smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(Cn2ccc3nc4ccn(CC[NH+](C)C)c(=O)c4cc3c2=O)cc1	ZINC000040398793	524262767	/nfs/dbraw/zinc/26/27/67/524262767.db2.gz	LOFPMHRKQKYGFV-UHFFFAOYSA-N	1	0	404.470	2.330	40	5		HEBBRO
O=C1Nc2ccccc2[C@@]12[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000103563314	560843198	/nfs/dbraw/zinc/84/31/98/560843198.db2.gz	WMOIDSVFHDUYQF-OZQHCQBDSA-N	1	0	418.409	2.026	40	5		HEBBRO
COc1ccc(C(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]	ZINC000020154273	568590418	/nfs/dbraw/zinc/59/04/18/568590418.db2.gz	YRYFVVXTBFCNRG-UHFFFAOYSA-N	1	0	401.379	2.174	40	5		HEBBRO
O=C1Nc2ccccc2[C@]12[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000016012246	569025561	/nfs/dbraw/zinc/02/55/61/569025561.db2.gz	WMOIDSVFHDUYQF-QLDGJZPUSA-N	1	0	418.409	2.026	40	5		HEBBRO
COc1ccc(Nc2cc(-c3ccccn3)nc(NCCC[NH+](C)C)n2)c([N+](=O)[O-])c1	ZINC000329013945	569423548	/nfs/dbraw/zinc/42/35/48/569423548.db2.gz	MSBVSENYRSPEPF-UHFFFAOYSA-N	1	0	423.477	2.406	40	5		HEBBRO
O=C1Nc2ccccc2[C@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000015223795	568819082	/nfs/dbraw/zinc/81/90/82/568819082.db2.gz	PTAAMSSDVVNNBX-QLDGJZPUSA-N	1	0	418.409	2.026	40	5		HEBBRO
C[NH+](C)CCCNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2ccccn2)n1	ZINC000329001576	569423318	/nfs/dbraw/zinc/42/33/18/569423318.db2.gz	KFDDUOJVMWRXAY-UHFFFAOYSA-N	1	0	407.478	2.266	40	5		HEBBRO
C[NH+](C)CCCNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2cccnc2)n1	ZINC000329070896	569425045	/nfs/dbraw/zinc/42/50/45/569425045.db2.gz	ZKTVKYZZAGKXNP-UHFFFAOYSA-N	1	0	407.478	2.266	40	5		HEBBRO
COc1ccc(Nc2cc(-c3ccccn3)nc(NCC[NH+](C)C)n2)c([N+](=O)[O-])c1	ZINC000328969944	568970551	/nfs/dbraw/zinc/97/05/51/568970551.db2.gz	DGXLNPPXFNHKCH-UHFFFAOYSA-N	1	0	409.450	2.016	40	5		HEBBRO
C[NH+](C)CCCNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(-c2ccncc2)n1	ZINC000328970887	569422841	/nfs/dbraw/zinc/42/28/41/569422841.db2.gz	DNHZQUVGIAQDQW-UHFFFAOYSA-N	1	0	407.478	2.266	40	5		HEBBRO
Cc1ccc(C(=O)Nc2cc3[nH]c(=O)[nH]c3cc2N2CC[NH+](C)CC2)cc1[N+](=O)[O-]	ZINC000408532861	557315968	/nfs/dbraw/zinc/31/59/68/557315968.db2.gz	RITCSGGZWDPMLC-UHFFFAOYSA-N	1	0	410.434	2.489	40	5		HEBBRO
COc1ccc(Nc2cc(C(F)(F)F)nc(NCCC[NH+](C)C)n2)c([N+](=O)[O-])c1	ZINC000329064495	569424958	/nfs/dbraw/zinc/42/49/58/569424958.db2.gz	XKLDGFKNBPLBDY-UHFFFAOYSA-N	1	0	414.388	2.363	40	5		HEBBRO
C[NH+](C)CCCNc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2cccnc2)n1	ZINC000329015505	569423542	/nfs/dbraw/zinc/42/35/42/569423542.db2.gz	NBWGOMOBAAIGLZ-UHFFFAOYSA-N	1	0	407.478	2.266	40	5		HEBBRO
COc1cc(OCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)ccc1[N+](=O)[O-]	ZINC000066016888	569393900	/nfs/dbraw/zinc/39/39/00/569393900.db2.gz	LMHCESLHSBFUPH-UHFFFAOYSA-N	1	0	400.435	2.373	40	5		HEBBRO
O=C1Nc2ccccc2[C@@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000103518165	560842838	/nfs/dbraw/zinc/84/28/38/560842838.db2.gz	PTAAMSSDVVNNBX-QSNWEANLSA-N	1	0	418.409	2.026	40	5		HEBBRO
