smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1c(Br)cc(Br)cc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1	ZINC000016688070	556151799	/nfs/dbraw/zinc/15/17/99/556151799.db2.gz	YNQCBTNGDACODQ-UHFFFAOYSA-N	1	0	473.165	4.720	40	5		JJBBRO
CC1CC[NH+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCOCC3)cc2)CC1	ZINC000225564234	570005964	/nfs/dbraw/zinc/00/59/64/570005964.db2.gz	UCSGORPNLSLVJM-UHFFFAOYSA-N	1	0	481.593	4.783	40	5		JJBBRO
C[C@@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCOCC3)cc2)C1	ZINC000225564271	570005989	/nfs/dbraw/zinc/00/59/89/570005989.db2.gz	GAYCKQYOTRZJIK-OAQYLSRUSA-N	1	0	481.593	4.783	40	5		JJBBRO
CC[C@@H]1C[N@+]2([O-])CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc21	ZINC000252506416	291542727	/nfs/dbraw/zinc/54/27/27/291542727.db2.gz	SSQAXSNCMRBPGJ-IWTSONCMSA-N	1	0	496.648	4.956	40	5	biogenic,in-vitro	JJBBRO
O=C(Nc1ccc(Nc2cc[nH+]cc2)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]	ZINC000001559442	194127693	/nfs/dbraw/zinc/12/76/93/194127693.db2.gz	VGAGLMHHQYXUTP-UHFFFAOYSA-N	1	0	479.452	4.786	40	5		JJBBRO
COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1cccnc1	ZINC000022107281	555874298	/nfs/dbraw/zinc/87/42/98/555874298.db2.gz	MUCSCNJPXVJPQE-UHFFFAOYSA-N	1	0	487.354	4.542	40	5		JJBBRO
COc1c(Br)cc(Br)cc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1Cl	ZINC000016194484	556128653	/nfs/dbraw/zinc/12/86/53/556128653.db2.gz	GDDHEWSZLIHBGN-UHFFFAOYSA-N	1	0	493.583	4.984	40	5		JJBBRO
Cc1noc(-c2ccc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c([N+](=O)[O-])c2)n1	ZINC000072242788	569701081	/nfs/dbraw/zinc/70/10/81/569701081.db2.gz	QQAOHNXSGCFWGE-UHFFFAOYSA-N	1	0	455.518	4.865	40	5		JJBBRO
O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000020154395	555674223	/nfs/dbraw/zinc/67/42/23/555674223.db2.gz	YFKTUVLELBVJNF-RMKNXTFCSA-N	1	0	486.450	4.935	40	5		JJBBRO
C[C@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1	ZINC000225564393	570005942	/nfs/dbraw/zinc/00/59/42/570005942.db2.gz	PDGCKZNEVDGUQK-NRFANRHFSA-N	1	0	481.593	4.925	40	5		JJBBRO
C[C@@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1	ZINC000225563780	570005960	/nfs/dbraw/zinc/00/59/60/570005960.db2.gz	QDFRTVQKEYEGLE-HXUWFJFHSA-N	1	0	467.566	4.535	40	5		JJBBRO
C[C@@H]1CCCC[N@@H+]1CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1	ZINC000225564356	570005977	/nfs/dbraw/zinc/00/59/77/570005977.db2.gz	PDGCKZNEVDGUQK-OAQYLSRUSA-N	1	0	481.593	4.925	40	5		JJBBRO
COc1ccc(OC[C@@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCCCC2)c(C(C)(C)C)c1	ZINC000226071462	570035866	/nfs/dbraw/zinc/03/58/66/570035866.db2.gz	RXBWYFHMLPDSEM-QFIPXVFZSA-N	1	0	457.591	4.842	40	5		JJBBRO
COCC[NH+](CCOC)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C[C@H]1C(C)C	ZINC000035442690	560079751	/nfs/dbraw/zinc/07/97/51/560079751.db2.gz	CQHYKILOLYQRAA-FIXSFTCYSA-N	1	0	486.613	4.637	40	5	biogenic,in-vitro	JJBBRO
