smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OCC	ZINC000408868616	560648709	/nfs/dbraw/zinc/64/87/09/560648709.db2.gz	PCELUYDJLBYQJW-UHFFFAOYSA-N	-1	1	409.261	1.774	40	30		HDEBMM
COc1ccc(OC)c(C=NNc2nnc(SCC(=O)Nc3nncs3)[n-]2)c1	ZINC000020228850	558349902	/nfs/dbraw/zinc/34/99/02/558349902.db2.gz	ALPPXTSLLFNIRH-OMCISZLKSA-N	-1	1	420.480	1.850	40	30		HDEBMM
C=CCNC(=S)N1CCN([C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)[O-])CC1	ZINC000006855808	568968873	/nfs/dbraw/zinc/96/88/73/568968873.db2.gz	PGKZCIFJAKPCRS-OAHLLOKOSA-N	-1	1	410.927	1.800	40	30		HDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OC)c(OC)c1OC)CC(=O)N2	ZINC000004944360	560616366	/nfs/dbraw/zinc/61/63/66/560616366.db2.gz	OQCJETSWTXVXBW-NSHDSACASA-N	-1	1	401.444	1.995	40	30		HDEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OC)c1OCC(=O)OC	ZINC000408910466	560653171	/nfs/dbraw/zinc/65/31/71/560653171.db2.gz	KLFFLUREHYCRLW-MDWZMJQESA-N	-1	1	404.444	1.232	40	30		HDEBMM
CCN1C(=O)C(=Cc2ccc(CN(CCC#N)S(C)(=O)=O)o2)C(=O)[N-]C1=S	ZINC000059182330	568702258	/nfs/dbraw/zinc/70/22/58/568702258.db2.gz	ILDTWKAXZYEMMT-UKTHLTGXSA-N	-1	1	410.477	1.442	40	30		HDEBMM
O=[N+]([O-])c1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c([O-])c([N+](=O)[O-])c1	ZINC000408729942	557787224	/nfs/dbraw/zinc/78/72/24/557787224.db2.gz	LKHSJQYCVHWEEH-WSVATBPTSA-N	-1	1	407.318	1.420	40	30		HDEBMM
C#CCOc1cc(Br)c(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC	ZINC000408914912	560653912	/nfs/dbraw/zinc/65/39/12/560653912.db2.gz	RMIUANXBNDTRKM-UXBLZVDNSA-N	-1	1	409.261	1.726	40	30		HDEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016310153	558785141	/nfs/dbraw/zinc/78/51/41/558785141.db2.gz	DFZOJSZWZWPGIB-JKSUJKDBSA-N	-1	1	409.420	1.190	40	30		HDEBMM
Cc1ccc(S(=O)(=O)N=C([O-])N[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016310153	558785142	/nfs/dbraw/zinc/78/51/42/558785142.db2.gz	DFZOJSZWZWPGIB-JKSUJKDBSA-N	-1	1	409.420	1.190	40	30		HDEBMM
CC1(C)CC(=O)C(C(=O)C(=O)NC2=C(Cl)C(=O)c3ccccc3C2=O)=C([O-])C1	ZINC000102980242	559154012	/nfs/dbraw/zinc/15/40/12/559154012.db2.gz	YEOQJIQIIMGULX-UHFFFAOYSA-N	-1	1	401.802	1.776	40	30		HDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cc(OC)c(OC)cc1OC)CC(=O)N2	ZINC000004944341	560616390	/nfs/dbraw/zinc/61/63/90/560616390.db2.gz	HHJKMOCAGYXAAO-LLVKDONJSA-N	-1	1	401.444	1.995	40	30		HDEBMM
CC(=NNc1nc(C)cc(=O)[n-]1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	ZINC000033040408	518467629	/nfs/dbraw/zinc/46/76/29/518467629.db2.gz	AJRQMJKXMZYEKD-LPYMAVHISA-N	-1	1	401.448	1.986	40	30		HDEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OCC)c1OCC(=O)OC	ZINC000006537322	568968096	/nfs/dbraw/zinc/96/80/96/568968096.db2.gz	BFIIXYBCYAXVCR-NTEUORMPSA-N	-1	1	418.471	1.622	40	30		HDEBMM
