smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1C	ZINC000408551350	499592231	/nfs/dbraw/zinc/59/22/31/499592231.db2.gz	HLOMQNKVFXFZKN-UHFFFAOYSA-N	-1	1	350.396	3.411	40	5		FGBBMM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)c(C)c1C	ZINC000117227238	209347574	/nfs/dbraw/zinc/34/75/74/209347574.db2.gz	LGONFBZYQXQTFA-UHFFFAOYSA-N	-1	1	350.396	3.329	40	5		FGBBMM
O=c1[nH]c(C=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)nc([O-])c1[N+](=O)[O-]	ZINC000409343470	570751230	/nfs/dbraw/zinc/75/12/30/570751230.db2.gz	HQUUDDNSHAORAH-VURMDHGXSA-N	-1	1	370.277	3.135	40	5		FGBBMM
COc1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1Cl	ZINC000005126992	493915625	/nfs/dbraw/zinc/91/56/25/493915625.db2.gz	UFJIYIPDHXGOGT-UHFFFAOYSA-N	-1	1	356.787	3.366	40	5		FGBBMM
CCOc1ccc2ccccc2c1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1	ZINC000013482082	494288601	/nfs/dbraw/zinc/28/86/01/494288601.db2.gz	RFSDUUHLXYIOBJ-NTMALXAHSA-N	-1	1	353.334	3.106	40	5		FGBBMM
O=C1[N-]C(=O)C(=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1	ZINC000115662683	494588601	/nfs/dbraw/zinc/58/86/01/494588601.db2.gz	HBWDLADZPDVBOV-OQLLNIDSSA-N	-1	1	356.359	3.498	40	5		FGBBMM
COc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2C)cc1Cl	ZINC000152652652	496215690	/nfs/dbraw/zinc/21/56/90/496215690.db2.gz	SDHQVCCWAHXAQQ-UHFFFAOYSA-N	-1	1	356.787	3.366	40	5		FGBBMM
O=c1[nH]c(C=Cc2ccc(-c3ccc(Cl)cc3)o2)nc([O-])c1[N+](=O)[O-]	ZINC000009234933	207262628	/nfs/dbraw/zinc/26/26/28/207262628.db2.gz	PQVDDSFKRIBWRW-SOFGYWHQSA-N	-1	1	359.725	3.468	40	5		FGBBMM
Cc1ccccc1-c1cc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[nH]n1	ZINC000223251958	497034241	/nfs/dbraw/zinc/03/42/41/497034241.db2.gz	ROLFWEHLKRPBOU-UHFFFAOYSA-N	-1	1	358.379	3.094	40	5		FGBBMM
COc1cc(C)c(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1C	ZINC000135686167	209372162	/nfs/dbraw/zinc/37/21/62/209372162.db2.gz	WTHTXKBSHBURBO-UHFFFAOYSA-N	-1	1	350.396	3.329	40	5		FGBBMM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1Cl	ZINC000042004789	494192928	/nfs/dbraw/zinc/19/29/28/494192928.db2.gz	MMMMNYRLIQMIPC-UHFFFAOYSA-N	-1	1	356.787	3.366	40	5		FGBBMM
CC1(C)CCc2cc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000223661774	497041190	/nfs/dbraw/zinc/04/11/90/497041190.db2.gz	DLELLLCWLLBQLV-UHFFFAOYSA-N	-1	1	362.407	3.499	40	5		FGBBMM
O=c1ccnc(Sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])[n-]1	ZINC000016546082	211162567	/nfs/dbraw/zinc/16/25/67/211162567.db2.gz	SSUGXCKIGWZQBR-UHFFFAOYSA-N	-1	1	362.245	3.169	40	5		FGBBMM
CCOC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[n-]c(C(F)(F)F)n1	ZINC000078406590	210214301	/nfs/dbraw/zinc/21/43/01/210214301.db2.gz	ITMPOTNOQYBZRF-UHFFFAOYSA-N	-1	1	362.289	3.060	40	5		FGBBMM
