smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)C(Cc1nc2ccc(Cl)cc2[nH]c1=O)C(=O)C(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000008653657	523597286	/nfs/dbraw/zinc/59/72/86/523597286.db2.gz	JMVAKDKBTGCEPQ-NSHDSACASA-N	0	3	458.814	2.024	50	5		JEBAHN
NC(=O)C1(N2CCCCC2)CCN(c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2[N+](=O)[O-])CC1	ZINC000004030489	194370882	/nfs/dbraw/zinc/37/08/82/194370882.db2.gz	BJJOOAQDDTXNIR-RTBURBONSA-N	0	3	481.553	2.361	50	5		JEBAHN
COc1cccc([C@@H](CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])N(C)C)c1	ZINC000013112832	556315359	/nfs/dbraw/zinc/31/53/59/556315359.db2.gz	AUJQIXXCGAHMJS-JOCHJYFZSA-N	0	3	477.587	2.254	50	5		JEBAHN
CC(C)N(CCNS(=O)(=O)c1ccc(N(C)CC(=O)NC(C)(C)C)c([N+](=O)[O-])c1)C(C)C	ZINC000019309423	556339405	/nfs/dbraw/zinc/33/94/05/556339405.db2.gz	WRCFHGQBQSWDHQ-UHFFFAOYSA-N	0	3	471.624	2.343	50	5		JEBAHN
O=[N+]([O-])c1cccc(-c2noc(CCN(Cc3ccccc3)C[C@@H](O)CN3CCOCC3)n2)c1	ZINC000036147750	527383100	/nfs/dbraw/zinc/38/31/00/527383100.db2.gz	BGWPEVHLASFSGX-QFIPXVFZSA-N	0	3	467.526	2.383	50	5		JEBAHN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(CC2CCCCC2)CC1	ZINC000012527064	555995611	/nfs/dbraw/zinc/99/56/11/555995611.db2.gz	REWSEUCEWRYDFG-UHFFFAOYSA-N	0	3	452.577	2.318	50	5		JEBAHN
CCOC(=O)c1ccc(N2C(=O)C[C@H](NC3CCN(c4ncccc4[N+](=O)[O-])CC3)C2=O)cc1	ZINC000100211109	569755531	/nfs/dbraw/zinc/75/55/31/569755531.db2.gz	ZYFLNXIFMLFNDN-SFHVURJKSA-N	0	3	467.482	2.057	50	5		JEBAHN
COc1ccc([C@@H](CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])N(C)C)cc1	ZINC000012696593	195090379	/nfs/dbraw/zinc/09/03/79/195090379.db2.gz	YOHTVXLRMSQMDJ-JOCHJYFZSA-N	0	3	477.587	2.254	50	5		JEBAHN
NC(=O)C1(N2CCCCC2)CCN(c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2[N+](=O)[O-])CC1	ZINC000020739343	195214322	/nfs/dbraw/zinc/21/43/22/195214322.db2.gz	BJJOOAQDDTXNIR-OALUTQOASA-N	0	3	481.553	2.361	50	5		JEBAHN
O=[N+]([O-])c1cccc(-c2noc(CCN(Cc3ccccc3)C[C@H](O)CN3CCOCC3)n2)c1	ZINC000036147747	527382733	/nfs/dbraw/zinc/38/27/33/527382733.db2.gz	BGWPEVHLASFSGX-JOCHJYFZSA-N	0	3	467.526	2.383	50	5		JEBAHN
CCN1CCN(c2ccc(NC(=O)COC(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)cc2)CC1	ZINC000010321040	555683125	/nfs/dbraw/zinc/68/31/25/555683125.db2.gz	WRCXKRDOKSCJRM-UHFFFAOYSA-N	0	3	470.482	2.303	50	5		JEBAHN
CC(C)N(CCNS(=O)(=O)c1ccc(NCCNc2cnccn2)c([N+](=O)[O-])c1)C(C)C	ZINC000023172064	556026503	/nfs/dbraw/zinc/02/65/03/556026503.db2.gz	SHYYGVWFIVNTSG-UHFFFAOYSA-N	0	3	465.580	2.306	50	5		JEBAHN
