smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1	ZINC000001125137	194035685	/nfs/dbraw/zinc/03/56/85/194035685.db2.gz	FXCGQHBSLDZMEG-LDADJPATSA-N	0	1	453.252	3.609	10	10		JHCEMN
CN1CCN(c2ccc(CNC(=O)C3CCN(c4nccnc4Oc4ccccc4)CC3)cc2)CC1	ZINC000033142001	523926733	/nfs/dbraw/zinc/92/67/33/523926733.db2.gz	PCXYXCZIHYPLJJ-UHFFFAOYSA-N	0	1	486.620	3.554	10	10		JHCEMN
Cc1cc2c(ccnc2N2CCC[C@@H](C(=O)NCc3ccc(N4CCN(C)CC4)cc3)C2)s1	ZINC000033174054	525620908	/nfs/dbraw/zinc/62/09/08/525620908.db2.gz	YRKJYGAPUDXUNB-OAQYLSRUSA-N	0	1	463.651	3.889	10	10		JHCEMN
COc1cccc(CN2C(=O)N[C@@](C)(C3CC[NH+](Cc4cc(Cl)ccc4[O-])CC3)C2=O)c1OC	ZINC000012004348	562958473	/nfs/dbraw/zinc/95/84/73/562958473.db2.gz	UXRVFSQKTZHMKP-VWLOTQADSA-N	0	1	487.984	3.786	10	10		JHCEMN
CCN(CC)c1ccc(CN2CCc3c(C(=O)NCc4ccsc4)c(OC)cc(=O)n3CC2)cc1	ZINC000019739674	556363667	/nfs/dbraw/zinc/36/36/67/556363667.db2.gz	GVJAWKGNTGWUTI-UHFFFAOYSA-N	0	1	494.661	3.753	10	10		JHCEMN
COc1cc(Br)cc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1O	ZINC000016194939	522024681	/nfs/dbraw/zinc/02/46/81/522024681.db2.gz	LLYCZPPUEXWITN-QPEQYQDCSA-N	0	1	467.728	3.648	10	10		JHCEMN
COC(=O)COc1ccccc1C=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	ZINC000059198631	195395093	/nfs/dbraw/zinc/39/50/93/195395093.db2.gz	HMJMYKSRBNPITH-XNTDXEJSSA-N	0	1	475.320	3.673	10	10		JHCEMN
Cc1cc2c(ccnc2N2CCC[C@H](C(=O)NCc3ccc(N4CCN(C)CC4)cc3)C2)s1	ZINC000033174057	525621102	/nfs/dbraw/zinc/62/11/02/525621102.db2.gz	YRKJYGAPUDXUNB-NRFANRHFSA-N	0	1	463.651	3.889	10	10		JHCEMN
O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)/C1=C\c1ccc(Cl)cc1	ZINC000003104257	194226169	/nfs/dbraw/zinc/22/61/69/194226169.db2.gz	WSIKCTXNWSPIST-QPEQYQDCSA-N	0	1	473.238	3.981	10	10		JHCEMN
CCOC(=O)c1ccc(N2NC(=O)/C(=C\c3ccc(OCCc4ccccc4)c(OC)c3)C2=O)cc1	ZINC000033458281	521489523	/nfs/dbraw/zinc/48/95/23/521489523.db2.gz	PSPFVBOHJZYOCA-HAVVHWLPSA-N	0	1	486.524	3.955	10	10		JHCEMN
COc1cccc(CN2C(=O)N[C@](C)(C3CC[NH+](Cc4cc(Cl)ccc4[O-])CC3)C2=O)c1OC	ZINC000012004354	562958405	/nfs/dbraw/zinc/95/84/05/562958405.db2.gz	UXRVFSQKTZHMKP-RUZDIDTESA-N	0	1	487.984	3.786	10	10		JHCEMN
COC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC	ZINC000033458366	523215872	/nfs/dbraw/zinc/21/58/72/523215872.db2.gz	XVKKGWVUFLYEGD-ZSOIEALJSA-N	0	1	460.895	3.572	10	10		JHCEMN
O=C([C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1cc(Cl)ccc1O)N1CCOCC1	ZINC000012028614	555886292	/nfs/dbraw/zinc/88/62/92/555886292.db2.gz	WYEURYJOJMCTGB-UXHICEINSA-N	0	1	450.963	3.779	10	10		JHCEMN