smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1cccc(Cl)c1)N2	ZINC000044583004	524303576	/nfs/dbraw/zinc/30/35/76/524303576.db2.gz	RZLDUIBSIPFGDS-TVZXLZGTSA-N	-1	3	465.018	6.584	10	10		JKCEHM
COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@H](c2ccc(F)cc2)N3)cc1	ZINC000006057150	524694507	/nfs/dbraw/zinc/69/45/07/524694507.db2.gz	UFYLZPWFVCSJOQ-FBLLAGFSSA-N	-1	3	450.535	5.462	10	10		JKCEHM
COc1ccc(OC)c2c(C)cc(-c3cc4c(c(OC)c3)OCCN(Cc3ccccc3[O-])C4)nc12	ZINC000020472138	524920581	/nfs/dbraw/zinc/92/05/81/524920581.db2.gz	DCDCTBJNWMGETD-UHFFFAOYSA-N	-1	3	486.568	5.336	10	10		JKCEHM
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1ccncc1	ZINC000033367406	526090471	/nfs/dbraw/zinc/09/04/71/526090471.db2.gz	RGKOOMATFPFUFD-PDGQHHTCSA-N	-1	3	450.951	5.123	10	10		JKCEHM
O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2[O-])S/C1=C\c1ccc(Cl)cc1	ZINC000040914145	563155119	/nfs/dbraw/zinc/15/51/19/563155119.db2.gz	UKHREXSSSUEFMH-KUOTXRDYSA-N	-1	3	459.958	5.867	10	10		JKCEHM
CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@H](c2cccc([N+](=O)[O-])c2)N3)cc1	ZINC000001062903	194012696	/nfs/dbraw/zinc/01/26/96/194012696.db2.gz	DNXTXNYDHDNNII-ZEVJAHDQSA-N	-1	3	491.569	5.621	10	10		JKCEHM
[O-]c1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21	ZINC000072332591	569702944	/nfs/dbraw/zinc/70/29/44/569702944.db2.gz	HKEDQKAJWYVCAK-SIKLNZKXSA-N	-1	3	455.739	6.050	10	10		JKCEHM
Cc1ccc(N(Cc2c([O-])ccc3ccccc32)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	ZINC000020367479	524899284	/nfs/dbraw/zinc/89/92/84/524899284.db2.gz	ZIHFKCVAPJFALO-UHFFFAOYSA-N	-1	3	457.442	5.517	10	10		JKCEHM
O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2[O-])/C(=C/c2ccc(Cl)cc2)S1	ZINC000040901273	563154817	/nfs/dbraw/zinc/15/48/17/563154817.db2.gz	SEKUKAIVGYFBRQ-KUOTXRDYSA-N	-1	3	459.958	6.503	10	10		JKCEHM
O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2[O-])/C(=C/c2ccc(Cl)cc2)S1	ZINC000040901276	563154852	/nfs/dbraw/zinc/15/48/52/563154852.db2.gz	SEKUKAIVGYFBRQ-VLDJDNEVSA-N	-1	3	459.958	6.503	10	10		JKCEHM
O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2[O-])S/C1=C\c1ccc(Cl)cc1	ZINC000040914147	563155114	/nfs/dbraw/zinc/15/51/14/563155114.db2.gz	UKHREXSSSUEFMH-VLDJDNEVSA-N	-1	3	459.958	5.867	10	10		JKCEHM
COc1cccc(C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)c2cc(Cl)c3cccnc3c2[O-])c1	ZINC000020755876	195215831	/nfs/dbraw/zinc/21/58/31/195215831.db2.gz	FTHDVLRPQPIERA-OAQYLSRUSA-N	-1	3	463.877	5.030	10	10		JKCEHM
CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@H](c2ccc([N+](=O)[O-])cc2)N3)cc1	ZINC000006057121	521134153	/nfs/dbraw/zinc/13/41/53/521134153.db2.gz	HRNHLSMYFXVRRX-ZEVJAHDQSA-N	-1	3	491.569	5.621	10	10		JKCEHM
COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2ccc(F)cc2)N3)cc1	ZINC000006057148	524695966	/nfs/dbraw/zinc/69/59/66/524695966.db2.gz	UFYLZPWFVCSJOQ-HWBMXIPRSA-N	-1	3	450.535	5.462	10	10		JKCEHM
Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2	ZINC000006296280	554527778	/nfs/dbraw/zinc/52/77/78/554527778.db2.gz	GHLGNFXLUPXCKQ-MCEYFSPLSA-N	-1	3	465.018	6.584	10	10		JKCEHM
Nc1nc(-c2ccc(Br)cc2)c2n1N=C(c1ccccc1[O-])C[C@@H]2c1ccc(F)cc1	ZINC000020494893	527540123	/nfs/dbraw/zinc/54/01/23/527540123.db2.gz	RQTZIEKMGJFXMC-LJQANCHMSA-N	-1	3	477.337	5.528	10	10		JKCEHM
CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2ccc([N+](=O)[O-])cc2)N3)cc1	ZINC000006057118	521133723	/nfs/dbraw/zinc/13/37/23/521133723.db2.gz	HRNHLSMYFXVRRX-FXSPECFOSA-N	-1	3	491.569	5.621	10	10		JKCEHM
Cc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccncc1	ZINC000033315758	526090263	/nfs/dbraw/zinc/09/02/63/526090263.db2.gz	KZSCJUNMYZPGMW-WJDWOHSUSA-N	-1	3	471.369	5.468	10	10		JKCEHM
O=C1/C(=C/c2cc(Br)ccc2[O-])SC(=S)N1c1cccc(C(F)(F)F)c1	ZINC000002911418	526938925	/nfs/dbraw/zinc/93/89/25/526938925.db2.gz	IGBSKBPEMNEPTK-AUWJEWJLSA-N	-1	3	460.296	5.579	10	10		JKCEHM
Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2	ZINC000006296283	554527807	/nfs/dbraw/zinc/52/78/07/554527807.db2.gz	GHLGNFXLUPXCKQ-VRUMLPLGSA-N	-1	3	465.018	6.584	10	10		JKCEHM
[O-]c1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21	ZINC000106937227	569855877	/nfs/dbraw/zinc/85/58/77/569855877.db2.gz	HKEDQKAJWYVCAK-KNQAVFIVSA-N	-1	3	455.739	6.050	10	10		JKCEHM
Nc1nc(-c2ccc(Br)cc2)c2n1N=C(c1ccccc1[O-])C[C@H]2c1ccc(F)cc1	ZINC000020494895	527539896	/nfs/dbraw/zinc/53/98/96/527539896.db2.gz	RQTZIEKMGJFXMC-IBGZPJMESA-N	-1	3	477.337	5.528	10	10		JKCEHM
[O-]c1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21	ZINC000072332592	569703007	/nfs/dbraw/zinc/70/30/07/569703007.db2.gz	HKEDQKAJWYVCAK-UGKGYDQZSA-N	-1	3	455.739	6.050	10	10		JKCEHM
[O-]c1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21	ZINC000230197531	570046144	/nfs/dbraw/zinc/04/61/44/570046144.db2.gz	HKEDQKAJWYVCAK-DENIHFKCSA-N	-1	3	455.739	6.050	10	10		JKCEHM