smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(NS(C)(=O)=O)ccc1Nc1c2sc3ccccc3c2[nH+]c2ccccc21	ZINC000000575713	562918120	/nfs/dbraw/zinc/91/81/20/562918120.db2.gz	QSPODLXGBQJJBJ-UHFFFAOYSA-N	1	1	449.557	5.726	1	5		IKBFMO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2oc3ccccc3c2[nH+]c2ccccc21	ZINC000003775360	562937686	/nfs/dbraw/zinc/93/76/86/562937686.db2.gz	INEDLSYPUJJSPA-UHFFFAOYSA-N	1	1	433.489	5.258	1	5		IKBFMO
O=[N+]([O-])c1ccc2c(c1)nc(Cc1ccc(Cl)cc1)n2C[C@@H]1CCC[N@H+]2CCCC[C@H]12	ZINC000005544525	562944139	/nfs/dbraw/zinc/94/41/39/562944139.db2.gz	JEPXPZWLLINUPA-PGRDOPGGSA-N	1	1	438.959	5.453	1	5		IKBFMO
C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2c1ncc(-c2cccc([N+](=O)[O-])c2)s1	ZINC000014978598	563017258	/nfs/dbraw/zinc/01/72/58/563017258.db2.gz	WUFOGTRCLDMXRM-RYTRXMBJSA-N	1	1	439.968	6.106	1	5		IKBFMO
O=[N+]([O-])c1cccc(CN2CCC[N@@H+](CCC(c3ccccc3)c3ccccc3)CC2)c1	ZINC000028392310	563054479	/nfs/dbraw/zinc/05/44/79/563054479.db2.gz	FODHMRWFYGYHFP-UHFFFAOYSA-N	1	1	429.564	5.325	1	5		IKBFMO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2c([nH+]c3ccccc31)c1ccccc1n2C	ZINC000028756188	563063408	/nfs/dbraw/zinc/06/34/08/563063408.db2.gz	NGABKONFHXSHDH-UHFFFAOYSA-N	1	1	446.532	5.003	1	5		IKBFMO
c1ccn2c(c1)[nH+]c(-c1c3ccccc3cc3ccccc31)c2NC12CC3CC(CC(C3)C1)C2	ZINC000095562452	563182654	/nfs/dbraw/zinc/18/26/54/563182654.db2.gz	FMBHMJYDYVKWNN-UHFFFAOYSA-N	1	1	443.594	7.688	1	5		IKBFMO
COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CC[N@@H+]([C@H]1C=CCCC1)C3	ZINC000095578165	563186626	/nfs/dbraw/zinc/18/66/26/563186626.db2.gz	LDHPSQHMFPPXRA-KRWDZBQOSA-N	1	1	433.548	5.494	1	5		IKBFMO
CCCC[N@H+]1CCc2c3cc(OC)c(OC)c(OC)c3c3cc(OC)c(OC)cc3c2C1	ZINC000095579347	563186993	/nfs/dbraw/zinc/18/69/93/563186993.db2.gz	ZTFBMBZRHGOXIF-UHFFFAOYSA-N	1	1	439.552	5.194	1	5		IKBFMO
C[N@H+]1CCCC[C@H]1Cn1cc(C(=O)c2ccc([N+](=O)[O-])c3ccccc23)c2ccccc21	ZINC000013672846	563000153	/nfs/dbraw/zinc/00/01/53/563000153.db2.gz	HKTOILNOPHRIQF-SFHVURJKSA-N	1	1	427.504	5.418	1	5		IKBFMO
O=[N+]([O-])c1ccc2c(c1)nc(Cc1ccc(Cl)cc1)n2C[C@@H]1CCC[N@H+]2CCCC[C@@H]12	ZINC000005544528	562944101	/nfs/dbraw/zinc/94/41/01/562944101.db2.gz	JEPXPZWLLINUPA-AVRDEDQJSA-N	1	1	438.959	5.453	1	5		IKBFMO
C[N@H+]1CCCC[C@@H]1Cn1cc(C(=O)c2ccc([N+](=O)[O-])c3ccccc23)c2ccccc21	ZINC000013672844	563000148	/nfs/dbraw/zinc/00/01/48/563000148.db2.gz	HKTOILNOPHRIQF-GOSISDBHSA-N	1	1	427.504	5.418	1	5		IKBFMO
O=[N+]([O-])c1ccccc1CN1CCC[N@@H+](CCC(c2ccccc2)c2ccccc2)CC1	ZINC000028368215	563053697	/nfs/dbraw/zinc/05/36/97/563053697.db2.gz	LOXPNTICDIDTBU-UHFFFAOYSA-N	1	1	429.564	5.325	1	5		IKBFMO
Cc1ccccc1C[N@@H+](C)CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O	ZINC000028640681	563060195	/nfs/dbraw/zinc/06/01/95/563060195.db2.gz	RKGSMPSZTMTTKP-UHFFFAOYSA-N	1	1	443.587	6.716	1	5		IKBFMO
