smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCC([NH+]3CCCCC3)CC2)cc1	ZINC000033254032	521208954	/nfs/dbraw/zinc/20/89/54/521208954.db2.gz	MUJJBTLIRPSTFG-UHFFFAOYSA-N	-1	1	487.622	4.039	10	0		JIAEMM
COc1ccc(Br)c(C(=O)[N-]n2c(=O)c3ccccc3nc2-c2ccc(F)cc2)c1	ZINC000020806307	195228740	/nfs/dbraw/zinc/22/87/40/195228740.db2.gz	NCDCVFJWCCFMHL-UHFFFAOYSA-N	-1	1	468.282	4.358	10	0		JIAEMM
O=C([O-])C[C@@H](c1ccccc1)c1cc(I)c(O)c(I)c1	ZINC000013529963	562972157	/nfs/dbraw/zinc/97/21/57/562972157.db2.gz	FJMKBOARJDOGRW-NSHDSACASA-N	-1	1	494.066	4.208	10	0		JIAEMM
CCCS(=O)(=O)c1nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2s1	ZINC000033299043	520547101	/nfs/dbraw/zinc/54/71/01/520547101.db2.gz	KTPUZIKOTIECMD-UHFFFAOYSA-N	-1	1	450.607	4.160	10	0		JIAEMM
C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000013949343	555658988	/nfs/dbraw/zinc/65/89/88/555658988.db2.gz	DYJJGHBRDUUNNK-GASCZTMLSA-N	-1	1	487.441	4.202	10	0		JIAEMM
COc1ccc(CN2CCCN(c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)C2=O)cc1	ZINC000034669524	569640752	/nfs/dbraw/zinc/64/07/52/569640752.db2.gz	FMFYXKRSVWRQIA-UHFFFAOYSA-N	-1	1	451.548	4.328	10	0		JIAEMM
COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3ccccc3c2[O-])CN1Cc1ccccc1C(F)(F)F	ZINC000039355178	523763717	/nfs/dbraw/zinc/76/37/17/523763717.db2.gz	RAMJOHAHYJBKNH-UTKZUKDTSA-N	-1	1	472.463	4.110	10	0		JIAEMM
O=C(NCC1CCCCC1)[C@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)C1	ZINC000021706931	195319921	/nfs/dbraw/zinc/31/99/21/195319921.db2.gz	NELDJXZSLXORRS-QFIPXVFZSA-N	-1	1	483.634	4.036	10	0		JIAEMM
CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCC(C)C)CCC3)cc2)cc1	ZINC000033277482	521217491	/nfs/dbraw/zinc/21/74/91/521217491.db2.gz	HLFLQYFPOLSFTE-UHFFFAOYSA-N	-1	1	471.623	4.420	10	0		JIAEMM
O=C([O-])C[C@H](c1ccccc1)c1cc(I)c(O)c(I)c1	ZINC000013529966	562972149	/nfs/dbraw/zinc/97/21/49/562972149.db2.gz	FJMKBOARJDOGRW-LLVKDONJSA-N	-1	1	494.066	4.208	10	0		JIAEMM
CCCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2)C1	ZINC000021707068	520656408	/nfs/dbraw/zinc/65/64/08/520656408.db2.gz	XFOUILOKLWVISP-HSZRJFAPSA-N	-1	1	497.661	4.135	10	0		JIAEMM
O=C([O-])[C@@H](CCNC(=O)OCC1c2ccccc2-c2ccccc21)NCOCc1ccccc1	ZINC000082046923	527643797	/nfs/dbraw/zinc/64/37/97/527643797.db2.gz	QVFSFTYVOHSJPU-RUZDIDTESA-N	-1	1	460.530	4.132	10	0		JIAEMM
CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(Br)cc3F)c21	ZINC000003654953	194351571	/nfs/dbraw/zinc/35/15/71/194351571.db2.gz	XSQNKVKLAFZJBV-UHFFFAOYSA-N	-1	1	492.164	4.061	10	0		JIAEMM
O=C(NCC1CCCCC1)[C@@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)C1	ZINC000021706927	195319835	/nfs/dbraw/zinc/31/98/35/195319835.db2.gz	NELDJXZSLXORRS-JOCHJYFZSA-N	-1	1	483.634	4.036	10	0		JIAEMM
COc1ccc([N-]S(=O)(=O)c2cccc(NC(=O)c3ccc(-n4nccc4C)cc3)c2)cc1	ZINC000014093995	524699014	/nfs/dbraw/zinc/69/90/14/524699014.db2.gz	RDBWGFVFEVHPFF-UHFFFAOYSA-N	-1	1	462.531	4.242	10	0		JIAEMM
C[C@H]1Oc2ccc([N-]S(=O)(=O)c3cccc(Cl)c3)cc2CN(Cc2ccccc2)C1=O	ZINC000035886823	569720657	/nfs/dbraw/zinc/72/06/57/569720657.db2.gz	OPLZPWNYRGDYBN-MRXNPFEDSA-N	-1	1	456.951	4.451	10	0		JIAEMM