CC(C)[C@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	ZINC000015975125	569025177	/nfs/dbraw/zinc/02/51/77/569025177.db2.gz	BSIKUHLEOMYPKY-FOUBCARRSA-N	1	0	420.425	2.176	40	5		HEBBRO
COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)ccc1OCC(N)=O	ZINC000008471006	571052859	/nfs/dbraw/zinc/05/28/59/571052859.db2.gz	XQFYICFXYZBAGC-UHFFFAOYSA-N	1	0	408.842	2.323	40	5		HEBBRO
O=C1Nc2ccccc2[C@@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000033875733	559275423	/nfs/dbraw/zinc/27/54/23/559275423.db2.gz	PTAAMSSDVVNNBX-OZQHCQBDSA-N	1	0	418.409	2.026	40	5		HEBBRO
COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC(N)=O	ZINC000007274894	569231416	/nfs/dbraw/zinc/23/14/16/569231416.db2.gz	RWRBXXLKDKVVEU-UHFFFAOYSA-N	1	0	408.842	2.323	40	5		HEBBRO
C[NH+](C)CCCNc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2ccncc2)n1	ZINC000328990323	569423250	/nfs/dbraw/zinc/42/32/50/569423250.db2.gz	INHLDUMYPQBMEX-UHFFFAOYSA-N	1	0	407.478	2.266	40	5		HEBBRO
COc1ccc(Nc2cc(-c3ccncc3)nc(NCCC[NH+](C)C)n2)c([N+](=O)[O-])c1	ZINC000328988209	569423262	/nfs/dbraw/zinc/42/32/62/569423262.db2.gz	IESXXOHHGKLJKP-UHFFFAOYSA-N	1	0	423.477	2.406	40	5		HEBBRO
C[NH+](C)CCCNc1nc(NCc2ccccc2[N+](=O)[O-])cc(-c2ccccn2)n1	ZINC000329016861	569423538	/nfs/dbraw/zinc/42/35/38/569423538.db2.gz	NJBAGHFKEMUPST-UHFFFAOYSA-N	1	0	407.478	2.266	40	5		HEBBRO
C[NH+](C)CCCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(C(F)(F)F)n1	ZINC000329036438	569424003	/nfs/dbraw/zinc/42/40/03/569424003.db2.gz	RISRHUCDZPZFNC-UHFFFAOYSA-N	1	0	402.352	2.494	40	5		HEBBRO
O=C1C[C@H]([NH2+]C2CCN(c3ncccc3[N+](=O)[O-])CC2)C(=O)N1c1ccc(F)cc1	ZINC000020353839	568599679	/nfs/dbraw/zinc/59/96/79/568599679.db2.gz	RSNNJCRTWRJTLH-INIZCTEOSA-N	1	0	413.409	2.019	40	5		HEBBRO
O=C1CC(=O)OC(c2ccc(N3CC[NH+](Cc4ccccc4)CC3)c([N+](=O)[O-])c2)O1	ZINC000059488732	568956407	/nfs/dbraw/zinc/95/64/07/568956407.db2.gz	SAFHHBPFMRJSNI-UHFFFAOYSA-N	1	0	411.414	2.406	40	5		HEBBRO
O=C1C[C@@H]([NH2+]C2CCN(c3ncccc3[N+](=O)[O-])CC2)C(=O)N1c1ccc(F)cc1	ZINC000100213539	559177786	/nfs/dbraw/zinc/17/77/86/559177786.db2.gz	RSNNJCRTWRJTLH-MRXNPFEDSA-N	1	0	413.409	2.019	40	5		HEBBRO
COc1cc(C(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc(OC)c1OC	ZINC000020154289	568590487	/nfs/dbraw/zinc/59/04/87/568590487.db2.gz	YIAHTFJTIUZBHW-UHFFFAOYSA-N	1	0	416.434	2.283	40	5		HEBBRO
COc1ccc(Nc2cc(-c3cccnc3)nc(NCC[NH+](C)C)n2)c([N+](=O)[O-])c1	ZINC000329016438	569423564	/nfs/dbraw/zinc/42/35/64/569423564.db2.gz	NGKUJQFAKKVGCZ-UHFFFAOYSA-N	1	0	409.450	2.016	40	5		HEBBRO
C[NH+](C)CCCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2ccncc2)n1	ZINC000328977727	569422968	/nfs/dbraw/zinc/42/29/68/569422968.db2.gz	FVCWKVKDLGKCBU-UHFFFAOYSA-N	1	0	407.478	2.266	40	5		HEBBRO
