBMM
COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)c1	ZINC000223843455	568560621	/nfs/dbraw/zinc/56/06/21/568560621.db2.gz	CWEQZTHNPBNDNW-UHFFFAOYSA-N	-1	1	405.215	3.489	40	5		HGBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1	ZINC000225823312	568782404	/nfs/dbraw/zinc/78/24/04/568782404.db2.gz	BDBZEVYGGIMAON-UHFFFAOYSA-N	-1	1	401.444	3.003	40	5		HGBBMM
Cc1c([N-]S(=O)(=O)c2ccc(NC(=O)NCC(C)C)cc2)cccc1[N+](=O)[O-]	ZINC000408584717	559220125	/nfs/dbraw/zinc/22/01/25/559220125.db2.gz	UCSYGLDUHIUGHV-UHFFFAOYSA-N	-1	1	406.464	3.482	40	5		HGBBMM
COc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1-c1ccc(C(=O)[O-])o1	ZINC000226353772	559273576	/nfs/dbraw/zinc/27/35/76/559273576.db2.gz	UQFGZPXNDIMTGL-UHFFFAOYSA-N	-1	1	418.383	3.362	40	5		HGBBMM
O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1)N1CCCCC1	ZINC000408561990	559218427	/nfs/dbraw/zinc/21/84/27/559218427.db2.gz	MMBOCHQUAYSHQL-UHFFFAOYSA-N	-1	1	404.448	3.413	40	5		HGBBMM
CCOc1ccc(Nc2nc([O-])c(CC(=O)Nc3ccccc3[N+](=O)[O-])s2)cc1	ZINC000005499892	560597316	/nfs/dbraw/zinc/59/73/16/560597316.db2.gz	WMFTVCDMRYARPC-MRXNPFEDSA-N	-1	1	414.443	3.432	40	5		HGBBMM
O=c1[nH]c(C=Cc2ccc(OCc3ccccc3[N+](=O)[O-])cc2)nc([O-])c1[N+](=O)[O-]	ZINC000408603649	559220792	/nfs/dbraw/zinc/22/07/92/559220792.db2.gz	GOJOVNJSUZHTNQ-JXMROGBWSA-N	-1	1	410.342	3.454	40	5		HGBBMM
Cc1ccc([C@@H](CCC(=O)[O-])N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000408609115	559221254	/nfs/dbraw/zinc/22/12/54/559221254.db2.gz	OBWINDCNMBXZHX-HXUWFJFHSA-N	-1	1	411.458	3.267	40	5		HGBBMM
COc1ccc(-c2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)o2)c([N+](=O)[O-])c1	ZINC000409345203	560714614	/nfs/dbraw/zinc/71/46/14/560714614.db2.gz	KFKCLOMKTUYZMN-DAXSKMNVSA-N	-1	1	400.303	3.143	40	5		HGBBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccc(C)cc1	ZINC000009010325	557015923	/nfs/dbraw/zinc/01/59/23/557015923.db2.gz	CEKNFNQADGYGGA-NTMALXAHSA-N	-1	1	409.398	3.450	40	5		HGBBMM
CCOC(=O)Nc1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)ccc1OCC	ZINC000408586753	559220227	/nfs/dbraw/zinc/22/02/27/559220227.db2.gz	QMRXTSPUGLOOMK-UHFFFAOYSA-N	-1	1	409.420	3.363	40	5		HGBBMM