O=c1[nH]c(C=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)nc([O-])c1[N+](=O)[O-]	ZINC000409343498	570751189	/nfs/dbraw/zinc/75/11/89/570751189.db2.gz	HCHWKOFBQHXXEX-VURMDHGXSA-N	-1	1	370.277	3.135	40	5		FGBBMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OC(C)C)cc1	ZINC000014397624	494317180	/nfs/dbraw/zinc/31/71/80/494317180.db2.gz	BPDXWCMWFKFRLS-UHFFFAOYSA-N	-1	1	350.396	3.491	40	5		FGBBMM
O=c1c2ccccc2[nH]c2c([N-]S(=O)(=O)c3ccccc3)cccc12	ZINC000223813109	497043487	/nfs/dbraw/zinc/04/34/87/497043487.db2.gz	LDSGQJKBSIMXLD-UHFFFAOYSA-N	-1	1	350.399	3.482	40	5		FGBBMM
O=C1[N-]C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)S1	ZINC000408811465	499595055	/nfs/dbraw/zinc/59/50/55/499595055.db2.gz	LKJNZOADGBEJCO-SDQBBNPISA-N	-1	1	361.291	3.087	40	5		FGBBMM
O=C(c1ccccc1)c1ccc(Sc2nccc(=O)[n-]2)c([N+](=O)[O-])c1	ZINC000016476992	220184887	/nfs/dbraw/zinc/18/48/87/220184887.db2.gz	GDYQDZCWIREUNJ-UHFFFAOYSA-N	-1	1	353.359	3.473	40	5		FGBBMM
O=C(Oc1ccc(C=C2SC(=O)[N-]C2=O)cc1)c1cccc([N+](=O)[O-])c1	ZINC000059959095	493911307	/nfs/dbraw/zinc/91/13/07/493911307.db2.gz	UQFNRRVXCRXEHV-ZSOIEALJSA-N	-1	1	370.342	3.138	40	5		FGBBMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N2CCCC2)cc1	ZINC000016098907	220178945	/nfs/dbraw/zinc/17/89/45/220178945.db2.gz	UVKJYGUWSBOGEE-UHFFFAOYSA-N	-1	1	361.423	3.304	40	5		FGBBMM
CCOc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1Cl	ZINC000223252776	497034268	/nfs/dbraw/zinc/03/42/68/497034268.db2.gz	WNIHZVBUGRBWTR-UHFFFAOYSA-N	-1	1	356.787	3.448	40	5		FGBBMM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(N3CCCCC3)cc2)c1	ZINC000054585063	136125555	/nfs/dbraw/zinc/12/55/55/136125555.db2.gz	HAIIILXXGXOCNA-UHFFFAOYSA-N	-1	1	361.423	3.386	40	5		FGBBMM
CCCN(CC)C(=O)c1cnc2c(ccc3c([O-])c([N+](=O)[O-])cnc32)c1	ZINC000034033372	494065446	/nfs/dbraw/zinc/06/54/46/494065446.db2.gz	XUARBCHSPWMKRC-UHFFFAOYSA-N	-1	1	354.366	3.269	40	5		FGBBMM
COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)c(C)c1C	ZINC000135687515	495326158	/nfs/dbraw/zinc/32/61/58/495326158.db2.gz	KLPIYMVHSOVCCN-UHFFFAOYSA-N	-1	1	350.396	3.329	40	5		FGBBMM
O=c1[nH]c(C=Cc2ccc(OCc3ccccc3)cc2)nc([O-])c1[N+](=O)[O-]	ZINC000033674125	494062117	/nfs/dbraw/zinc/06/21/17/494062117.db2.gz	BWUXXRUKENQJQC-FLIBITNWSA-N	-1	1	365.345	3.133	40	5		FGBBMM
CCOc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000408587197	499592527	/nfs/dbraw/zinc/59/25/27/499592527.db2.gz	SEDXWRJZVUOOGU-UHFFFAOYSA-N	-1	1	356.787	3.448	40	5		FGBBMM