O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000059559256	569606934	/nfs/dbraw/zinc/60/69/34/569606934.db2.gz	BOJLXQFFTRFPPT-UHFFFAOYSA-N	1	0	485.588	4.770	40	5		JJBBRO
C[C@H]1CCC[N@H+](CCCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCOCC3)cc2)C1	ZINC000225564300	570005972	/nfs/dbraw/zinc/00/59/72/570005972.db2.gz	GAYCKQYOTRZJIK-NRFANRHFSA-N	1	0	481.593	4.783	40	5		JJBBRO
O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000020154379	555674058	/nfs/dbraw/zinc/67/40/58/555674058.db2.gz	SZQGEZWBYWKAFK-JXMROGBWSA-N	1	0	452.898	4.570	40	5		JJBBRO
O=C(Nc1ccc(OCC[NH+]2CCCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCOCC1	ZINC000225563962	570005996	/nfs/dbraw/zinc/00/59/96/570005996.db2.gz	LQNFSBWTSMDMQE-UHFFFAOYSA-N	1	0	467.566	4.537	40	5		JJBBRO
O=C(O[C@@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1	ZINC000030691722	526434820	/nfs/dbraw/zinc/43/48/20/526434820.db2.gz	ASMXXROZKSBQIH-QHMKHHNBSA-N	1	0	484.663	4.667	40	5	world	JJBBRO
CC1=C[C@@H](C[NH+]2CCC(CO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000030883339	556387043	/nfs/dbraw/zinc/38/70/43/556387043.db2.gz	SKJXKWRUAOOKHW-FIXSFTCYSA-N	1	0	468.598	4.746	40	5	biogenic,in-vitro	JJBBRO
C[C@@H]1C[C@@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCOCC3)cc2)C1	ZINC000225563860	570005971	/nfs/dbraw/zinc/00/59/71/570005971.db2.gz	XKNBKOCBKDWZNH-NHCUHLMSSA-N	1	0	481.593	4.638	40	5		JJBBRO
COc1ccc(OC[C@H](O)C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CCCCC2)c(C(C)(C)C)c1	ZINC000226071476	570035757	/nfs/dbraw/zinc/03/57/57/570035757.db2.gz	RXBWYFHMLPDSEM-JOCHJYFZSA-N	1	0	457.591	4.842	40	5		JJBBRO
Cc1ccc(-c2ccc(/C=C/C(=O)Nc3ccc(N4CC[NH2+]CC4)c([N+](=O)[O-])c3)o2)cc1Cl	ZINC000020154385	555674109	/nfs/dbraw/zinc/67/41/09/555674109.db2.gz	YGZINHWUYKAVNM-RMKNXTFCSA-N	1	0	466.925	4.878	40	5		JJBBRO
CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OC	ZINC000016688299	556152026	/nfs/dbraw/zinc/15/20/26/556152026.db2.gz	VDFMKMYEVSIKBX-UHFFFAOYSA-N	1	0	458.740	4.620	40	5		JJBBRO
CC[C@@H]1C[N@+]2([O-])CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21	ZINC000252506415	291542734	/nfs/dbraw/zinc/54/27/34/291542734.db2.gz	SSQAXSNCMRBPGJ-HFSOOCLMSA-N	1	0	496.648	4.956	40	5	biogenic,in-vitro	JJBBRO
CC[C@@H]1C[N@+]2([O-])CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21	ZINC000252506417	560041013	/nfs/dbraw/zinc/04/10/13/560041013.db2.gz	SSQAXSNCMRBPGJ-LXQWYYQBSA-N	1	0	496.648	4.956	40	5	biogenic,in-vitro	JJBBRO
CC[C@@H]1C[N+]2([O-])CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21	ZINC000072320127	560077918	/nfs/dbraw/zinc/07/79/18/560077918.db2.gz	SSQAXSNCMRBPGJ-GKXZXEFYSA-N	1	0	496.648	4.956	40	5	biogenic,in-vitro	JJBBRO
O=C(Nc1ccc(OCCC[NH+]2CCCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCOCC1	ZINC000225564429	570006000	/nfs/dbraw/zinc/00/60/00/570006000.db2.gz	KWCCSHKFUNCTDV-UHFFFAOYSA-N	1	0	481.593	4.927	40	5		JJBBRO
