smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)[C@H]21	ZINC000248330323	556679829	/nfs/dbraw/zinc/67/98/29/556679829.db2.gz	FMOAYPUEMATPHK-MMACOIQUSA-N	0	0	448.431	3.336	10	5		IGBERN
COc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002478522	132254874	/nfs/dbraw/zinc/25/48/74/132254874.db2.gz	ASKYIHVGXOJBHQ-UHFFFAOYSA-N	0	0	446.462	3.168	10	5		IGBERN
COc1cc(NC(=O)c2ccc(I)cc2)c([N+](=O)[O-])cc1OC	ZINC000020228068	557237283	/nfs/dbraw/zinc/23/72/83/557237283.db2.gz	HMNXUTLKKNYXRO-UHFFFAOYSA-N	0	0	428.182	3.469	10	5		IGBERN
COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1	ZINC000008907783	569292173	/nfs/dbraw/zinc/29/21/73/569292173.db2.gz	GLCYRDXSNYNFEG-ILWKUFEGSA-N	0	0	433.420	3.167	10	5		IGBERN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@+]([O-])(Cc2ccc(F)cc2)CCO1	ZINC000253382520	717165623	/nfs/dbraw/zinc/16/56/23/717165623.db2.gz	IMJYXYWPAQJNFA-AKJBCIBTSA-N	0	0	437.899	3.103	10	5		IGBERN
COc1ccc([C@]2(C)OC(COc3ccc(C)cc3[N+](=O)[O-])=NN2C(C)=O)cc1OC	ZINC000021090966	525446026	/nfs/dbraw/zinc/44/60/26/525446026.db2.gz	OZBUDNFCFDENOI-NRFANRHFSA-N	0	0	429.429	3.364	10	5		IGBERN
CCCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccco1	ZINC000013029548	562984242	/nfs/dbraw/zinc/98/42/42/562984242.db2.gz	LAPVHTKJGUOWBK-YYADALCUSA-N	0	0	448.479	3.350	10	5		IGBERN
Cc1nnn(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1	ZINC000084758566	563179670	/nfs/dbraw/zinc/17/96/70/563179670.db2.gz	QCALZDZQKXORIQ-UHFFFAOYSA-N	0	0	426.864	3.100	10	5		IGBERN
Cc1nc2n(c(=O)c1CC[N+]1([O-])CCC(c3noc4cc(F)ccc43)CC1)CCC[C@@H]2O	ZINC000044136598	556666190	/nfs/dbraw/zinc/66/61/90/556666190.db2.gz	SOGHBNZGNKDZHD-GXQBODHFSA-N	0	0	442.491	3.094	10	5	in-vitro	IGBERN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@+]([O-])(Cc2ccc(F)cc2)CCO1	ZINC000253382521	717165540	/nfs/dbraw/zinc/16/55/40/717165540.db2.gz	IMJYXYWPAQJNFA-DXPJPUQTSA-N	0	0	437.899	3.103	10	5		IGBERN
O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CC1)N(Cc1ccco1)C[C@H]1CCCO1	ZINC000035766993	526692646	/nfs/dbraw/zinc/69/26/46/526692646.db2.gz	ZKSQOGZWPKAUBM-HXUWFJFHSA-N	0	0	427.457	3.000	10	5		IGBERN
Cc1nc2n(c(=O)c1CC[N+]1([O-])CCC(c3noc4cc(F)ccc43)CC1)CCC[C@H]2O	ZINC000044136595	556666051	/nfs/dbraw/zinc/66/60/51/556666051.db2.gz	SOGHBNZGNKDZHD-KAOQCPTQSA-N	0	0	442.491	3.094	10	5	in-vitro	IGBERN
COCCN(Cc1ccc(C)o1)C(=O)CN(C(=O)c1ccc(C)c([N+](=O)[O-])c1)C(C)C	ZINC000033370024	557199819	/nfs/dbraw/zinc/19/98/19/557199819.db2.gz	AJUZXZQUSUQVRD-UHFFFAOYSA-N	0	0	431.489	3.330	10	5		IGBERN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N+]([O-])(Cc2ccc(F)cc2)CCO1	ZINC000065747890	556838039	/nfs/dbraw/zinc/83/80/39/556838039.db2.gz	IMJYXYWPAQJNFA-DIERRCTGSA-N	0	0	437.899	3.103	10	5	in-vitro	IGBERN
