smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCSC1=C(SCCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H]5OC[C@@H]2N53)[N@@H+]4C)C1=O	ZINC000043100448	563167068	/nfs/dbraw/zinc/16/70/68/563167068.db2.gz	VNRNXGNHLYUMTB-STTGECPGSA-N	0	2	478.636	2.519	1	30		JFEFLN
CCCSC1=C(SCCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H]5OC[C@@H]2N53)[N@H+]4C)C1=O	ZINC000043100448	563167069	/nfs/dbraw/zinc/16/70/69/563167069.db2.gz	VNRNXGNHLYUMTB-STTGECPGSA-N	0	2	478.636	2.519	1	30		JFEFLN
C=CCN(c1cc(O)c2c(c(C)cn2S(=O)(=O)c2ccccc2)c1[N+](=O)[O-])S(C)(=O)=O	ZINC000006004764	562936195	/nfs/dbraw/zinc/93/61/95/562936195.db2.gz	ZHCXIPBCTWDMAE-UHFFFAOYSA-N	0	2	465.509	2.753	1	30		JFEFLN
CSc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#CC[NH+]3CCOCC3)C(=O)[O-])cc2)cc1	ZINC000013862471	563002898	/nfs/dbraw/zinc/00/28/98/563002898.db2.gz	XZFOATQBCODVSR-JOCHJYFZSA-N	0	2	474.604	2.533	1	30		JFEFLN
CC1(C)C/C(=N\NC(N)=[NH2+])c2cc([N-]S(=O)(=O)c3c(Cl)nc4sccn43)ccc21	ZINC000045299177	563185290	/nfs/dbraw/zinc/18/52/90/563185290.db2.gz	ISGDPEUKCJJRFI-WSDLNYQXSA-N	0	2	451.965	2.718	1	30		JFEFLN
CC(C)[C@H]1C(=O)C(C(=O)C=CC=CC=CC=CC=C[C@@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	ZINC000100773592	574418597	/nfs/dbraw/zinc/41/85/97/574418597.db2.gz	UIINQEVAMDOHAP-FKMYSPMYSA-N	0	2	455.551	2.951	1	30	endogenous,in-man	JFEFLN
C=CCOc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1S(=O)(=O)NC(=S)NC	ZINC000040631794	563147042	/nfs/dbraw/zinc/14/70/42/563147042.db2.gz	YSHKZHZVQVTAQP-UHFFFAOYSA-N	0	2	498.026	2.669	1	30		JFEFLN
CC1(C)C/C(=N\NC2=NCCN2)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn43)ccc21	ZINC000045320921	563188164	/nfs/dbraw/zinc/18/81/64/563188164.db2.gz	JBJUKRZJHBFMFH-ZVHZXABRSA-N	0	2	478.003	2.784	1	30		JFEFLN
Cc1cc(O)c2c(=O)c(C=NCCN=Cc3c(O)cc4oc(C)cc(O)c-4c3=O)c(O)cc-2o1	ZINC000049072476	563201477	/nfs/dbraw/zinc/20/14/77/563201477.db2.gz	BMCOAKZTSIJYSU-ZZULHHKVSA-N	0	2	464.430	2.877	1	30		JFEFLN
CC(C)[C@@H]1C(=O)C(C(=O)C=CC=CC=CC=CC=C[C@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	ZINC000100773601	574418601	/nfs/dbraw/zinc/41/86/01/574418601.db2.gz	UIINQEVAMDOHAP-AYRAPNMASA-N	0	2	455.551	2.951	1	30	endogenous,in-man	JFEFLN
CC(C)SC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H]5OC[C@@H]2N53)[N@@H+]4C)C1=O	ZINC000043100621	563167094	/nfs/dbraw/zinc/16/70/94/563167094.db2.gz	XALNAOCJVSHOCV-TUHOXISRSA-N	0	2	478.636	2.516	1	30		JFEFLN
CC(C)SC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H]5OC[C@@H]2N53)[N@H+]4C)C1=O	ZINC000043100621	563167095	/nfs/dbraw/zinc/16/70/95/563167095.db2.gz	XALNAOCJVSHOCV-TUHOXISRSA-N	0	2	478.636	2.516	1	30		JFEFLN
CC(C)[C@@H]1C(=O)C(C(=O)C=CC=CC=CC=CC=C[C@@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	ZINC000100773594	574418593	/nfs/dbraw/zinc/41/85/93/574418593.db2.gz	UIINQEVAMDOHAP-KOZUBBIMSA-N	0	2	455.551	2.951	1	30	endogenous,in-man	JFEFLN