CC[C@@H]1C[N@+]2([O-])CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc21	ZINC000252506414	560040999	/nfs/dbraw/zinc/04/09/99/560040999.db2.gz	SSQAXSNCMRBPGJ-DETLYOQDSA-N	1	0	496.648	4.956	40	5	biogenic,in-vitro	JJBBRO
C[C@H]1C[C@H](C)C[NH+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCOCC3)cc2)C1	ZINC000225563934	570005929	/nfs/dbraw/zinc/00/59/29/570005929.db2.gz	XKNBKOCBKDWZNH-SFTDATJTSA-N	1	0	481.593	4.638	40	5		JJBBRO
C[C@@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	ZINC000008792379	554685836	/nfs/dbraw/zinc/68/58/36/554685836.db2.gz	UBYYFXMOIJUGEB-QGZVFWFLSA-N	1	0	496.611	4.785	40	5	biogenic	JJBBRO
O=C(/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000020154383	527604081	/nfs/dbraw/zinc/60/40/81/527604081.db2.gz	YJIDHPXYOYDPCC-XBXARRHUSA-N	1	0	470.888	4.709	40	5		JJBBRO
O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000020154391	527604421	/nfs/dbraw/zinc/60/44/21/527604421.db2.gz	BJCOVVYZBGDXPA-JXMROGBWSA-N	1	0	452.898	4.570	40	5		JJBBRO
C[C@@H]1C[C@H](C)C[N@@H+](CCOc2ccc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCOCC3)cc2)C1	ZINC000225563893	570005953	/nfs/dbraw/zinc/00/59/53/570005953.db2.gz	XKNBKOCBKDWZNH-OYRHEFFESA-N	1	0	481.593	4.638	40	5		JJBBRO
O=C(Nc1ccc(OCCC[NH+]2CCCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCOCC1	ZINC000225564147	570005987	/nfs/dbraw/zinc/00/59/87/570005987.db2.gz	VMXYVLVTTHIMCR-UHFFFAOYSA-N	1	0	467.566	4.537	40	5		JJBBRO
CCOc1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]	ZINC000059108649	195389133	/nfs/dbraw/zinc/38/91/33/195389133.db2.gz	KQFISUBZMZPJPQ-UHFFFAOYSA-N	1	0	460.534	4.568	40	5		JJBBRO
O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1sc2cc(Cl)ccc2c1Cl	ZINC000020154205	555673363	/nfs/dbraw/zinc/67/33/63/555673363.db2.gz	RJXKNRZBEMCPJA-UHFFFAOYSA-N	1	0	451.335	4.778	40	5		JJBBRO
CCOc1c(Br)cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC	ZINC000016688091	556151858	/nfs/dbraw/zinc/15/18/58/556151858.db2.gz	FPUMOWVOIOANFC-UHFFFAOYSA-N	1	0	458.740	4.620	40	5		JJBBRO
CC[C@H]1C[N+]2([O-])CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc21	ZINC000072320128	560077892	/nfs/dbraw/zinc/07/78/92/560077892.db2.gz	SSQAXSNCMRBPGJ-ZVPMWPAWSA-N	1	0	496.648	4.956	40	5	biogenic,in-vitro	JJBBRO
C[C@@H]([NH2+][C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc21	ZINC000035645551	563120270	/nfs/dbraw/zinc/12/02/70/563120270.db2.gz	AKVYQGWHLOLELE-UOKFIYJESA-N	1	0	453.564	4.688	40	5	in-vitro	JJBBRO
C[C@H]1CCCC[N@@H+]1CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1	ZINC000225563816	570005951	/nfs/dbraw/zinc/00/59/51/570005951.db2.gz	QDFRTVQKEYEGLE-FQEVSTJZSA-N	1	0	467.566	4.535	40	5		JJBBRO
O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000020154381	555674172	/nfs/dbraw/zinc/67/41/72/555674172.db2.gz	IZNZOBOODPVBDO-JXMROGBWSA-N	1	0	497.349	4.679	40	5		JJBBRO
C[C@H](Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	ZINC000008792378	554685839	/nfs/dbraw/zinc/68/58/39/554685839.db2.gz	UBYYFXMOIJUGEB-KRWDZBQOSA-N	1	0	496.611	4.785	40	5	biogenic	JJBBRO