smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000223651118	537530399	/nfs/dbraw/zinc/53/03/99/537530399.db2.gz	OSXNNEHXHNYKBM-UHFFFAOYSA-N	0	2	365.367	1.764	40	5		FDBBLN
COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O	ZINC000408548615	537849157	/nfs/dbraw/zinc/84/91/57/537849157.db2.gz	JTRKBLKFPOWDTH-FPYGCLRLSA-N	0	2	355.690	1.020	40	5		FDBBLN
CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12	ZINC000408563513	570568426	/nfs/dbraw/zinc/56/84/26/570568426.db2.gz	AQKQWCAHEKQSQO-QHLBDZCJSA-N	0	2	367.361	1.937	40	5		FDBBLN
Cc1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)N(C)C	ZINC000013891881	204557450	/nfs/dbraw/zinc/55/74/50/204557450.db2.gz	JTEOXFKMASFWSS-UHFFFAOYSA-N	0	2	370.412	1.862	40	5		FDBBLN
Nc1cc(N)[nH+]c(Sc2c(C(=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])n1	ZINC000016383301	518753581	/nfs/dbraw/zinc/75/35/81/518753581.db2.gz	HICVDTIACOTUBF-UHFFFAOYSA-N	0	2	352.288	1.307	40	5		FDBBLN
CN1C[C@H](c2ccc3c(c2)OCO3)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12	ZINC000408563512	570568413	/nfs/dbraw/zinc/56/84/13/570568413.db2.gz	AQKQWCAHEKQSQO-LWLIDHTLSA-N	0	2	367.361	1.937	40	5		FDBBLN
O=C([O-])CNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(C2CC2)[nH+]1	ZINC000328977882	571326506	/nfs/dbraw/zinc/32/65/06/571326506.db2.gz	FWRMUFFTTOLWJY-UHFFFAOYSA-N	0	2	363.761	2.000	40	5		FDBBLN
Cc1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])sc1C(=O)N(C)C	ZINC000013891890	518669230	/nfs/dbraw/zinc/66/92/30/518669230.db2.gz	CGSCGWAOMCHLLL-UHFFFAOYSA-N	0	2	370.412	1.862	40	5		FDBBLN
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O	ZINC000409102892	570581605	/nfs/dbraw/zinc/58/16/05/570581605.db2.gz	UNFAERXVHACJQV-PKTIUJEHSA-N	0	2	352.324	1.898	40	5		FDBBLN
Cn1c(=O)c2c3n(c4ccccc4n3c1=O)c(=O)c(-c1ccccc1)c2O	ZINC000103837032	209257008	/nfs/dbraw/zinc/25/70/08/209257008.db2.gz	LPXQRTHBLFPNIE-UHFFFAOYSA-N	0	2	359.341	1.575	40	5		FDBBLN
CC(=O)N[C@@H]1CCCC[C@]12C[N@H+](Cc1ccc([N+](=O)[O-])c([O-])c1)CCO2	ZINC000306127525	537603347	/nfs/dbraw/zinc/60/33/47/537603347.db2.gz	GASPCBLIBSGSJW-MSOLQXFVSA-N	0	2	363.414	1.950	40	5		FDBBLN
CC(=O)N[C@@H]1CCCC[C@]12C[N@@H+](Cc1ccc([N+](=O)[O-])c([O-])c1)CCO2	ZINC000306127525	537603353	/nfs/dbraw/zinc/60/33/53/537603353.db2.gz	GASPCBLIBSGSJW-MSOLQXFVSA-N	0	2	363.414	1.950	40	5		FDBBLN
CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Cl)c1O	ZINC000006354864	518369648	/nfs/dbraw/zinc/36/96/48/518369648.db2.gz	QCSBWLANMCXART-ONEGZZNKSA-N	0	2	353.718	1.900	40	5		FDBBLN