CC[C@H](C)C(=O)NCc1nc(-c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)oc1C	ZINC000012246662	523834519	/nfs/dbraw/zinc/83/45/19/523834519.db2.gz	QIGICQYBDOLNGS-HNNXBMFYSA-N	-1	1	457.552	4.122	10	0		JIAEMM
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccco3)cc2)c1	ZINC000033280623	524438919	/nfs/dbraw/zinc/43/89/19/524438919.db2.gz	WDRXNUVAQYWYEQ-YFHOEESVSA-N	-1	1	455.561	4.224	10	0		JIAEMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCC(C(=O)NC4CCC(C)CC4)CC3)cc2)cc1	ZINC000013352830	555381243	/nfs/dbraw/zinc/38/12/43/555381243.db2.gz	CGWMMQKFBNBHSO-UHFFFAOYSA-N	-1	1	497.661	4.343	10	0		JIAEMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCCC2)cc1	ZINC000008686833	562953093	/nfs/dbraw/zinc/95/30/93/562953093.db2.gz	OTLSGXUBILVHRU-UHFFFAOYSA-N	-1	1	457.577	4.410	10	0	aggregator	JIAEMM
CCCCNC(=O)[C@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2)C1	ZINC000021707071	520673368	/nfs/dbraw/zinc/67/33/68/520673368.db2.gz	XFOUILOKLWVISP-QHCPKHFHSA-N	-1	1	497.661	4.135	10	0		JIAEMM
C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000013949344	555659078	/nfs/dbraw/zinc/65/90/78/555659078.db2.gz	DYJJGHBRDUUNNK-GJZGRUSLSA-N	-1	1	487.441	4.202	10	0		JIAEMM
COc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cnc2N2CCC(Cc3ccccc3)CC2)cc1	ZINC000035479651	525076742	/nfs/dbraw/zinc/07/67/42/525076742.db2.gz	DLWDUUWJBMQWQI-UHFFFAOYSA-N	-1	1	481.574	4.048	10	0		JIAEMM
CCCc1c(O)c(C(C)=O)ccc1OCCCOc1cc(NC(=O)c2nn[n-]n2)c(C)cc1Cl	ZINC000028238313	563058570	/nfs/dbraw/zinc/05/85/70/563058570.db2.gz	KOMGKDHFTYYZRF-UHFFFAOYSA-N	-1	1	487.944	4.122	10	0		JIAEMM
COCCCNC(=O)c1ccc(Sc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)nc1	ZINC000033138584	523368641	/nfs/dbraw/zinc/36/86/41/523368641.db2.gz	PQIPIYQOIQTUOR-UHFFFAOYSA-N	-1	1	492.022	4.453	10	0		JIAEMM
COc1ccc(S(=O)(=O)[N-]c2cccc(-c3nc(CNC(=O)CC(C)C)c(C)o3)c2)cc1	ZINC000012279426	525085358	/nfs/dbraw/zinc/08/53/58/525085358.db2.gz	YPNMERBHOKVYIA-UHFFFAOYSA-N	-1	1	457.552	4.122	10	0		JIAEMM
C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000013949341	555659089	/nfs/dbraw/zinc/65/90/89/555659089.db2.gz	DYJJGHBRDUUNNK-HUUCEWRRSA-N	-1	1	487.441	4.202	10	0		JIAEMM
C[C@@H]1Oc2ccc([N-]S(=O)(=O)c3cccc(Cl)c3)cc2CN(Cc2ccccc2)C1=O	ZINC000035886826	569720727	/nfs/dbraw/zinc/72/07/27/569720727.db2.gz	OPLZPWNYRGDYBN-INIZCTEOSA-N	-1	1	456.951	4.451	10	0		JIAEMM
CC[C@@H](C)C(=O)NCc1nc(-c2cccc([N-]S(=O)(=O)c3ccc(OC)cc3)c2)oc1C	ZINC000012246661	521914421	/nfs/dbraw/zinc/91/44/21/521914421.db2.gz	QIGICQYBDOLNGS-OAHLLOKOSA-N	-1	1	457.552	4.122	10	0		JIAEMM
CCn1c(CCc2cccc([N-]S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)c2)nc2ccccc21	ZINC000033275372	523182947	/nfs/dbraw/zinc/18/29/47/523182947.db2.gz	APRZDXJGMJEXEF-UHFFFAOYSA-N	-1	1	476.558	4.087	10	0		JIAEMM
CN(CCOc1cccc(C=C2SC(=O)[N-]C2=O)c1)c1ccc(OCc2ccccc2)cn1	ZINC000022051413	555866316	/nfs/dbraw/zinc/86/63/16/555866316.db2.gz	QQHXAPZOYSKUDZ-JCMHNJIXSA-N	-1	1	461.543	4.500	10	0	in-vitro	JIAEMM