smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])cc2)SC1=S	ZINC000005374735	557648706	/nfs/dbraw/zinc/64/87/06/557648706.db2.gz	UPYPPZWNKLUBDR-SERMCNLOSA-N	-1	0	407.473	0.966	40	10		HCCBRM
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@H](CCC(N)=O)C(=O)[O-])cc2)SC1=S	ZINC000005374737	557648684	/nfs/dbraw/zinc/64/86/84/557648684.db2.gz	UPYPPZWNKLUBDR-OYGDSYQHSA-N	-1	0	407.473	0.966	40	10		HCCBRM
NC(=O)CC[C@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)[O-]	ZINC000005374860	557648634	/nfs/dbraw/zinc/64/86/34/557648634.db2.gz	SHPDEZPSKAKCRH-LCFDYFRESA-N	-1	0	407.473	0.723	40	10		HCCBRM
NC(=O)CC[C@@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)[O-]	ZINC000005374862	557648637	/nfs/dbraw/zinc/64/86/37/557648637.db2.gz	SHPDEZPSKAKCRH-HQQGHWSLSA-N	-1	0	407.473	0.723	40	10		HCCBRM
NC(=O)C[C@H](NC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S)C(=O)[O-]	ZINC000005374906	557648679	/nfs/dbraw/zinc/64/86/79/557648679.db2.gz	LBYKRLFQPCJZGW-SERMCNLOSA-N	-1	0	407.473	0.723	40	10		HCCBRM
NC(=O)C[C@@H](NC(=O)CCN1C(=O)/C(=C\c2ccccc2)SC1=S)C(=O)[O-]	ZINC000005374907	557648710	/nfs/dbraw/zinc/64/87/10/557648710.db2.gz	LBYKRLFQPCJZGW-OYGDSYQHSA-N	-1	0	407.473	0.723	40	10		HCCBRM
Cc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@@H](CC(N)=O)C(=O)[O-])C2=O)cc1	ZINC000005374938	557648629	/nfs/dbraw/zinc/64/86/29/557648629.db2.gz	SMXKKFZPIDXMGG-DREKTBMASA-N	-1	0	407.473	0.641	40	10		HCCBRM
Cc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@H](CC(N)=O)C(=O)[O-])C2=O)cc1	ZINC000005374941	557648696	/nfs/dbraw/zinc/64/86/96/557648696.db2.gz	SMXKKFZPIDXMGG-GGQLTLKSSA-N	-1	0	407.473	0.641	40	10		HCCBRM
CCc1cccc2c(C=C3C(=O)NC(=S)N(CCOC)C3=O)cn(CC(N)=O)c21	ZINC000006285444	559119325	/nfs/dbraw/zinc/11/93/25/559119325.db2.gz	VJZLPYCBNYJHTG-OQLLNIDSSA-N	-1	0	414.487	0.962	40	10		HCCBRM
Cn1c(N)c(/N=N/c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(=O)n(C)c1=O	ZINC000018182725	558832914	/nfs/dbraw/zinc/83/29/14/558832914.db2.gz	MNNMLRBRVKFNGX-QZQOTICOSA-N	-1	0	416.423	0.672	40	10		HCCBRM
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(N)=O	ZINC000034807620	569360634	/nfs/dbraw/zinc/36/06/34/569360634.db2.gz	QFPNAYPTZQPSFL-QPEQYQDCSA-N	-1	0	412.358	0.929	40	10		HCCBRM
CN1C(=O)C(=Cc2c(O)n(-c3ccccc3)c(=S)[n-]c2=O)C(=O)N(C)C1=S	ZINC000103855843	560734811	/nfs/dbraw/zinc/73/48/11/560734811.db2.gz	DVLNWJJKUHKMAP-SNVBAGLBSA-N	-1	0	402.457	0.192	40	10		HCCBRM