CCCCNC(O)=NS(=O)(=O)c1ccc(-n2nc(-c3ccc(OC)cc3)ccc2=O)cc1	ZINC000043120205	563167370	/nfs/dbraw/zinc/16/73/70/563167370.db2.gz	NZIIWOHLHTVRGL-UHFFFAOYSA-N	0	2	456.524	2.901	1	30		JFEFLN
O=S(=O)(N=C(O)NC1CCCCC1)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1	ZINC000040423089	563142184	/nfs/dbraw/zinc/14/21/84/563142184.db2.gz	TUHOKINPVPLRLK-UHFFFAOYSA-N	0	2	465.597	2.733	1	30		JFEFLN
CC(C)SC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H]5OC[C@@H]2N53)[N@@H+]4C)C1=O	ZINC000043100617	563167073	/nfs/dbraw/zinc/16/70/73/563167073.db2.gz	XALNAOCJVSHOCV-STTGECPGSA-N	0	2	478.636	2.516	1	30		JFEFLN
CC(C)SC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@H]5OC[C@@H]2N53)[N@H+]4C)C1=O	ZINC000043100617	563167074	/nfs/dbraw/zinc/16/70/74/563167074.db2.gz	XALNAOCJVSHOCV-STTGECPGSA-N	0	2	478.636	2.516	1	30		JFEFLN
CC(C)[C@H]1C(=O)C(C(=O)C=CC=CC=CC=CC=C[C@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	ZINC000100773597	574418618	/nfs/dbraw/zinc/41/86/18/574418618.db2.gz	UIINQEVAMDOHAP-OBMBETILSA-N	0	2	455.551	2.951	1	30	endogenous,in-man	JFEFLN
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)[C@H](Cc3ccc(I)o3)S2)cc1	ZINC000028888556	563085101	/nfs/dbraw/zinc/08/51/01/563085101.db2.gz	JIHIAXKXXJUGSL-LBPRGKRZSA-N	0	2	476.317	2.712	1	30		JFEFLN
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)C(Cc3ccc(I)o3)S2)cc1	ZINC000028888556	563085102	/nfs/dbraw/zinc/08/51/02/563085102.db2.gz	JIHIAXKXXJUGSL-LBPRGKRZSA-N	0	2	476.317	2.712	1	30		JFEFLN
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)[C@@H](Cc3ccc(I)o3)S2)cc1	ZINC000028888552	563085116	/nfs/dbraw/zinc/08/51/16/563085116.db2.gz	JIHIAXKXXJUGSL-GFCCVEGCSA-N	0	2	476.317	2.712	1	30		JFEFLN
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)C(Cc3ccc(I)o3)S2)cc1	ZINC000028888552	563085117	/nfs/dbraw/zinc/08/51/17/563085117.db2.gz	JIHIAXKXXJUGSL-GFCCVEGCSA-N	0	2	476.317	2.712	1	30		JFEFLN
CN(C)S(=O)(=O)c1c(F)ccc(NC(=NC#N)Nc2ccccc2Br)c1O	ZINC000036143848	563122750	/nfs/dbraw/zinc/12/27/50/563122750.db2.gz	OTUJIXWHVZRCBM-UHFFFAOYSA-N	0	2	456.297	2.905	1	30		JFEFLN
C=CCO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1	ZINC000049068614	563200974	/nfs/dbraw/zinc/20/09/74/563200974.db2.gz	ZFQJGLNBFLQEJP-OPEKNORGSA-N	0	2	481.488	2.538	1	30		JFEFLN
CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#CC[NH+]3CCOCC3)C(=O)[O-])cc2)cc1	ZINC000013862470	563002905	/nfs/dbraw/zinc/00/29/05/563002905.db2.gz	XZFOATQBCODVSR-QFIPXVFZSA-N	0	2	474.604	2.533	1	30		JFEFLN
CCCSC1=C(SCCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H]5OC[C@@H]2N53)[N@@H+]4C)C1=O	ZINC000043100452	563167101	/nfs/dbraw/zinc/16/71/01/563167101.db2.gz	VNRNXGNHLYUMTB-TUHOXISRSA-N	0	2	478.636	2.519	1	30		JFEFLN
CCCSC1=C(SCCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)[O-])C[C@@H]([C@@H]5OC[C@@H]2N53)[N@H+]4C)C1=O	ZINC000043100452	563167102	/nfs/dbraw/zinc/16/71/02/563167102.db2.gz	VNRNXGNHLYUMTB-TUHOXISRSA-N	0	2	478.636	2.519	1	30		JFEFLN