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([N-]S(=O)(=O)c1cc([C@]2(O)NC(=O)c3ccccc32)ccc1Cl)c1ccc2cc(C(F)(F)[P@](=O)([O-])O)ccc2c1	ZINC000026816085	561820302	/nfs/dbraw/zinc/82/03/02/561820302.db2.gz	MSXBEHMIQSWMCH-RUZDIDTESA-N	-2	2	622.926	4.351	1	30		KIEFLL
O=C([N-]S(=O)(=O)c1cc([C@]2(O)NC(=O)c3ccccc32)ccc1Cl)c1ccc2cc(C(F)(F)[P@@](=O)([O-])O)ccc2c1	ZINC000026816085	561820301	/nfs/dbraw/zinc/82/03/01/561820301.db2.gz	MSXBEHMIQSWMCH-RUZDIDTESA-N	-2	2	622.926	4.351	1	30		KIEFLL
O=C([N-]S(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl)c1ccc2cc(C(F)(F)[P@](=O)([O-])O)ccc2c1	ZINC000026816090	561820267	/nfs/dbraw/zinc/82/02/67/561820267.db2.gz	MSXBEHMIQSWMCH-VWLOTQADSA-N	-2	2	622.926	4.351	1	30		KIEFLL
O=C([N-]S(=O)(=O)c1cc([C@@]2(O)NC(=O)c3ccccc32)ccc1Cl)c1ccc2cc(C(F)(F)[P@@](=O)([O-])O)ccc2c1	ZINC000026816090	561820265	/nfs/dbraw/zinc/82/02/65/561820265.db2.gz	MSXBEHMIQSWMCH-VWLOTQADSA-N	-2	2	622.926	4.351	1	30		KIEFLL
CCCCCCCN(CCCCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O	ZINC000043781075	562650870	/nfs/dbraw/zinc/65/08/70/562650870.db2.gz	NNMUPQCRQGLIJF-SVBPBHIXSA-N	-2	2	627.716	4.324	1	30		KIEFLL
CCCCCCCN(CCCCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O	ZINC000043781075	562650869	/nfs/dbraw/zinc/65/08/69/562650869.db2.gz	NNMUPQCRQGLIJF-SVBPBHIXSA-N	-2	2	627.716	4.324	1	30		KIEFLL
COc1cc(O)c2c(c1C(=O)NCc1cc(CCC(=O)[O-])cc3ccccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C	ZINC000073198513	562735779	/nfs/dbraw/zinc/73/57/79/562735779.db2.gz	VVDQGDUIBYVXIC-WJOKGBTCSA-N	-2	2	557.555	4.019	1	30		KIEFLL
COc1cc(O)c2c(c1C(=O)NCc1cc(CCC(=O)[O-])cc3ccccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C	ZINC000073198513	562735778	/nfs/dbraw/zinc/73/57/78/562735778.db2.gz	VVDQGDUIBYVXIC-WJOKGBTCSA-N	-2	2	557.555	4.019	1	30		KIEFLL
COc1cc(O)c2c(c1C(=O)NCc1cc(CCC(=O)[O-])cc3ccccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C	ZINC000073198513	562735777	/nfs/dbraw/zinc/73/57/77/562735777.db2.gz	VVDQGDUIBYVXIC-WJOKGBTCSA-N	-2	2	557.555	4.019	1	30		KIEFLL
COc1cc(O)c2c(c1C(=O)NCc1cc(CCCC(=O)[O-])cc3ccccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C	ZINC000082154050	562740249	/nfs/dbraw/zinc/74/02/49/562740249.db2.gz	AIBZQPUCRUZLOJ-JGCGQSQUSA-N	-3	2	571.582	4.409	1	30	in-vitro	KIEFLL
COc1cc(O)c2c(c1C(=O)NCc1cc(CCCC(=O)[O-])cc3ccccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C	ZINC000082154050	562740248	/nfs/dbraw/zinc/74/02/48/562740248.db2.gz	AIBZQPUCRUZLOJ-JGCGQSQUSA-N	-2	2	571.582	4.409	1	30	in-vitro	KIEFLL
COc1cc(O)c2c(c1C(=O)NCc1cc(CCCC(=O)[O-])cc3ccccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C	ZINC000082154050	562740247	/nfs/dbraw/zinc/74/02/47/562740247.db2.gz	AIBZQPUCRUZLOJ-JGCGQSQUSA-N	-2	2	571.582	4.409	1	30	in-vitro	KIEFLL
NC(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCOP(=O)([O-])[O-])ccc2[nH]1)C[C@H]3COS(=O)(=O)Cc1ccccc1	ZINC000095552902	562760830	/nfs/dbraw/zinc/76/08/30/562760830.db2.gz	JMPICVRSRGVSFS-QFIPXVFZSA-N	-2	2	724.641	4.107	1	30		KIEFLL
NC(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCOP(=O)([O-])[O-])ccc2[nH]1)C[C@@H]3COS(=O)(=O)Cc1ccccc1	ZINC000095552903	562760798	/nfs/dbraw/zinc/76/07/98/562760798.db2.gz	JMPICVRSRGVSFS-JOCHJYFZSA-N	-2	2	724.641	4.107	1	30		KIEFLL
C=CCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs/c1=N\C(P(=O)([O-])O)[P@](=O)([O-])O	ZINC000102935284	562813601	/nfs/dbraw/zinc/81/36/01/562813601.db2.gz	UJUPMTOMUWJFFQ-PYCFMQQDSA-N	-2	2	518.509	4.243	1	30		KIEFLL
C=CCn1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs/c1=N\C(P(=O)([O-])O)[P@@](=O)([O-])O	ZINC000102935284	562813600	/nfs/dbraw/zinc/81/36/00/562813600.db2.gz	UJUPMTOMUWJFFQ-PYCFMQQDSA-N	-2	2	518.509	4.243	1	30		KIEFLL
CC(C)(c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1)N1CC[NH+](CC(=O)[O-])CC1	ZINC000168854765	562851573	/nfs/dbraw/zinc/85/15/73/562851573.db2.gz	XQGGAYKLAWXXGV-UHFFFAOYSA-N	-2	2	504.635	4.064	1	30		KIEFLL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4cc(/C=N/N5CC[NH2+]CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O	ZINC000299823506	562882892	/nfs/dbraw/zinc/88/28/92/562882892.db2.gz	IRZJZXCRXAVXFH-HVJVEUMTSA-N	-2	2	792.927	4.288	1	30		KIEFLL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4cc(/C=N/N5CC[NH2+]CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O	ZINC000299823511	562882905	/nfs/dbraw/zinc/88/29/05/562882905.db2.gz	IRZJZXCRXAVXFH-SPPYEGBDSA-N	-2	2	792.927	4.288	1	30		KIEFLL
CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4cc(/C=N/N5CC[NH2+]CC5)c(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O	ZINC000299823520	562882898	/nfs/dbraw/zinc/88/28/98/562882898.db2.gz	IRZJZXCRXAVXFH-VGKVEWCGSA-N	-2	2	792.927	4.288	1	30		KIEFLL