smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NN3CCOCC3)cc2)cc1	ZINC000028521534	563066436	/nfs/dbraw/zinc/06/64/36/563066436.db2.gz	OEDPCKCFVPMFTP-UHFFFAOYSA-N	-1	1	471.586	1.080	1	30		JDEFMM
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NCCN3CCOCC3)cc2)cc1	ZINC000028523977	563067017	/nfs/dbraw/zinc/06/70/17/563067017.db2.gz	LFNRSHPJKHNCCY-UHFFFAOYSA-N	-1	1	499.640	1.165	1	30		JDEFMM
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)[N-]S(=O)(=O)c3ccccc3)CC2)nc1C	ZINC000034637183	563114236	/nfs/dbraw/zinc/11/42/36/563114236.db2.gz	HZWVJSZPVJHIRF-UHFFFAOYSA-N	-1	1	457.512	1.863	1	30		JDEFMM
CCOC(=O)c1cc(C#N)c(N2CCN(C([O-])=NS(=O)(=O)c3ccccc3)CC2)nc1C	ZINC000034637183	563114237	/nfs/dbraw/zinc/11/42/37/563114237.db2.gz	HZWVJSZPVJHIRF-UHFFFAOYSA-N	-1	1	457.512	1.863	1	30		JDEFMM
CC(C)c1ccc(CCNS(=O)(=O)c2cc(/C(N)=N/O)ccc2O)c(OCC(=O)[O-])c1	ZINC000040864201	563150799	/nfs/dbraw/zinc/15/07/99/563150799.db2.gz	MXXXNWCIAYMPGU-UHFFFAOYSA-N	-1	1	451.501	1.595	1	30		JDEFMM
CC(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12	ZINC000004475285	562933441	/nfs/dbraw/zinc/93/34/41/562933441.db2.gz	NOVCVIHKUSKQHJ-SFGRBYKHSA-N	-1	1	456.495	1.529	1	30		JDEFMM
C=CCn1c(=O)n([C@H]2CN(C(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c2nc(N)[n-]c(=O)c21	ZINC000027107282	563040471	/nfs/dbraw/zinc/04/04/71/563040471.db2.gz	KDIUKYVCJUEEOH-VQTJNVASSA-N	-1	1	488.548	1.636	1	30		JDEFMM
CCOC(=O)c1cc(C#N)c(N2CC(NC(=O)[N-]S(=O)(=O)Cc3ccccc3)C2)nc1C	ZINC000034845657	563116840	/nfs/dbraw/zinc/11/68/40/563116840.db2.gz	WWDNTQYRTZSERA-UHFFFAOYSA-N	-1	1	457.512	1.661	1	30		JDEFMM
CCOC(=O)c1cc(C#N)c(N2CC(NC([O-])=NS(=O)(=O)Cc3ccccc3)C2)nc1C	ZINC000034845657	563116842	/nfs/dbraw/zinc/11/68/42/563116842.db2.gz	WWDNTQYRTZSERA-UHFFFAOYSA-N	-1	1	457.512	1.661	1	30		JDEFMM
C=CCn1c(=O)n([C@@H]2CN(C(c3ccccc3)c3ccccc3)C[C@H](CO)O2)c2nc(N)[n-]c(=O)c21	ZINC000040698174	563147461	/nfs/dbraw/zinc/14/74/61/563147461.db2.gz	KDIUKYVCJUEEOH-UXHICEINSA-N	-1	1	488.548	1.636	1	30		JDEFMM
CC(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3C(=O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12	ZINC000008034247	562938664	/nfs/dbraw/zinc/93/86/64/562938664.db2.gz	NOVCVIHKUSKQHJ-GMASTSJYSA-N	-1	1	456.495	1.529	1	30		JDEFMM
Nc1n[nH]c(CCCNOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)[O-])C2CCCC2)n1	ZINC000040480342	563144502	/nfs/dbraw/zinc/14/45/02/563144502.db2.gz	VBISDDNVVAKSFD-GOSISDBHSA-N	-1	1	493.609	1.152	1	30		JDEFMM
C=CCn1c(=O)n([C@H]2CN(C(c3ccccc3)c3ccccc3)C[C@H](CO)O2)c2nc(N)[n-]c(=O)c21	ZINC000040698176	563147467	/nfs/dbraw/zinc/14/74/67/563147467.db2.gz	KDIUKYVCJUEEOH-WOJBJXKFSA-N	-1	1	488.548	1.636	1	30		JDEFMM
C#CC[N@H+](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2nc(C)[nH]c(=O)c2c1	ZINC000013824153	562998117	/nfs/dbraw/zinc/99/81/17/562998117.db2.gz	HGAWRGWSWYHPST-QFIPXVFZSA-N	-1	1	490.516	1.915	1	30		JDEFMM