COc1ccc(-n2nc(C(=O)N3CCOCC3)c(C)c2Oc2ccccc2[N+](=O)[O-])cc1	ZINC000036008958	523342447	/nfs/dbraw/zinc/34/24/47/523342447.db2.gz	CVUKSYFCBGXTRX-UHFFFAOYSA-N	0	0	438.440	3.362	10	5		IGBERN
Cc1ccc(N(C)c2ccnc(Nc3ccc(C)c(S(N)(=O)=O)c3)n2)cc1[N+](=O)[O-]	ZINC000091364339	524890990	/nfs/dbraw/zinc/89/09/90/524890990.db2.gz	BPIZVZHYMHCYIG-UHFFFAOYSA-N	0	0	428.474	3.161	10	5		IGBERN
C[C@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)[C@@H]21	ZINC000103613351	557440018	/nfs/dbraw/zinc/44/00/18/557440018.db2.gz	FMOAYPUEMATPHK-UQIDSAAFSA-N	0	0	448.431	3.336	10	5		IGBERN
COc1cc(NC(=O)c2cccc(I)c2)c([N+](=O)[O-])cc1OC	ZINC000010962599	569301771	/nfs/dbraw/zinc/30/17/71/569301771.db2.gz	MJRKFUXSVLLWBE-UHFFFAOYSA-N	0	0	428.182	3.469	10	5		IGBERN
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCC(=O)[O-])cc1OC	ZINC000248157222	717164255	/nfs/dbraw/zinc/16/42/55/717164255.db2.gz	VZAJSNWFIOPTKS-DFBJGRDBSA-O	0	0	430.521	3.482	10	5		IGBERN
COc1ccc([C@@H]2Sc3ccccc3N(CC[N+](C)(C)[O-])C(=O)[C@@H]2OC(C)=O)cc1	ZINC000065740451	717132712	/nfs/dbraw/zinc/13/27/12/717132712.db2.gz	CJNKAQOSTBYXJM-RTWAWAEBSA-N	0	0	430.526	3.381	10	5		IGBERN
C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)[C@@H]21	ZINC000020569285	526209685	/nfs/dbraw/zinc/20/96/85/526209685.db2.gz	FMOAYPUEMATPHK-XWRIVVANSA-N	0	0	448.431	3.336	10	5		IGBERN
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(I)cc2)c2nonc21	ZINC000020478658	527340233	/nfs/dbraw/zinc/34/02/33/527340233.db2.gz	CMSOFSJIPINYMD-UHFFFAOYSA-N	0	0	427.114	3.387	10	5		IGBERN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@+]([O-])(Cc2ccc(F)cc2)CCO1	ZINC000253382523	717165584	/nfs/dbraw/zinc/16/55/84/717165584.db2.gz	IMJYXYWPAQJNFA-YHAMSUFESA-N	0	0	437.899	3.103	10	5		IGBERN
O=C(Nc1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(I)cc1	ZINC000020457493	527132628	/nfs/dbraw/zinc/13/26/28/527132628.db2.gz	PVAFAIGZUOJFDK-UHFFFAOYSA-N	0	0	426.166	3.223	10	5		IGBERN
O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CC1)N(Cc1ccco1)C[C@@H]1CCCO1	ZINC000035766992	526692579	/nfs/dbraw/zinc/69/25/79/526692579.db2.gz	ZKSQOGZWPKAUBM-FQEVSTJZSA-N	0	0	427.457	3.000	10	5		IGBERN
O=C(NCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000012403391	527675425	/nfs/dbraw/zinc/67/54/25/527675425.db2.gz	IYCBFFNRHJQPSS-UHFFFAOYSA-N	0	0	441.227	3.360	10	5		IGBERN
COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1	ZINC000008907782	569292214	/nfs/dbraw/zinc/29/22/14/569292214.db2.gz	GLCYRDXSNYNFEG-YKLJGAPNSA-N	0	0	433.420	3.167	10	5		IGBERN
