smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=O)[n-]c3=O)cc2)nc(C)n1	ZINC000018068589	558830351	/nfs/dbraw/zinc/83/03/51/558830351.db2.gz	JEUWXUVCLNYZIZ-GHVJWSGMSA-N	-2	3	416.423	1.268	40	10		HDCBHL
Cc1nnc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=O)[n-]c3=O)cc2)s1	ZINC000018159071	558832473	/nfs/dbraw/zinc/83/24/73/558832473.db2.gz	XIQMBQJBWQQINB-VHEBQXMUSA-N	-2	3	408.425	1.022	40	10		HDCBHL
CC(NN1CCN(C)CC1)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)[O-]	ZINC000009482206	557843808	/nfs/dbraw/zinc/84/38/08/557843808.db2.gz	NKLYLVXPDSEESA-ATVHPVEESA-N	-2	3	414.491	1.500	40	10		HDCBHL
Cc1cc(=O)[n-]c(Sc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2[N+](=O)[O-])n1	ZINC000409097770	560676034	/nfs/dbraw/zinc/67/60/34/560676034.db2.gz	OATIRKNUSPPNQK-UHFFFAOYSA-N	-2	3	417.428	1.464	40	10		HDCBHL
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc4c(c3)C(=O)[N-]C4=O)C2=O)cc1	ZINC000408530552	557298867	/nfs/dbraw/zinc/29/88/67/557298867.db2.gz	METMGQBUPWJDIF-DHDCSXOGSA-N	-2	3	406.354	1.158	40	10		HDCBHL
CCc1c(O)c2c(c([O-])c1C(C)=O)C(=O)c1c(cc(O)c(C(=O)[O-])c1C(=O)[O-])C2=O	ZINC000003954476	557503639	/nfs/dbraw/zinc/50/36/39/557503639.db2.gz	RHAXKFFKGZJUOE-UHFFFAOYSA-N	-3	3	414.322	1.740	40	10	in-vitro	HDCBHL
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc4c(c3)C(=O)[N-]C4=O)C2=O)c(C)c1	ZINC000408526415	557287767	/nfs/dbraw/zinc/28/77/67/557287767.db2.gz	BGRLWJBPUWJXON-OQLLNIDSSA-N	-2	3	404.382	1.766	40	10		HDCBHL
Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=C2C(=O)[N-]C(=O)NC2=O)n1	ZINC000409095782	560675728	/nfs/dbraw/zinc/67/57/28/560675728.db2.gz	JDJVJOFPEICONU-UHFFFAOYSA-N	-2	3	401.360	1.299	40	10		HDCBHL
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)c([O-])c(Br)c1	ZINC000059426354	558936390	/nfs/dbraw/zinc/93/63/90/558936390.db2.gz	IWEMRLDXULCSJJ-UHFFFAOYSA-N	-2	3	406.055	1.832	40	10		HDCBHL
Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=C2C(=O)[N-]C(=S)NC2=O)n1	ZINC000409090517	560675313	/nfs/dbraw/zinc/67/53/13/560675313.db2.gz	QZGISZVWKFPHRM-UHFFFAOYSA-N	-2	3	417.428	1.464	40	10		HDCBHL
C[C@H](NC(=O)CCc1c([O-])[nH]c(=O)[n-]c1=O)c1ccc(N2CCC(C)CC2)cc1	ZINC000100781845	559140832	/nfs/dbraw/zinc/14/08/32/559140832.db2.gz	BTWSWSGGSJKUEE-AWEZNQCLSA-N	-2	3	400.479	1.863	40	10		HDCBHL
COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(I)c1[O-]	ZINC000009263229	557833643	/nfs/dbraw/zinc/83/36/43/557833643.db2.gz	JQGLGSRWBWZWOY-CLTKARDFSA-N	-2	3	418.212	1.262	40	10		HDCBHL
C[C@@H](NC(=O)CCc1c([O-])[nH]c(=O)[n-]c1=O)c1ccc(N2CCC(C)CC2)cc1	ZINC000100781843	559140819	/nfs/dbraw/zinc/14/08/19/559140819.db2.gz	BTWSWSGGSJKUEE-CQSZACIVSA-N	-2	3	400.479	1.863	40	10		HDCBHL
CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc3c(c2)C(=O)[N-]C3=O)C1=O	ZINC000408539528	557359680	/nfs/dbraw/zinc/35/96/80/557359680.db2.gz	WYYUHRHOSQAPIR-XNTDXEJSSA-N	-2	3	404.382	1.711	40	10		HDCBHL
Cc1ccnc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=O)[n-]c3=O)cc2)n1	ZINC000104090661	559157821	/nfs/dbraw/zinc/15/78/21/559157821.db2.gz	WBCQMIOWOGTBRI-DQRAZIAOSA-N	-2	3	402.396	1.785	40	10		HDCBHL
Cc1cc(=O)[n-]c(Sc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2[N+](=O)[O-])n1	ZINC000409104442	560675582	/nfs/dbraw/zinc/67/55/82/560675582.db2.gz	ZSRYJBKNGUUZFU-UHFFFAOYSA-N	-2	3	401.360	1.299	40	10		HDCBHL
Cc1nnc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=O)[n-]c3=O)cc2)s1	ZINC000104090639	559157866	/nfs/dbraw/zinc/15/78/66/559157866.db2.gz	XIQMBQJBWQQINB-HNENSFHCSA-N	-2	3	408.425	1.846	40	10		HDCBHL
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Cl)cc(I)c1[O-]	ZINC000408928094	560655104	/nfs/dbraw/zinc/65/51/04/560655104.db2.gz	WHJLBMDXKHKFIG-UHFFFAOYSA-N	-2	3	408.604	1.565	40	10		HDCBHL