C#CC[N@@H+](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2nc(C)[nH]c(=O)c2c1	ZINC000013824153	562998119	/nfs/dbraw/zinc/99/81/19/562998119.db2.gz	HGAWRGWSWYHPST-QFIPXVFZSA-N	-1	1	490.516	1.915	1	30		JDEFMM
C#CC[N@H+](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2nc(N)[nH]c(=O)c2c1	ZINC000026658987	563032656	/nfs/dbraw/zinc/03/26/56/563032656.db2.gz	ZFUGOWHVJNSHFU-HXUWFJFHSA-N	-1	1	491.504	1.189	1	30		JDEFMM
C#CC[N@@H+](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2nc(N)[nH]c(=O)c2c1	ZINC000026658987	563032657	/nfs/dbraw/zinc/03/26/57/563032657.db2.gz	ZFUGOWHVJNSHFU-HXUWFJFHSA-N	-1	1	491.504	1.189	1	30		JDEFMM
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000029319971	563100151	/nfs/dbraw/zinc/10/01/51/563100151.db2.gz	PKNLKUIBYZNXPS-JBACZVJFSA-N	-1	1	466.563	1.490	1	30		JDEFMM
C=C(C)[C@H]1O[C@@H](Oc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c2OC)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000059588402	560082661	/nfs/dbraw/zinc/08/26/61/560082661.db2.gz	JWKKDHRXWNLKKZ-RSBOXOOMSA-N	-1	1	456.447	1.937	1	30	biogenic,in-vitro	JDEFMM
C=CCn1c(=O)n([C@@H]2CN(C(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c2nc(N)[n-]c(=O)c21	ZINC000027107279	563040454	/nfs/dbraw/zinc/04/04/54/563040454.db2.gz	KDIUKYVCJUEEOH-PMACEKPBSA-N	-1	1	488.548	1.636	1	30		JDEFMM
C#CCN(Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2[nH+]c(N)nc(N)c2c1	ZINC000027521065	563044937	/nfs/dbraw/zinc/04/49/37/563044937.db2.gz	ZNUANCVWUTXVHL-LJQANCHMSA-N	-1	1	476.493	1.482	1	30		JDEFMM
C#CC[N@H+](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2nc(N)[nH]c(=O)c2c1	ZINC000013824151	562998160	/nfs/dbraw/zinc/99/81/60/562998160.db2.gz	ZFUGOWHVJNSHFU-FQEVSTJZSA-N	-1	1	491.504	1.189	1	30		JDEFMM
C#CC[N@@H+](Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2nc(N)[nH]c(=O)c2c1	ZINC000013824151	562998161	/nfs/dbraw/zinc/99/81/61/562998161.db2.gz	ZFUGOWHVJNSHFU-FQEVSTJZSA-N	-1	1	491.504	1.189	1	30		JDEFMM
CC(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@@H]12	ZINC000008582293	562939673	/nfs/dbraw/zinc/93/96/73/562939673.db2.gz	NOVCVIHKUSKQHJ-HNEXFPMRSA-N	-1	1	456.495	1.529	1	30		JDEFMM
C#CC[N@H+](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2nc(C)[nH]c(=O)c2c1	ZINC000026654252	563032299	/nfs/dbraw/zinc/03/22/99/563032299.db2.gz	HGAWRGWSWYHPST-JOCHJYFZSA-N	-1	1	490.516	1.915	1	30		JDEFMM
C#CC[N@@H+](Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2nc(C)[nH]c(=O)c2c1	ZINC000026654252	563032300	/nfs/dbraw/zinc/03/23/00/563032300.db2.gz	HGAWRGWSWYHPST-JOCHJYFZSA-N	-1	1	490.516	1.915	1	30		JDEFMM
O=C([O-])CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1	ZINC000026674658	563033563	/nfs/dbraw/zinc/03/35/63/563033563.db2.gz	KZEKZKWYENEHMN-JYFHCDHNSA-N	-1	1	499.571	1.743	1	30		JDEFMM
C#CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2[nH+]c(N)nc(N)c2c1	ZINC000027521063	563044962	/nfs/dbraw/zinc/04/49/62/563044962.db2.gz	ZNUANCVWUTXVHL-IBGZPJMESA-N	-1	1	476.493	1.482	1	30		JDEFMM