Cc1nc2n(c(=O)c1CC[N@@+]1([O-])CC[C@H](c3noc4cc(F)ccc43)CC1)CCCC2	ZINC000575330142	717183913	/nfs/dbraw/zinc/18/39/13/717183913.db2.gz	ZTLRVZNTAGSJIA-JIBAXXMISA-N	0	0	427.500	3.494	10	5		IGBERN
C[C@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)[C@@H]21	ZINC000020569287	526210262	/nfs/dbraw/zinc/21/02/62/526210262.db2.gz	FMOAYPUEMATPHK-ONTRVFCTSA-N	0	0	448.431	3.336	10	5		IGBERN
C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)[C@@H]21	ZINC000103613347	557440086	/nfs/dbraw/zinc/44/00/86/557440086.db2.gz	FMOAYPUEMATPHK-YFZFPPMRSA-N	0	0	448.431	3.336	10	5		IGBERN
C[C@@]12O[C@@H](C[C@@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O	ZINC000011617019	562978855	/nfs/dbraw/zinc/97/88/55/562978855.db2.gz	UIARLYUEJFELEN-FMLDBKJISA-N	0	0	439.471	3.474	10	5		IGBERN
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)[O-])cc1OC	ZINC000301055121	717181779	/nfs/dbraw/zinc/18/17/79/717181779.db2.gz	VZAJSNWFIOPTKS-UQBPGWFLSA-O	0	0	430.521	3.482	10	5		IGBERN
COc1ccc([C@@]2(C)OC(COc3ccc(C)cc3[N+](=O)[O-])=NN2C(C)=O)cc1OC	ZINC000021090961	525285496	/nfs/dbraw/zinc/28/54/96/525285496.db2.gz	OZBUDNFCFDENOI-OAQYLSRUSA-N	0	0	429.429	3.364	10	5		IGBERN
O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCN(Cc2ccccc2)CC1	ZINC000020646341	526736837	/nfs/dbraw/zinc/73/68/37/526736837.db2.gz	KSJDIVYLSPNCGU-UHFFFAOYSA-N	0	0	432.911	3.459	10	5		IGBERN
C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)[C@H]21	ZINC000248330325	556679856	/nfs/dbraw/zinc/67/98/56/556679856.db2.gz	FMOAYPUEMATPHK-RFVSGWPVSA-N	0	0	448.431	3.336	10	5		IGBERN
CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12	ZINC000009030663	569497080	/nfs/dbraw/zinc/49/70/80/569497080.db2.gz	VLDJBOWIJOTWQP-UHFFFAOYSA-N	0	0	428.422	3.415	10	5		IGBERN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@+]([O-])(Cc2ccc(F)cc2)CCO1	ZINC000253382522	717165507	/nfs/dbraw/zinc/16/55/07/717165507.db2.gz	IMJYXYWPAQJNFA-QMTYFTJSSA-N	0	0	437.899	3.103	10	5		IGBERN
CCN(CC)C(=O)CSc1nc2ccccc2n1S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000020663378	520494567	/nfs/dbraw/zinc/49/45/67/520494567.db2.gz	MDZVUIXVQTWMKI-UHFFFAOYSA-N	0	0	448.526	3.142	10	5		IGBERN
C[C@@H]1CC(=O)N(c2ccc(N3CCN(c4ccccc4Cl)CC3)c([N+](=O)[O-])c2)C1=O	ZINC000020740539	526214665	/nfs/dbraw/zinc/21/46/65/526214665.db2.gz	NBVYWEMDOSHIFO-CQSZACIVSA-N	0	0	428.876	3.474	10	5		IGBERN
CC(C)(C)OC(=O)N1CCC(Nc2ncc(I)cc2[N+](=O)[O-])CC1	ZINC000070451347	556699733	/nfs/dbraw/zinc/69/97/33/556699733.db2.gz	SMCUQDRCHZHTMJ-UHFFFAOYSA-N	0	0	448.261	3.406	10	5		IGBERN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N+]([O-])(Cc2ccc(F)cc2)CCO1	ZINC000065747893	556838138	/nfs/dbraw/zinc/83/81/38/556838138.db2.gz	IMJYXYWPAQJNFA-AJWVYOOVSA-N	0	0	437.899	3.103	10	5	in-vitro	IGBERN