O=[N+]([O-])c1ccc(Oc2ccc3c(c2)[C@@]24CCCC[C@@]2(O)[C@@H](C3)[N@H+](CC2CCC2)CC4)cc1	ZINC000040425435	563103066	/nfs/dbraw/zinc/10/30/66/563103066.db2.gz	CYIZZYZUVWCYBV-KWXIBIRDSA-N	1	1	448.563	5.361	1	5		IKBFMO
O=[N+]([O-])c1ccc(CN2CCC[N@@H+](CCC(c3ccccc3)c3ccccc3)CC2)cc1	ZINC000096305495	563197414	/nfs/dbraw/zinc/19/74/14/563197414.db2.gz	VHFIEAAZWKLLSS-UHFFFAOYSA-N	1	1	429.564	5.325	1	5		IKBFMO
C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2c1ncc(-c2ccc([N+](=O)[O-])cc2)s1	ZINC000014978595	563017284	/nfs/dbraw/zinc/01/72/84/563017284.db2.gz	YTNASRCFNXLDGR-HIUFNZKISA-N	1	1	439.968	6.106	1	5		IKBFMO
CC(C)(C)Nc1c(-c2c3ccccc3cc3ccccc32)[nH+]c2ccc(Br)cn21	ZINC000095562410	563182670	/nfs/dbraw/zinc/18/26/70/563182670.db2.gz	XYCDUJXUFRPFRE-UHFFFAOYSA-N	1	1	444.376	7.281	1	5		IKBFMO
C/C=C1/C[N+]2(C)CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1CC1=NCCc2c3ccccc3[nH]c21	ZINC000085979402	717137475	/nfs/dbraw/zinc/13/74/75/717137475.db2.gz	OUOZWGQULDYCFD-MPMWDDIASA-N	1	1	449.622	6.095	1	5		IKBFMO
C[N@@H+](CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1	ZINC000028641089	563060276	/nfs/dbraw/zinc/06/02/76/563060276.db2.gz	JUEPMIFCYDBLJZ-UHFFFAOYSA-N	1	1	429.560	6.408	1	5	in-vivo	IKBFMO
C[N@@H+](CCCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1	ZINC000028641091	563060288	/nfs/dbraw/zinc/06/02/88/563060288.db2.gz	QDZBIUGFNUHGNM-UHFFFAOYSA-N	1	1	443.587	6.798	1	5	in-vivo	IKBFMO
O=[N+]([O-])c1ccc(SC(=S)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1	ZINC000095573780	563185151	/nfs/dbraw/zinc/18/51/51/563185151.db2.gz	DIEIWNOFBIIDTA-UHFFFAOYSA-N	1	1	449.601	5.379	1	5		IKBFMO
CN(CCCNc1cc[nH+]c2cc(Cl)ccc12)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000035190744	563089481	/nfs/dbraw/zinc/08/94/81/563089481.db2.gz	ULKZVYWIEFLPMU-UHFFFAOYSA-N	1	1	433.295	5.024	1	5		IKBFMO
COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CC[N@@H+](Cc1ccccc1)C3	ZINC000095560032	563182035	/nfs/dbraw/zinc/18/20/35/563182035.db2.gz	FUKVADLKNXJUSB-UHFFFAOYSA-N	1	1	443.543	5.586	1	5		IKBFMO
COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CC[N@H+](Cc1ccccc1)C3	ZINC000095560032	563182037	/nfs/dbraw/zinc/18/20/37/563182037.db2.gz	FUKVADLKNXJUSB-UHFFFAOYSA-N	1	1	443.543	5.586	1	5		IKBFMO
CC(C)(C)CC(C)(C)Nc1c(-c2cc3cccc4ccc5cccc2c5c43)[nH+]c2ccccn21	ZINC000095562023	563182602	/nfs/dbraw/zinc/18/26/02/563182602.db2.gz	MXNYDSXAKCSLEX-UHFFFAOYSA-N	1	1	445.610	8.525	1	5		IKBFMO
COc1cc2c3cc(OC)c(OC)cc3c3c(c2cc1OC)CC[N@@H+]([C@@H]1C=CCCC1)C3	ZINC000095578166	563186600	/nfs/dbraw/zinc/18/66/00/563186600.db2.gz	LDHPSQHMFPPXRA-QGZVFWFLSA-N	1	1	433.548	5.494	1	5		IKBFMO