smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(C(=O)NC[C@@H](C)/N=C/c2cc(Br)cc(Br)c2[O-])c([O-])c1	ZINC000049069955	563201123	/nfs/dbraw/zinc/20/11/23/563201123.db2.gz	MJWZGZVGZZAVJN-CPOBKIPGSA-N	-2	3	470.161	4.169	1	30		JIEFHL
N#C[C@@H](c1nc2ccccc2s1)[C@H](c1ccc(Cl)cc1)C(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000040380359	563137519	/nfs/dbraw/zinc/13/75/19/563137519.db2.gz	HKOLJMQVIOGLBH-DOMZBBRYSA-N	-4	3	472.783	4.022	1	30		JIEFHL
N#C[C@H](c1nc2ccccc2s1)[C@@H](c1ccc(Cl)cc1)C(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000040380356	563137603	/nfs/dbraw/zinc/13/76/03/563137603.db2.gz	HKOLJMQVIOGLBH-SWLSCSKDSA-N	-4	3	472.783	4.022	1	30		JIEFHL
N#C[C@H](c1nc2ccccc2s1)[C@H](c1ccccc1Cl)C(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000040976563	563162213	/nfs/dbraw/zinc/16/22/13/563162213.db2.gz	HPFYAGCKMDCCEL-NHYWBVRUSA-N	-4	3	472.783	4.022	1	30		JIEFHL
C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC(=O)c5c(C(=O)[O-])c(O)c([O-])cc5[C@]4(C)CC[C@@]23C)[C@H](O)C1=O	ZINC000013916081	563004634	/nfs/dbraw/zinc/00/46/34/563004634.db2.gz	YFWQVKBPDWOEPV-SRXUNSAMSA-N	-2	3	482.573	4.369	1	30		JIEFHL
N#C[C@@H](c1nc2ccccc2s1)[C@H](c1ccccc1Cl)C(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000040976560	563162164	/nfs/dbraw/zinc/16/21/64/563162164.db2.gz	HPFYAGCKMDCCEL-ABAIWWIYSA-N	-4	3	472.783	4.022	1	30		JIEFHL
Cc1ccc(C(=O)NC[C@H](C)/N=C/c2cc(Br)cc(Br)c2[O-])c([O-])c1	ZINC000049069958	563201127	/nfs/dbraw/zinc/20/11/27/563201127.db2.gz	MJWZGZVGZZAVJN-PQDFQZGZSA-N	-2	3	470.161	4.169	1	30		JIEFHL
CCc1ccc(C#Cc2ccc(S(=O)(=O)[N-][C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])s2)cc1	ZINC000013797361	562993422	/nfs/dbraw/zinc/99/34/22/562993422.db2.gz	JWTZXWCNQFZKDO-HSZRJFAPSA-N	-2	3	478.595	4.166	1	30		JIEFHL
N#C[C@H](c1nc2ccccc2s1)[C@H](c1ccc(Cl)cc1)C(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000040380358	563137528	/nfs/dbraw/zinc/13/75/28/563137528.db2.gz	HKOLJMQVIOGLBH-WFASDCNBSA-N	-4	3	472.783	4.022	1	30		JIEFHL
CCCc1nc(-n2cccc2C(=O)[O-])c(C#N)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000013832359	562999659	/nfs/dbraw/zinc/99/96/59/562999659.db2.gz	UJAOIHCXPGYQKP-UHFFFAOYSA-N	-2	3	478.516	4.092	1	30		JIEFHL
CCCc1nc(-n2cccc2C(=O)[O-])c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000013832359	562999660	/nfs/dbraw/zinc/99/96/60/562999660.db2.gz	UJAOIHCXPGYQKP-UHFFFAOYSA-N	-2	3	478.516	4.092	1	30		JIEFHL
N#C[C@@H](c1nc2ccccc2s1)[C@@H](c1ccc(Cl)cc1)C(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000040380357	563137550	/nfs/dbraw/zinc/13/75/50/563137550.db2.gz	HKOLJMQVIOGLBH-IUODEOHRSA-N	-4	3	472.783	4.022	1	30		JIEFHL
N#C[C@H](c1nc2ccccc2s1)[C@@H](c1ccccc1Cl)C(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000040976565	563162142	/nfs/dbraw/zinc/16/21/42/563162142.db2.gz	HPFYAGCKMDCCEL-XHDPSFHLSA-N	-4	3	472.783	4.022	1	30		JIEFHL
O=C(NCCCC/N=C/c1cc(Br)cc(Br)c1[O-])c1ccccc1[O-]	ZINC000045365365	563192951	/nfs/dbraw/zinc/19/29/51/563192951.db2.gz	RGQIWAWITLVOOT-SRZZPIQSSA-N	-2	3	470.161	4.252	1	30		JIEFHL
COc1cc([O-])c2c(c1C(=O)NCc1cccc3ccccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C	ZINC000034985333	563117843	/nfs/dbraw/zinc/11/78/43/563117843.db2.gz	GHOGOLYMMHFNIT-MUUNZHRXSA-N	-2	3	485.492	4.002	1	30	in-vitro	JIEFHL
COc1cc([O-])c2c(c1C(=O)NCc1cccc3ccccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C	ZINC000034985333	563117845	/nfs/dbraw/zinc/11/78/45/563117845.db2.gz	GHOGOLYMMHFNIT-MUUNZHRXSA-N	-2	3	485.492	4.002	1	30	in-vitro	JIEFHL
COc1cc([O-])c2c(c1C(=O)NCc1cccc3ccccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C	ZINC000034985333	563117846	/nfs/dbraw/zinc/11/78/46/563117846.db2.gz	GHOGOLYMMHFNIT-MUUNZHRXSA-N	-2	3	485.492	4.002	1	30	in-vitro	JIEFHL
C[C@@H]1C[C@H]2[C@@](C)(CC[C@]3(C)C4=CC(=O)c5c(C(=O)[O-])c(O)c([O-])cc5[C@]4(C)CC[C@@]23C)[C@H](O)C1=O	ZINC000003974908	562931271	/nfs/dbraw/zinc/93/12/71/562931271.db2.gz	YFWQVKBPDWOEPV-RXCCNZMWSA-N	-2	3	482.573	4.369	1	30		JIEFHL
N#C[C@@H](c1nc2ccccc2s1)[C@@H](c1ccccc1Cl)C(P(=O)([O-])[O-])P(=O)([O-])[O-]	ZINC000040976561	563162202	/nfs/dbraw/zinc/16/22/02/563162202.db2.gz	HPFYAGCKMDCCEL-IAQYHMDHSA-N	-4	3	472.783	4.022	1	30		JIEFHL
CC(C)[C@@H]([N-]S(=O)(=O)c1ccc(C#Cc2ccc(Oc3ccccc3)cc2)s1)C(=O)[O-]	ZINC000029415166	563103601	/nfs/dbraw/zinc/10/36/01/563103601.db2.gz	SDUKSXDVVHERIX-JOCHJYFZSA-N	-2	3	455.557	4.328	1	30		JIEFHL