O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)c(O)cc2O)[nH]1	ZINC000033579033	519588992	/nfs/dbraw/zinc/58/89/92/519588992.db2.gz	QSKUFCBPRNARPZ-OWOJBTEDSA-N	0	2	370.115	1.728	40	5		FDBBLN
CC(=O)N[C@H]1CCCC[C@@]12C[N@H+](Cc1ccc([N+](=O)[O-])c([O-])c1)CCO2	ZINC000306127528	537603120	/nfs/dbraw/zinc/60/31/20/537603120.db2.gz	GASPCBLIBSGSJW-ZWKOTPCHSA-N	0	2	363.414	1.950	40	5		FDBBLN
CC(=O)N[C@H]1CCCC[C@@]12C[N@@H+](Cc1ccc([N+](=O)[O-])c([O-])c1)CCO2	ZINC000306127528	537603127	/nfs/dbraw/zinc/60/31/27/537603127.db2.gz	GASPCBLIBSGSJW-ZWKOTPCHSA-N	0	2	363.414	1.950	40	5		FDBBLN
NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000014256771	220121215	/nfs/dbraw/zinc/12/12/15/220121215.db2.gz	NSOJGGOLNKMZDK-UHFFFAOYSA-N	0	2	357.369	1.043	40	5		FDBBLN
COCCN1C[C@@]2(F)CN(Cc3ccc([N+](=O)[O-])c(O)c3)C[C@@]2(F)C1=O	ZINC000306132368	210053830	/nfs/dbraw/zinc/05/38/30/210053830.db2.gz	LGSDCKZYCKHREI-JKSUJKDBSA-N	0	2	371.340	1.021	40	5		FDBBLN
CC(=O)N[C@H]1CCCC[C@]12C[N@H+](Cc1ccc([N+](=O)[O-])c([O-])c1)CCO2	ZINC000306127527	526894670	/nfs/dbraw/zinc/89/46/70/526894670.db2.gz	GASPCBLIBSGSJW-ROUUACIJSA-N	0	2	363.414	1.950	40	5		FDBBLN
CC(=O)N[C@H]1CCCC[C@]12C[N@@H+](Cc1ccc([N+](=O)[O-])c([O-])c1)CCO2	ZINC000306127527	526894675	/nfs/dbraw/zinc/89/46/75/526894675.db2.gz	GASPCBLIBSGSJW-ROUUACIJSA-N	0	2	363.414	1.950	40	5		FDBBLN
CC(=O)N[C@@H]1CCCC[C@@]12C[N@H+](Cc1ccc([N+](=O)[O-])c([O-])c1)CCO2	ZINC000306127526	526844862	/nfs/dbraw/zinc/84/48/62/526844862.db2.gz	GASPCBLIBSGSJW-QZTJIDSGSA-N	0	2	363.414	1.950	40	5		FDBBLN
CC(=O)N[C@@H]1CCCC[C@@]12C[N@@H+](Cc1ccc([N+](=O)[O-])c([O-])c1)CCO2	ZINC000306127526	526844869	/nfs/dbraw/zinc/84/48/69/526844869.db2.gz	GASPCBLIBSGSJW-QZTJIDSGSA-N	0	2	363.414	1.950	40	5		FDBBLN
COc1ccc(Nc2cc(C3CC3)[nH+]c(NCC(=O)[O-])n2)c([N+](=O)[O-])c1	ZINC000328990943	534025303	/nfs/dbraw/zinc/02/53/03/534025303.db2.gz	IQPPGUNMCYXQSM-UHFFFAOYSA-N	0	2	359.342	1.355	40	5		FDBBLN
COC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	ZINC000036623610	519625105	/nfs/dbraw/zinc/62/51/05/519625105.db2.gz	CDNAPOVFWPLTHT-LLVKDONJSA-N	0	2	353.356	1.275	40	5		FDBBLN
CCCn1ccc2nc3ccn(-c4nnc(COC)[nH]4)c(=O)c3cc2c1=O	ZINC000040398977	519643349	/nfs/dbraw/zinc/64/33/49/519643349.db2.gz	JAMDXNYQNQLJHZ-UHFFFAOYSA-N	0	2	366.381	1.375	40	5		FDBBLN
O=C(NN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1cccc([N+](=O)[O-])c1	ZINC000408688966	570647782	/nfs/dbraw/zinc/64/77/82/570647782.db2.gz	XHLZFESFNZVXNQ-UHFFFAOYSA-N	0	2	356.250	1.444	40	5		FDBBLN