CC(C)[C@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	ZINC000016011988	569025588	/nfs/dbraw/zinc/02/55/88/569025588.db2.gz	FGMRIYXBKDSDSE-AYMMHLMVSA-N	1	0	420.425	2.176	40	5		HEBBRO
CC(C)[C@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	ZINC000009012302	569391179	/nfs/dbraw/zinc/39/11/79/569391179.db2.gz	FGMRIYXBKDSDSE-FOUBCARRSA-N	1	0	420.425	2.176	40	5		HEBBRO
C[NH+](C)CCCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2cccnc2)n1	ZINC000329016867	569423516	/nfs/dbraw/zinc/42/35/16/569423516.db2.gz	NJFDWNWRYRIPPG-UHFFFAOYSA-N	1	0	407.478	2.266	40	5		HEBBRO
O=C1Nc2ccccc2[C@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000103518163	560842808	/nfs/dbraw/zinc/84/28/08/560842808.db2.gz	PTAAMSSDVVNNBX-IDVKNYFZSA-N	1	0	418.409	2.026	40	5		HEBBRO
CC(C)CN(C[C@@H](O)[C@@H]([NH3+])Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000022048451	568764353	/nfs/dbraw/zinc/76/43/53/568764353.db2.gz	BPRSPRGTVGSTKD-VQTJNVASSA-N	1	0	421.519	2.172	40	5	in-vitro	HEBBRO
C[NH+](C)CCCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(-c2ccccn2)n1	ZINC000328998551	568971991	/nfs/dbraw/zinc/97/19/91/568971991.db2.gz	JSQDPUVSJZYWNG-UHFFFAOYSA-N	1	0	407.478	2.266	40	5		HEBBRO
COc1ccc(Nc2cc(-c3cccnc3)nc(NCCC[NH+](C)C)n2)c([N+](=O)[O-])c1	ZINC000328987693	569423302	/nfs/dbraw/zinc/42/33/02/569423302.db2.gz	IEGLDWYXGJURBO-UHFFFAOYSA-N	1	0	423.477	2.406	40	5		HEBBRO
COc1ccc(NC(=O)CN2CCC(NC(=O)c3ccco3)CC2)c([N+](=O)[O-])c1	ZINC000004909025	559199411	/nfs/dbraw/zinc/19/94/11/559199411.db2.gz	YKOWKDRYDUSSIE-UHFFFAOYSA-N	1	0	402.407	2.029	40	5		HEBBRO
C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=c2/sc3nc4ccccc4n3c2=O)CC1	ZINC000409006935	560664759	/nfs/dbraw/zinc/66/47/59/560664759.db2.gz	LLMACTXHIXDAKV-CPNJWEJPSA-N	1	0	421.482	2.117	40	5		HEBBRO
C[NH+](CCOC(=O)c1ccc([N+](=O)[O-])cc1)CCOC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000001577318	569030547	/nfs/dbraw/zinc/03/05/47/569030547.db2.gz	JJHLPONBRVNLCN-UHFFFAOYSA-N	1	0	417.374	2.449	40	5		HEBBRO
COc1ccc(Nc2cc(-c3ccncc3)nc(NCC[NH+](C)C)n2)c([N+](=O)[O-])c1	ZINC000329026978	569423823	/nfs/dbraw/zinc/42/38/23/569423823.db2.gz	PPWQHNGDRVMWSA-UHFFFAOYSA-N	1	0	409.450	2.016	40	5		HEBBRO
C[NH+](C)CCCNc1nc(Nc2ccc(F)cc2[N+](=O)[O-])cc(C(F)(F)F)n1	ZINC000329064228	569424904	/nfs/dbraw/zinc/42/49/04/569424904.db2.gz	XIADPPOOLVDPLC-UHFFFAOYSA-N	1	0	402.352	2.494	40	5		HEBBRO
O=C(C1=C2C(O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN12)c1ccccc1	ZINC000103530059	560842953	/nfs/dbraw/zinc/84/29/53/560842953.db2.gz	QRAXTPMBZOPHQS-NCXUSEDFSA-N	1	0	405.410	2.430	40	5		HEBBRO
COC(=O)[C@@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12	ZINC000103559429	560843041	/nfs/dbraw/zinc/84/30/41/560843041.db2.gz	RLECGFLZYIEZDY-OKYOBFRVSA-N	1	0	419.393	2.283	40	5		HEBBRO
O=C1Nc2ccccc2[C@]12[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000103563322	560843243	/nfs/dbraw/zinc/84/32/43/560843243.db2.gz	WMOIDSVFHDUYQF-IDVKNYFZSA-N	1	0	418.409	2.026	40	5		HEBBRO