Cc1nnc(NN=Cc2cc(Br)c([O-])c(Br)c2O)n1N	ZINC000408720572	571310145	/nfs/dbraw/zinc/31/01/45/571310145.db2.gz	VDMQMOMQHDZLHQ-LZWSPWQCSA-N	-1	1	406.038	1.683	40	30		HDEBMM
CC(C)(C)NNC(C(=O)Nc1n[n-]c(=S)[nH]1)=C1C(=O)Nc2ccccc2[S@@]1=O	ZINC000017211598	558825803	/nfs/dbraw/zinc/82/58/03/558825803.db2.gz	OXMMNWQZXAMBFO-UXAHXSHZSA-N	-1	1	421.508	1.928	40	30		HDEBMM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OC)c1OCC(=O)OCC	ZINC000005869699	568965894	/nfs/dbraw/zinc/96/58/94/568965894.db2.gz	DZVGWWGEYYERTL-NTEUORMPSA-N	-1	1	418.471	1.622	40	30		HDEBMM
Nn1cnnc1N=NCc1cc(Br)cc(I)c1[O-]	ZINC000016383224	558789012	/nfs/dbraw/zinc/78/90/12/558789012.db2.gz	JYLFDZHLOXEPNI-QLKAYGNNSA-N	-1	1	423.012	1.511	40	30		HDEBMM
N#Cc1cccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1	ZINC000575421489	569025825	/nfs/dbraw/zinc/02/58/25/569025825.db2.gz	IPLNRHTVBIRHNU-MRXNPFEDSA-N	-1	1	419.484	1.276	40	30		HDEBMM
N#Cc1cccc(S(=O)(=O)[N-]c2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1	ZINC000575421036	569025792	/nfs/dbraw/zinc/02/57/92/569025792.db2.gz	GGRCZJFVGGKHGZ-INIZCTEOSA-N	-1	1	419.484	1.276	40	30		HDEBMM
COc1cc(CN=Nc2nnc(C)n2N)c(Br)c(Br)c1[O-]	ZINC000408974413	571308184	/nfs/dbraw/zinc/30/81/84/571308184.db2.gz	ZMZTZROZWANMDN-SYZQJQIISA-N	-1	1	420.065	1.986	40	30		HDEBMM
CCc1nnc(NN=Cc2cc(Br)cc(Br)c2[O-])n1N	ZINC000408720512	571310095	/nfs/dbraw/zinc/31/00/95/571310095.db2.gz	SECZBCAQORXCLR-PJQLUOCWSA-N	-1	1	404.066	2.231	40	30		HDEBMM
COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc(S(=O)(=O)[N-]C(N)=O)cc1	ZINC000002205300	557326293	/nfs/dbraw/zinc/32/62/93/557326293.db2.gz	XRKAVBMOQZSOPH-OAHLLOKOSA-N	-1	1	407.404	1.546	40	30		HDEBMM
COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc(S(=O)(=O)N=C(N)[O-])cc1	ZINC000002205300	557326296	/nfs/dbraw/zinc/32/62/96/557326296.db2.gz	XRKAVBMOQZSOPH-OAHLLOKOSA-N	-1	1	407.404	1.546	40	30		HDEBMM
C=CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)[N-]C1=S	ZINC000222719154	569363395	/nfs/dbraw/zinc/36/33/95/569363395.db2.gz	ANZQUALYFXGNJF-JLHYYAGUSA-N	-1	1	402.432	1.244	40	30		HDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OC)c(OC)c1OC)CC(=O)N2	ZINC000004944361	560616443	/nfs/dbraw/zinc/61/64/43/560616443.db2.gz	OQCJETSWTXVXBW-LLVKDONJSA-N	-1	1	401.444	1.995	40	30		HDEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OCC)c2)C(=O)[N-]C1=S	ZINC000408901735	560651514	/nfs/dbraw/zinc/65/15/14/560651514.db2.gz	BKHNQAIOTRJYHR-UKTHLTGXSA-N	-1	1	404.444	1.450	40	30		HDEBMM
C=CCNC(=S)N1CCN([C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)[O-])CC1	ZINC000006855806	568968890	/nfs/dbraw/zinc/96/88/90/568968890.db2.gz	PGKZCIFJAKPCRS-HNNXBMFYSA-N	-1	1	410.927	1.800	40	30		HDEBMM
