smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccccc4)c3=O)cc2)nc(OC)n1	ZINC000017917365	563014349	/nfs/dbraw/zinc/01/43/49/563014349.db2.gz	KYPPVPPBTLGGCQ-ZVHZXABRSA-N	-2	0	494.533	3.245	1	30		JGEFRL
CC(=O)Nc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000025227509	519709243	/nfs/dbraw/zinc/70/92/43/519709243.db2.gz	MBBDHYBIWMGXSP-QRVIBDJDSA-N	-2	0	497.489	3.498	1	30		JGEFRL
O=C([O-])c1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])cc2)cc1	ZINC000013778432	562991193	/nfs/dbraw/zinc/99/11/93/562991193.db2.gz	PUJWEAOLJGFEFS-XMMPIXPASA-N	-2	0	488.521	3.240	1	30		JGEFRL
O=C([O-])c1ccc(C(=O)CN2C(C(=O)c3ccccc3)=C([O-])c3ccccc3S2(=O)=O)cc1	ZINC000045385368	563194357	/nfs/dbraw/zinc/19/43/57/563194357.db2.gz	REWZWWBOXBELAP-UHFFFAOYSA-N	-2	0	463.467	3.382	1	30		JGEFRL
C#CCN(Cc1ccc2nc(C)cc(C#N)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013726060	562984891	/nfs/dbraw/zinc/98/48/91/562984891.db2.gz	VKKKLUOMJTTXTH-DEOSSOPVSA-N	-2	0	484.512	3.103	1	30		JGEFRL
Cc1ccc(/C(CN2CCN(c3c(F)cc4c(=O)c(C(=O)[O-])cn5c4c3OC[C@@H]5C)CC2)=N/[O-])cc1	ZINC000028712707	563077150	/nfs/dbraw/zinc/07/71/50/563077150.db2.gz	MSBQZQLHPZBWBM-KZGYCHBNSA-N	-2	0	494.523	3.101	1	30		JGEFRL
N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])ccc3c2)c(F)c1	ZINC000040848762	341977370	/nfs/dbraw/zinc/97/73/70/341977370.db2.gz	IRJUSGUHNFMVCK-OAQYLSRUSA-N	-2	0	486.477	3.026	1	30	in-vivo	JGEFRL
N#Cc1c(N)nc(-c2cc(Cl)ccc2[O-])cc1-c1cccc(NC(=O)[C@H](O)CCC(=O)[O-])c1	ZINC000013488186	562968182	/nfs/dbraw/zinc/96/81/82/562968182.db2.gz	FUAMFAUGWIALLA-HXUWFJFHSA-N	-2	0	466.881	3.393	1	30		JGEFRL
N#Cc1ccc([O-])c(-c2cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)c1	ZINC000014956782	563007661	/nfs/dbraw/zinc/00/76/61/563007661.db2.gz	MGVLXIYJTNHUAZ-CQSZACIVSA-N	-2	0	485.456	3.107	1	30		JGEFRL
CCCCCCCOc1c(OC)cc(CN(CCN(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])cc1OC	ZINC000043706219	563170985	/nfs/dbraw/zinc/17/09/85/563170985.db2.gz	HDOMCUCZYPZMJY-UHFFFAOYSA-N	-3	0	484.546	3.004	1	30		JGEFRL
CCO[C@H](Cc1ccc(OCC#CCOc2ccc(C[C@@H](OCC)C(=O)[O-])cc2)cc1)C(=O)[O-]	ZINC000038471981	563134764	/nfs/dbraw/zinc/13/47/64/563134764.db2.gz	UGFPTNGFIHAJIG-DNQXCXABSA-N	-2	0	470.518	3.212	1	30		JGEFRL
CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cn2)c1)c1c([O-])c2c(oc1=O)CCC2	ZINC000013759636	562989302	/nfs/dbraw/zinc/98/93/02/562989302.db2.gz	GDEOHSJOOBUKGL-QGZVFWFLSA-N	-2	0	451.504	3.443	1	30		JGEFRL
O=C([O-])c1ccccc1C(=O)NCCOC(=S)[N-]c1ccc(I)cc1	ZINC000013644804	562980588	/nfs/dbraw/zinc/98/05/88/562980588.db2.gz	WFKJIKUXIOTYAM-UHFFFAOYSA-N	-2	0	470.288	3.353	1	30		JGEFRL
C#CCN(Cc1ccc2nc(C)ccc2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013726046	562984802	/nfs/dbraw/zinc/98/48/02/562984802.db2.gz	ISTRUGLUDXBBDX-QHCPKHFHSA-N	-2	0	459.502	3.231	1	30		JGEFRL
N#Cc1ccc([O-])c(-c2cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c3nc4cc(C(N)=[NH2+])ccc4[nH]3)c2O)c1	ZINC000014956787	563007625	/nfs/dbraw/zinc/00/76/25/563007625.db2.gz	MGVLXIYJTNHUAZ-AWEZNQCLSA-N	-2	0	485.456	3.107	1	30		JGEFRL
COc1c(/C=N/CC/N=C/c2c([O-])cc3oc(C)cc(=O)c3c2OC)c([O-])cc2oc(C)cc(=O)c21	ZINC000049072379	563201455	/nfs/dbraw/zinc/20/14/55/563201455.db2.gz	PJILSHDDBFZDKE-NXMZODBASA-N	-2	0	492.484	3.483	1	30		JGEFRL
C#CCN(Cc1ccc2nc(N)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001546864	562921108	/nfs/dbraw/zinc/92/11/08/562921108.db2.gz	YOXMRAIRGIPQCC-NRFANRHFSA-N	-2	0	494.935	3.158	1	30		JGEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=S)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013820641	562997561	/nfs/dbraw/zinc/99/75/61/562997561.db2.gz	HCLAXTGTDDPCJP-NRFANRHFSA-N	-2	0	492.557	3.288	1	30		JGEFRL
N#Cc1c(N)nc(-c2cc(Cl)ccc2[O-])cc1-c1cccc(NC(=O)[C@@H](O)CCC(=O)[O-])c1	ZINC000013488185	562968159	/nfs/dbraw/zinc/96/81/59/562968159.db2.gz	FUAMFAUGWIALLA-FQEVSTJZSA-N	-2	0	466.881	3.393	1	30		JGEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=S)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028094364	563055760	/nfs/dbraw/zinc/05/57/60/563055760.db2.gz	HCLAXTGTDDPCJP-OAQYLSRUSA-N	-2	0	492.557	3.288	1	30		JGEFRL
C#CCN(Cc1ccc2nc(C)cc(OC)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013726050	562984815	/nfs/dbraw/zinc/98/48/15/562984815.db2.gz	MSCWBOSYPSZDME-QHCPKHFHSA-N	-2	0	489.528	3.239	1	30		JGEFRL
CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cn2)c1)c1c([O-])c2c(oc1=O)CCC2	ZINC000013759634	562989329	/nfs/dbraw/zinc/98/93/29/562989329.db2.gz	GDEOHSJOOBUKGL-KRWDZBQOSA-N	-2	0	451.504	3.443	1	30		JGEFRL