smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@@H](Cc1c[nH]cn1)NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000101367204	488494523	/nfs/dbraw/zinc/49/45/23/488494523.db2.gz	UXCCDSRAZZSBMO-LLBKUYECSA-N	-2	0	369.337	0.162	50	10		FCCARL
O=C([O-])[C@@H](Cc1c[nH]cn1)NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000020567362	487611345	/nfs/dbraw/zinc/61/13/45/487611345.db2.gz	UXCCDSRAZZSBMO-YQCJOKCJSA-N	-2	0	369.337	0.162	50	10		FCCARL
O=C([O-])CCn1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(-c2ccc(F)cc2)n1	ZINC000003272978	204086579	/nfs/dbraw/zinc/08/65/79/204086579.db2.gz	UCMQLOZVPAVWRN-UHFFFAOYSA-N	-2	0	372.312	0.913	50	10		FCCARL
CN1C(=O)[N-]C(=O)C(=CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1=O	ZINC000020573175	487611366	/nfs/dbraw/zinc/61/13/66/487611366.db2.gz	JFBYVRPAWHIGTO-YKWSONSWSA-N	-2	0	356.338	0.345	50	10		FCCARL
O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Br	ZINC000002303519	204032902	/nfs/dbraw/zinc/03/29/02/204032902.db2.gz	WZGHXEZBJANHMZ-UHFFFAOYSA-N	-2	0	369.127	0.662	50	10		FCCARL
O=C1[N-]C(=O)C(=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])C(=O)N1	ZINC000003205800	204082629	/nfs/dbraw/zinc/08/26/29/204082629.db2.gz	OSJYIXXNFQYEHV-UHFFFAOYSA-N	-2	0	356.088	0.812	50	10		FCCARL
CC(C)N1C(=O)[N-]C(=O)C(=CN[C@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O	ZINC000020572462	487611470	/nfs/dbraw/zinc/61/14/70/487611470.db2.gz	XRKUGQLOJKMHRW-LLBKUYECSA-N	-2	0	361.354	0.348	50	10		FCCARL
O=C1c2cc(S(=O)(=O)[O-])ccc2C(=O)c2c1cccc2S(=O)(=O)[O-]	ZINC000005553424	206196455	/nfs/dbraw/zinc/19/64/55/206196455.db2.gz	SROYVYGZVXMVOA-UHFFFAOYSA-N	-2	0	368.344	0.955	50	10		FCCARL
O=C([O-])[C@H](Cc1c[nH]cn1)NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000101367201	488494549	/nfs/dbraw/zinc/49/45/49/488494549.db2.gz	UXCCDSRAZZSBMO-FSBNRTBOSA-N	-2	0	369.337	0.162	50	10		FCCARL
O=C1[N-]C(=O)C(=Cc2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)N1	ZINC000004380724	207016247	/nfs/dbraw/zinc/01/62/47/207016247.db2.gz	UIQBKFLYTAMCRF-UHFFFAOYSA-N	-2	0	356.088	0.812	50	10		FCCARL
O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2c1cccc2S(=O)(=O)[O-]	ZINC000005553422	487489281	/nfs/dbraw/zinc/48/92/81/487489281.db2.gz	VNIFUVUQZVMDER-UHFFFAOYSA-N	-2	0	368.344	0.955	50	10		FCCARL
O=C([O-])C[C@@H](CNC=C1C(=O)[N-]C(=O)NC1=O)c1ccc(Cl)cc1	ZINC000020592329	487610941	/nfs/dbraw/zinc/61/09/41/487610941.db2.gz	CNFQIAJJBZMIIY-VIFPVBQESA-N	-2	0	351.746	0.738	50	10		FCCARL
O=C1[N-]C(=O)C(=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)N1	ZINC000004953822	487483854	/nfs/dbraw/zinc/48/38/54/487483854.db2.gz	QKANOIQXAUEIFT-UHFFFAOYSA-N	-2	0	356.088	0.812	50	10		FCCARL
O=C([O-])CC[C@H](NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O)C(=O)[O-]	ZINC000020573743	487611314	/nfs/dbraw/zinc/61/13/14/487611314.db2.gz	WJEWJEIMIJJIPN-IEHMKBBKSA-N	-3	0	361.310	0.061	50	10		FCCARL
O=C1c2cccc(S(=O)(=O)[O-])c2C(=O)c2c1cccc2S(=O)(=O)[O-]	ZINC000003875553	487473823	/nfs/dbraw/zinc/47/38/23/487473823.db2.gz	IJNPIHLZSZCGOC-UHFFFAOYSA-N	-2	0	368.344	0.955	50	10		FCCARL
O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2ccc(S(=O)(=O)[O-])cc21	ZINC000003964228	487473512	/nfs/dbraw/zinc/47/35/12/487473512.db2.gz	MSSUFHMGCXOVBZ-UHFFFAOYSA-N	-2	0	368.344	0.955	50	10	in-vitro	FCCARL
CC(C)N1C(=O)[N-]C(=O)C(=CN[C@@H](Cc2ccc(O)cc2)C(=O)[O-])C1=O	ZINC000020572461	220334071	/nfs/dbraw/zinc/33/40/71/220334071.db2.gz	XRKUGQLOJKMHRW-FSBNRTBOSA-N	-2	0	361.354	0.348	50	10		FCCARL
O=C([O-])[C@H](Cc1c[nH]cn1)NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000019830050	487608192	/nfs/dbraw/zinc/60/81/92/487608192.db2.gz	UXCCDSRAZZSBMO-RPHSKFLZSA-N	-2	0	369.337	0.162	50	10		FCCARL
O=C1c2cccc(S(=O)(=O)[O-])c2C(=O)c2cccc(S(=O)(=O)[O-])c21	ZINC000003875804	219527703	/nfs/dbraw/zinc/52/77/03/219527703.db2.gz	OZTBHAGJSKTDGM-UHFFFAOYSA-N	-2	0	368.344	0.955	50	10		FCCARL
O=C([O-])CC[C@@H](NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O)C(=O)[O-]	ZINC000020573742	487611361	/nfs/dbraw/zinc/61/13/61/487611361.db2.gz	WJEWJEIMIJJIPN-HIJJYWJESA-N	-3	0	361.310	0.061	50	10		FCCARL
O=C([O-])C[C@H](CNC=C1C(=O)[N-]C(=O)NC1=O)c1ccc(Cl)cc1	ZINC000020592331	220334833	/nfs/dbraw/zinc/33/48/33/220334833.db2.gz	CNFQIAJJBZMIIY-SECBINFHSA-N	-2	0	351.746	0.738	50	10		FCCARL
CN1C(=O)[N-]C(=O)C(=CN[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])C1=O	ZINC000020573177	220333321	/nfs/dbraw/zinc/33/33/21/220333321.db2.gz	JFBYVRPAWHIGTO-RUNBWSAHSA-N	-2	0	356.338	0.345	50	10		FCCARL
O=C1c2ccc(S(=O)(=O)[O-])cc2C(=O)c2cc(S(=O)(=O)[O-])ccc21	ZINC000004783235	487482162	/nfs/dbraw/zinc/48/21/62/487482162.db2.gz	OKONMFPEKSWGEU-UHFFFAOYSA-N	-2	0	368.344	0.955	50	10		FCCARL