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O	ZINC000409102890	570581060	/nfs/dbraw/zinc/58/10/60/570581060.db2.gz	UNFAERXVHACJQV-KEXZDQNZSA-N	0	2	352.324	1.898	40	5		FDBBLN
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O	ZINC000409106873	570726561	/nfs/dbraw/zinc/72/65/61/570726561.db2.gz	PSCINJNYLAXLPY-FSEMZKDTSA-N	0	2	352.324	1.898	40	5		FDBBLN
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O	ZINC000409106875	570581633	/nfs/dbraw/zinc/58/16/33/570581633.db2.gz	PSCINJNYLAXLPY-VSUWBIFXSA-N	0	2	352.324	1.898	40	5		FDBBLN
CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12	ZINC000408563510	570568256	/nfs/dbraw/zinc/56/82/56/570568256.db2.gz	AQKQWCAHEKQSQO-LLSQANQASA-N	0	2	367.361	1.937	40	5		FDBBLN
CNC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000223651713	537531203	/nfs/dbraw/zinc/53/12/03/537531203.db2.gz	VQWVJABHUYFXNG-UHFFFAOYSA-N	0	2	365.367	1.764	40	5		FDBBLN
COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Cl)c1OC	ZINC000006441183	518372502	/nfs/dbraw/zinc/37/25/02/518372502.db2.gz	XJTNAOAMJGLPFX-ONEGZZNKSA-N	0	2	353.718	1.812	40	5		FDBBLN
Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000225878313	537564458	/nfs/dbraw/zinc/56/44/58/537564458.db2.gz	GDEPUERZGRPEGD-UHFFFAOYSA-N	0	2	356.385	1.984	40	5		FDBBLN
CCOc1c(O)ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1[N+](=O)[O-]	ZINC000033662193	519588835	/nfs/dbraw/zinc/58/88/35/519588835.db2.gz	BSFZNOGUCRIVKA-HWKANZROSA-N	0	2	364.270	1.567	40	5		FDBBLN
CN1C[C@H](c2ccc3c(c2)OCO3)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12	ZINC000408563508	570568332	/nfs/dbraw/zinc/56/83/32/570568332.db2.gz	AQKQWCAHEKQSQO-JLBUNGTFSA-N	0	2	367.361	1.937	40	5		FDBBLN
O=C(Oc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1)c1ccco1	ZINC000006226115	518365030	/nfs/dbraw/zinc/36/50/30/518365030.db2.gz	BJHSGWPRANCGBP-VMPITWQZSA-N	0	2	369.289	1.954	40	5		FDBBLN
CCOC(=O)CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2O)C1=O	ZINC000006386045	518370979	/nfs/dbraw/zinc/37/09/79/518370979.db2.gz	KXPNSIBWJCTPMT-IZZDOVSWSA-N	0	2	352.324	1.900	40	5		FDBBLN
COC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	ZINC000036623609	519625420	/nfs/dbraw/zinc/62/54/20/519625420.db2.gz	CDNAPOVFWPLTHT-NSHDSACASA-N	0	2	353.356	1.275	40	5		FDBBLN
Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(NCC(C)([N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-]	ZINC000408718344	570672511	/nfs/dbraw/zinc/67/25/11/570672511.db2.gz	LMTAKOLMKVPTLA-UHFFFAOYSA-N	0	2	374.222	1.401	40	5		FDBBLN