O=c1[nH]c(C=Cc2ccccc2OCc2ccccc2)nc([O-])c1[N+](=O)[O-]	ZINC000098031138	495049955	/nfs/dbraw/zinc/04/99/55/495049955.db2.gz	MWTXKGXHLAWVEU-KHPPLWFESA-N	-1	1	365.345	3.133	40	5		FGBBMM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1Cl	ZINC000014399435	494317139	/nfs/dbraw/zinc/31/71/39/494317139.db2.gz	UMSSFCGDUXDGJS-UHFFFAOYSA-N	-1	1	356.787	3.366	40	5		FGBBMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(OC(C)C)c2)cc1[N+](=O)[O-]	ZINC000223644050	497041148	/nfs/dbraw/zinc/04/11/48/497041148.db2.gz	XYWVDUXGRJSYEU-UHFFFAOYSA-N	-1	1	350.396	3.491	40	5		FGBBMM
COc1cc(C)c(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)c(C)c1	ZINC000047454262	208379937	/nfs/dbraw/zinc/37/99/37/208379937.db2.gz	ULNPBSYZPLPVFC-UHFFFAOYSA-N	-1	1	350.396	3.329	40	5		FGBBMM
COc1ccccc1-c1n[n-]c(=S)n1NCc1ccc([N+](=O)[O-])cc1	ZINC000008496596	263355207	/nfs/dbraw/zinc/35/52/07/263355207.db2.gz	DCYNBQXIAMFGRU-UHFFFAOYSA-N	-1	1	357.395	3.268	40	5		FGBBMM
CC(C)Oc1ccc2ccccc2c1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1	ZINC000009010306	494111558	/nfs/dbraw/zinc/11/15/58/494111558.db2.gz	KLGSMNZABWJPPJ-NTMALXAHSA-N	-1	1	367.361	3.495	40	5		FGBBMM
Cc1cc(=O)[n-]c(Sc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])n1	ZINC000016283975	494382795	/nfs/dbraw/zinc/38/27/95/494382795.db2.gz	GIVDZVHRCQIVBW-UHFFFAOYSA-N	-1	1	367.386	3.369	40	5		FGBBMM
CCc1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)ccc1OC	ZINC000223683506	497042374	/nfs/dbraw/zinc/04/23/74/497042374.db2.gz	ZYORTYSGNABOCZ-UHFFFAOYSA-N	-1	1	350.396	3.275	40	5		FGBBMM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCC3)cc2)cc1	ZINC000068300426	136137749	/nfs/dbraw/zinc/13/77/49/136137749.db2.gz	XUXCWOPYPMJXMY-UHFFFAOYSA-N	-1	1	361.423	3.386	40	5		FGBBMM
COc1ccc(OC)c(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)c1	ZINC000223677341	497041097	/nfs/dbraw/zinc/04/10/97/497041097.db2.gz	FNDUDCBRDSYSPG-UHFFFAOYSA-N	-1	1	372.786	3.066	40	5		FGBBMM
CCOC(=O)c1ccc(Sc2n[n-]c(C(F)(F)F)n2)c([N+](=O)[O-])c1	ZINC000078406559	521531593	/nfs/dbraw/zinc/53/15/93/521531593.db2.gz	WGFGKCZQTWHODL-UHFFFAOYSA-N	-1	1	362.289	3.060	40	5		FGBBMM
COc1ccccc1-c1n[n-]c(=S)n1NCc1cccc([N+](=O)[O-])c1	ZINC000008496631	263355279	/nfs/dbraw/zinc/35/52/79/263355279.db2.gz	GDPOFQACKBXFJU-UHFFFAOYSA-N	-1	1	357.395	3.268	40	5		FGBBMM
O=c1[nH]c(C=Cc2ccc(OCc3ccccc3)cc2)nc([O-])c1[N+](=O)[O-]	ZINC000016480327	494392284	/nfs/dbraw/zinc/39/22/84/494392284.db2.gz	BWUXXRUKENQJQC-DHZHZOJOSA-N	-1	1	365.345	3.133	40	5		FGBBMM
COc1cc(C)c(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)c(C)c1	ZINC000225499002	497065305	/nfs/dbraw/zinc/06/53/05/497065305.db2.gz	KMHUUYAKPNGYDS-UHFFFAOYSA-N	-1	1	350.396	3.329	40	5		FGBBMM