O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NC1CCN(Cc2ccccc2)CC1	ZINC000013574375	555513155	/nfs/dbraw/zinc/51/31/55/555513155.db2.gz	CFIAQBPIOTUCGK-UHFFFAOYSA-N	0	3	452.471	2.262	50	5		JEBAHN
O=C(CNCCCN1CCCC1=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2	ZINC000020851640	195231477	/nfs/dbraw/zinc/23/14/77/195231477.db2.gz	DTIWXGNJPLFHIN-UHFFFAOYSA-N	0	3	497.508	2.159	50	5		JEBAHN
CCOC(=O)c1ccc(N2C(=O)C[C@@H](NC3CCN(c4ncccc4[N+](=O)[O-])CC3)C2=O)cc1	ZINC000018217972	556312425	/nfs/dbraw/zinc/31/24/25/556312425.db2.gz	ZYFLNXIFMLFNDN-GOSISDBHSA-N	0	3	467.482	2.057	50	5		JEBAHN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OC[C@H](O)CNCc1ccc(F)cc1	ZINC000009950639	195033247	/nfs/dbraw/zinc/03/32/47/195033247.db2.gz	ULAPRYMKAOMRKS-QGZVFWFLSA-N	0	3	453.492	2.048	50	5		JEBAHN
COc1ccc([C@H](CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])N(C)C)cc1	ZINC000012696598	195090354	/nfs/dbraw/zinc/09/03/54/195090354.db2.gz	YOHTVXLRMSQMDJ-QFIPXVFZSA-N	0	3	477.587	2.254	50	5		JEBAHN
COC(=O)C(Cc1nc2ccc(Cl)cc2[nH]c1=O)C(=O)C(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000008653658	523911320	/nfs/dbraw/zinc/91/13/20/523911320.db2.gz	JMVAKDKBTGCEPQ-LLVKDONJSA-N	0	3	458.814	2.024	50	5		JEBAHN
COc1cccc([C@H](CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])N(C)C)c1	ZINC000013112833	556315303	/nfs/dbraw/zinc/31/53/03/556315303.db2.gz	AUJQIXXCGAHMJS-QFIPXVFZSA-N	0	3	477.587	2.254	50	5		JEBAHN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OC[C@@H](O)CNCc1ccc(F)cc1	ZINC000009950634	555564907	/nfs/dbraw/zinc/56/49/07/555564907.db2.gz	ULAPRYMKAOMRKS-KRWDZBQOSA-N	0	3	453.492	2.048	50	5		JEBAHN
NC(=O)C1(N2CCCCC2)CCN(c2ccc(N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)cc2[N+](=O)[O-])CC1	ZINC000100091206	569752758	/nfs/dbraw/zinc/75/27/58/569752758.db2.gz	BJJOOAQDDTXNIR-KDURUIRLSA-N	0	3	481.553	2.361	50	5		JEBAHN
O=[N+]([O-])c1c2nonc2c(NCCCN2CCN(Cc3ccccc3)CC2)cc1NCCO	ZINC000020108077	555642499	/nfs/dbraw/zinc/64/24/99/555642499.db2.gz	VXVABKFZYAAQPU-UHFFFAOYSA-N	0	3	455.519	2.155	50	5		JEBAHN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=N)NCCCN1CCN(c2ccc(F)cc2)CC1	ZINC000020857149	195231925	/nfs/dbraw/zinc/23/19/25/195231925.db2.gz	MCJJCILHIDCSKZ-UHFFFAOYSA-N	0	3	478.550	2.057	50	5		JEBAHN
Cn1c(CCN2CCN(C)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21	ZINC000009013774	554865193	/nfs/dbraw/zinc/86/51/93/554865193.db2.gz	WZTYNSZXGFOPLK-UHFFFAOYSA-N	0	3	452.515	2.289	50	5		JEBAHN
O=C(Cc1ccccc1[N+](=O)[O-])N1CCc2n[nH]c(C(=O)N3CCN(Cc4ccccc4)CC3)c2C1	ZINC000034797198	569660942	/nfs/dbraw/zinc/66/09/42/569660942.db2.gz	SKJVHPLYPLMJMT-UHFFFAOYSA-N	0	3	488.548	2.403	50	5		JEBAHN