COc1cc(-c2[nH]c(=O)[n-]c(=O)c2C#N)c(Br)c(Br)c1O	ZINC000032099480	521892827	/nfs/dbraw/zinc/89/28/27/521892827.db2.gz	PKFKFOCRQPQSJA-UHFFFAOYSA-N	-1	1	417.013	1.841	40	30		HDEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016310149	558785063	/nfs/dbraw/zinc/78/50/63/558785063.db2.gz	DFZOJSZWZWPGIB-CVEARBPZSA-N	-1	1	409.420	1.190	40	30		HDEBMM
Cc1ccc(S(=O)(=O)N=C([O-])N[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016310149	558785066	/nfs/dbraw/zinc/78/50/66/558785066.db2.gz	DFZOJSZWZWPGIB-CVEARBPZSA-N	-1	1	409.420	1.190	40	30		HDEBMM
N#Cc1cccc(S(=O)(=O)[N-]c2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1	ZINC000575421043	569025752	/nfs/dbraw/zinc/02/57/52/569025752.db2.gz	GGRCZJFVGGKHGZ-MRXNPFEDSA-N	-1	1	419.484	1.276	40	30		HDEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016310157	558785105	/nfs/dbraw/zinc/78/51/05/558785105.db2.gz	DFZOJSZWZWPGIB-HZPDHXFCSA-N	-1	1	409.420	1.190	40	30		HDEBMM
Cc1ccc(S(=O)(=O)N=C([O-])N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016310157	558785106	/nfs/dbraw/zinc/78/51/06/558785106.db2.gz	DFZOJSZWZWPGIB-HZPDHXFCSA-N	-1	1	409.420	1.190	40	30		HDEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1cc(OC)c(OC)cc1OC)CC(=O)N2	ZINC000004944340	560616410	/nfs/dbraw/zinc/61/64/10/560616410.db2.gz	HHJKMOCAGYXAAO-NSHDSACASA-N	-1	1	401.444	1.995	40	30		HDEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OC)c2)C(=O)[N-]C1=S	ZINC000408902401	560652180	/nfs/dbraw/zinc/65/21/80/560652180.db2.gz	IMKWXOACPNAZJD-IZZDOVSWSA-N	-1	1	424.862	1.713	40	30		HDEBMM
C=CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)C(=O)[N-]C1=S	ZINC000408902865	560652347	/nfs/dbraw/zinc/65/23/47/560652347.db2.gz	MMZAKAKVMCFBSS-RMKNXTFCSA-N	-1	1	414.224	1.810	40	30		HDEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)c(OC)c2)C(=O)[N-]C1=S	ZINC000408903011	560652352	/nfs/dbraw/zinc/65/23/52/560652352.db2.gz	NNOUPXCXNGDXRG-UKTHLTGXSA-N	-1	1	404.444	1.450	40	30		HDEBMM
N#Cc1cccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1	ZINC000575421487	569025832	/nfs/dbraw/zinc/02/58/32/569025832.db2.gz	IPLNRHTVBIRHNU-INIZCTEOSA-N	-1	1	419.484	1.276	40	30		HDEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016310144	558785012	/nfs/dbraw/zinc/78/50/12/558785012.db2.gz	DFZOJSZWZWPGIB-HOTGVXAUSA-N	-1	1	409.420	1.190	40	30		HDEBMM
Cc1ccc(S(=O)(=O)N=C([O-])N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016310144	558785015	/nfs/dbraw/zinc/78/50/15/558785015.db2.gz	DFZOJSZWZWPGIB-HOTGVXAUSA-N	-1	1	409.420	1.190	40	30		HDEBMM
CC(C)(C)OC(=O)N[C@H](CCCNC(=[NH2+])[N-]C(=O)OCc1ccccc1)C(=O)[O-]	ZINC000006882754	569168380	/nfs/dbraw/zinc/16/83/80/569168380.db2.gz	FTDCZFJSCZHUMM-CQSZACIVSA-N	-1	1	408.455	1.986	40	30		HDEBMM
C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)[N-]C1=S	ZINC000226088501	569363317	/nfs/dbraw/zinc/36/33/17/569363317.db2.gz	JAQMZNWFQNOIOR-KAMYIIQDSA-N	-1	1	402.432	1.244	40	30		HDEBMM