O=C(Oc1ccc(C=C2SC(=O)[N-]C2=O)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000214315603	571318675	/nfs/dbraw/zinc/31/86/75/571318675.db2.gz	SBZRXSMRXWJMLA-NTEUORMPSA-N	-1	1	370.342	3.138	40	5		FGBBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(C)C	ZINC000409343465	570587127	/nfs/dbraw/zinc/58/71/27/570587127.db2.gz	HQBXUAJQDFJYLT-FNORWQNLSA-N	-1	1	361.354	3.010	40	5		FGBBMM
COc1ccc(F)cc1S(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1Cl	ZINC000223694022	497042058	/nfs/dbraw/zinc/04/20/58/497042058.db2.gz	OIISEZXFSLDKLU-UHFFFAOYSA-N	-1	1	360.750	3.197	40	5		FGBBMM
CCc1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)ccc1OC	ZINC000223683656	497042243	/nfs/dbraw/zinc/04/22/43/497042243.db2.gz	IYYJSNQRQKBTTD-UHFFFAOYSA-N	-1	1	350.396	3.275	40	5		FGBBMM
O=c1[nH]c(C=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc([O-])c1[N+](=O)[O-]	ZINC000409339555	570750771	/nfs/dbraw/zinc/75/07/71/570750771.db2.gz	WCWNUVLNAGCMLB-ALCCZGGFSA-N	-1	1	370.277	3.135	40	5		FGBBMM
Cc1ccccc1-c1cc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])[nH]n1	ZINC000086170807	494142872	/nfs/dbraw/zinc/14/28/72/494142872.db2.gz	BVDVTHMDPHNDSQ-UHFFFAOYSA-N	-1	1	358.379	3.094	40	5		FGBBMM
CCOC(=O)c1cccc([N+](=O)[O-])c1C(=O)Nc1cc(Cl)ccc1[O-]	ZINC000001054265	219359769	/nfs/dbraw/zinc/35/97/69/219359769.db2.gz	RUAAKGYQCUMHBX-UHFFFAOYSA-N	-1	1	364.741	3.383	40	5		FGBBMM
CCOc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1OCC	ZINC000007361083	494017875	/nfs/dbraw/zinc/01/78/75/494017875.db2.gz	GCJBWKYGKKEQSX-UHFFFAOYSA-N	-1	1	366.395	3.193	40	5		FGBBMM
Cc1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1Br	ZINC000014256623	494312752	/nfs/dbraw/zinc/31/27/52/494312752.db2.gz	HDXDTKWSQHRRBC-UHFFFAOYSA-N	-1	1	371.212	3.467	40	5		FGBBMM
CCOc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1C	ZINC000033703309	494062227	/nfs/dbraw/zinc/06/22/27/494062227.db2.gz	JOCFHJMQUUFFCY-UHFFFAOYSA-N	-1	1	350.396	3.411	40	5		FGBBMM
O=C(Oc1cccc(C=C2SC(=O)[N-]C2=O)c1)c1ccc([N+](=O)[O-])cc1	ZINC000214315659	571318667	/nfs/dbraw/zinc/31/86/67/571318667.db2.gz	MPLLZBGJOYFDNA-NTEUORMPSA-N	-1	1	370.342	3.138	40	5		FGBBMM
COc1cc(C)c(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1C	ZINC000055547432	221070175	/nfs/dbraw/zinc/07/01/75/221070175.db2.gz	FIKRIJDWVOCBJD-UHFFFAOYSA-N	-1	1	350.396	3.329	40	5		FGBBMM
CCCCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OC	ZINC000409339903	570586567	/nfs/dbraw/zinc/58/65/67/570586567.db2.gz	MRIWOLAVKYWBRB-SOFGYWHQSA-N	-1	1	361.354	3.154	40	5		FGBBMM
O=c1[nH]c(C=Cc2cccc(Oc3ccccc3)c2)nc([O-])c1[N+](=O)[O-]	ZINC000009234832	494117804	/nfs/dbraw/zinc/11/78/04/494117804.db2.gz	RPCDQFZZCZFJQB-MDZDMXLPSA-N	-1	1	351.318	3.346	40	5		FGBBMM