CN1C(=O)C(=Cc2c(O)n(-c3ccccc3)c(=S)[n-]c2=O)C(=O)N(C)C1=S	ZINC000103855847	560734774	/nfs/dbraw/zinc/73/47/74/560734774.db2.gz	DVLNWJJKUHKMAP-JTQLQIEISA-N	-1	0	402.457	0.192	40	10		HCCBRM
Cn1c(N)c(/N=N\c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c(=O)n(C)c1=O	ZINC000104090746	559157922	/nfs/dbraw/zinc/15/79/22/559157922.db2.gz	MNNMLRBRVKFNGX-MRCUWXFGSA-N	-1	0	416.423	0.672	40	10		HCCBRM
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)[O-]	ZINC000113832579	560805074	/nfs/dbraw/zinc/80/50/74/560805074.db2.gz	IBNSJSJXWJCPEL-UHFFFAOYSA-N	-1	0	415.221	0.835	40	10		HCCBRM
Cc1cc(=O)n2[n-]cc(C(=O)N3CCC[C@@](O)(C[NH+]4CCN(C)CC4)CC3)c2n1	ZINC000257202979	568776870	/nfs/dbraw/zinc/77/68/70/568776870.db2.gz	AODPPFBZTQFPBL-FQEVSTJZSA-N	-1	0	402.499	0.348	40	10		HCCBRM
Cc1cc(=O)n2[n-]cc(C(=O)N3CCC[C@](O)(C[NH+]4CCN(C)CC4)CC3)c2n1	ZINC000257202980	568777023	/nfs/dbraw/zinc/77/70/23/568777023.db2.gz	AODPPFBZTQFPBL-HXUWFJFHSA-N	-1	0	402.499	0.348	40	10		HCCBRM
CN(C(=O)c1cc(=O)n(-c2ccccc2)[n-]1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	ZINC000257333498	568814242	/nfs/dbraw/zinc/81/42/42/568814242.db2.gz	YBUWAHLTEXMYCM-QWFCFKBJSA-N	-1	0	400.479	0.852	40	10		HCCBRM
Cc1cc(N2C(=O)[N-]C(=O)C(=CNc3nn[nH]n3)C2=O)c(C)cc1Br	ZINC000408526273	571306619	/nfs/dbraw/zinc/30/66/19/571306619.db2.gz	BJRSIJLWQSIEIB-VMPITWQZSA-N	-1	0	406.200	1.158	40	10		HCCBRM
CCn1c2cc(NC=C3C(=O)[N-]C(=O)N(C)C3=O)c([N+](=O)[O-])cc2n(CC)c1=O	ZINC000408526365	557287780	/nfs/dbraw/zinc/28/77/80/557287780.db2.gz	BEMAIAMMGCSCRZ-CMDGGOBGSA-N	-1	0	402.367	0.755	40	10		HCCBRM
CCc1cc(Br)ccc1N1C(=O)[N-]C(=O)C(=CNc2nn[nH]n2)C1=O	ZINC000408528214	571309727	/nfs/dbraw/zinc/30/97/27/571309727.db2.gz	HDDOZMGAPBPUHF-RMKNXTFCSA-N	-1	0	406.200	1.103	40	10		HCCBRM
Cn1c2cc(Br)c(NC=C3C(=O)[N-]C(=O)N(C)C3=O)cc2n(C)c1=O	ZINC000408537300	557338585	/nfs/dbraw/zinc/33/85/85/557338585.db2.gz	ZVWCHQQMPNYJMD-VOTSOKGWSA-N	-1	0	408.212	0.644	40	10		HCCBRM
Cc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000408595954	557513993	/nfs/dbraw/zinc/51/39/93/557513993.db2.gz	YCISLRGAOZILSL-OVCLIPMQSA-N	-1	0	418.431	0.719	40	10		HCCBRM
NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1	ZINC000408905002	560651786	/nfs/dbraw/zinc/65/17/86/560651786.db2.gz	RSTXGXZRXCMEIN-VGOFMYFVSA-N	-1	0	409.354	0.946	40	10		HCCBRM
O=C(NCc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)o1)C(=O)Nc1cccc(Cl)c1	ZINC000409183824	560688831	/nfs/dbraw/zinc/68/88/31/560688831.db2.gz	TUCZLVSZBNLCJV-UHFFFAOYSA-N	-1	0	416.777	0.937	40	10		HCCBRM