smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCC[NH+]3CCOCC3)c2=N)cc1	ZINC000002242446	551799372	/nfs/dbraw/zinc/79/93/72/551799372.db2.gz	GKQOJHRYHPPXOB-UHFFFAOYSA-N	1	1	516.602	1.832	50	5		KDBAMO
Cc1cccn2c1nc1c(cc(C(=O)NCc3ccc4c(c3)OCO4)c(=N)n1CCC[NH+]1CCOCC1)c2=O	ZINC000002414845	552114561	/nfs/dbraw/zinc/11/45/61/552114561.db2.gz	NNTZYMAJQMRNJV-UHFFFAOYSA-N	1	1	530.585	1.818	50	5		KDBAMO
COc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCC[NH+]3CCOCC3)c2=N)cc1	ZINC000002420999	552115564	/nfs/dbraw/zinc/11/55/64/552115564.db2.gz	JMFQLIZALFHDPN-UHFFFAOYSA-N	1	1	502.575	1.790	50	5		KDBAMO
N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1CCC[NH+]1CCOCC1	ZINC000002424345	552116486	/nfs/dbraw/zinc/11/64/86/552116486.db2.gz	WAMRKZIFRYTXME-UHFFFAOYSA-N	1	1	516.558	1.510	50	5		KDBAMO
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CC[NH+](C)CC4)c3)CC2)cc1	ZINC000009554008	553278783	/nfs/dbraw/zinc/27/87/83/553278783.db2.gz	OHOFJYIWKPVGLR-UHFFFAOYSA-N	1	1	502.597	1.816	50	5		KDBAMO
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O	ZINC000020533648	553670892	/nfs/dbraw/zinc/67/08/92/553670892.db2.gz	WRQBKAJTNJYHIA-OAQYLSRUSA-N	1	1	507.503	1.607	50	5		KDBAMO
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O	ZINC000020533648	553670890	/nfs/dbraw/zinc/67/08/90/553670890.db2.gz	WRQBKAJTNJYHIA-OAQYLSRUSA-N	1	1	507.503	1.607	50	5		KDBAMO
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O	ZINC000036322229	554219942	/nfs/dbraw/zinc/21/99/42/554219942.db2.gz	WRQBKAJTNJYHIA-NRFANRHFSA-N	1	1	507.503	1.607	50	5		KDBAMO
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O	ZINC000036322229	554219938	/nfs/dbraw/zinc/21/99/38/554219938.db2.gz	WRQBKAJTNJYHIA-NRFANRHFSA-N	1	1	507.503	1.607	50	5		KDBAMO
CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1	ZINC000097956941	553843343	/nfs/dbraw/zinc/84/33/43/553843343.db2.gz	NJTAKDZWBCGCFL-WNCULLNHSA-N	1	1	537.573	1.986	50	5		KDBAMO
COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCC[NH+]3CCOCC3)c2=N)cc1OC	ZINC000100558793	554417227	/nfs/dbraw/zinc/41/72/27/554417227.db2.gz	TXPARDHZEOAETJ-UHFFFAOYSA-N	1	1	546.628	1.841	50	5		KDBAMO
CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1	ZINC000102786069	555067819	/nfs/dbraw/zinc/06/78/19/555067819.db2.gz	NJTAKDZWBCGCFL-HOFKKMOUSA-N	1	1	537.573	1.986	50	5		KDBAMO
Cc1ccccc1N1CC[NH+](Cc2cc(=O)[nH]c(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)n2)CC1	ZINC000103322873	555358698	/nfs/dbraw/zinc/35/86/98/555358698.db2.gz	UARHJQOMJGNQTO-UHFFFAOYSA-N	1	1	553.645	1.820	50	5		KDBAMO
COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[N@@H+](C)C[C@H]43)C2=O)cc1OC	ZINC000229893692	572165954	/nfs/dbraw/zinc/16/59/54/572165954.db2.gz	PPILOSHPZOWMKC-NVQXNPDNSA-N	1	1	523.546	1.596	50	5		KDBAMO