smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(C(=O)OCC[NH+](C)C)cc2)C1=O	ZINC000008819316	553154076	/nfs/dbraw/zinc/15/40/76/553154076.db2.gz	VYNZTZGQCIZZAD-PGMHBOJBSA-N	1	0	513.641	3.644	40	10		KHCBRO
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(C[NH+]2CCN(c3cccc(C)c3)CC2)c(O)c(OC)c1	ZINC000020477507	553657437	/nfs/dbraw/zinc/65/74/37/553657437.db2.gz	BEBXBGDGKIMEAQ-UHFFFAOYSA-N	1	0	535.641	3.612	40	10		KHCBRO
COc1ccc(N2CC[NH+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4CCc3ccccc3)CC2)cc1	ZINC000097986808	554025780	/nfs/dbraw/zinc/02/57/80/554025780.db2.gz	DHYZJKSYRYYNIF-UHFFFAOYSA-N	1	0	593.732	3.557	40	10		KHCBRO
CC(NCCN1CCN(C(=O)C(C)C)CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1	ZINC000100079855	554206471	/nfs/dbraw/zinc/20/64/71/554206471.db2.gz	HQABAESNPYASFX-GFMRDNFCSA-N	1	0	516.671	3.711	40	10		KHCBRO
COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)OCC[NH+](C)C)cc3)C2=O)cc1	ZINC000101005894	554553956	/nfs/dbraw/zinc/55/39/56/554553956.db2.gz	OCOYRVKDGQAUBD-XLNRJJMWSA-N	1	0	555.678	3.812	40	10		KHCBRO
C[NH+](C)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1	ZINC000101006133	554554194	/nfs/dbraw/zinc/55/41/94/554554194.db2.gz	UHUHQHPOPHBQID-JCMHNJIXSA-N	1	0	541.651	3.754	40	10		KHCBRO
COc1ccc2c(c1)[C@@]1(C(=O)N2C)N(C)C[C@@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccccc1)C2=O	ZINC000101345548	554737143	/nfs/dbraw/zinc/73/71/43/554737143.db2.gz	YVZIMSNIGZLLKR-FAQZDJIUSA-N	1	0	530.675	3.790	40	10		KHCBRO
COc1ccc(N2CC[NH+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(C)cc3)CC2)cc1	ZINC000101531178	554794780	/nfs/dbraw/zinc/79/47/80/554794780.db2.gz	RYYQUTSAOHZMFA-UHFFFAOYSA-N	1	0	593.732	3.671	40	10		KHCBRO
COc1ccc(N2CC[NH+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(F)cc3)CC2)cc1	ZINC000101531485	554794730	/nfs/dbraw/zinc/79/47/30/554794730.db2.gz	MJHQXPOTJXIJPF-UHFFFAOYSA-N	1	0	597.695	3.501	40	10		KHCBRO
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(C[NH+]2CCN(c3ccccc3Cl)CC2)c(O)c(OC)c1	ZINC000103538127	555437130	/nfs/dbraw/zinc/43/71/30/555437130.db2.gz	WFFQDNZLNVKWOD-UHFFFAOYSA-N	1	0	556.059	3.957	40	10		KHCBRO
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(O)c(OC)c1	ZINC000103538136	555437088	/nfs/dbraw/zinc/43/70/88/555437088.db2.gz	REVQTKQSEBTHSZ-UHFFFAOYSA-N	1	0	556.059	3.957	40	10		KHCBRO
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(O)c(OC)c1	ZINC000103538146	555437168	/nfs/dbraw/zinc/43/71/68/555437168.db2.gz	VEWYRZXXOBJPRJ-UHFFFAOYSA-N	1	0	556.059	3.957	40	10		KHCBRO
O=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](CCCO)CC2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1	ZINC000103761631	555471697	/nfs/dbraw/zinc/47/16/97/555471697.db2.gz	QWBPJTCGHVBEIP-UHFFFAOYSA-N	1	0	571.659	3.848	40	10		KHCBRO
Cc1cccc(C)c1N(Cc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1)S(C)(=O)=O	ZINC000222691854	571385049	/nfs/dbraw/zinc/38/50/49/571385049.db2.gz	CRCFXHRGCWBSNR-UHFFFAOYSA-N	1	0	520.699	3.951	40	10		KHCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(N2CCOCC2)cc1	ZINC000223255114	571451361	/nfs/dbraw/zinc/45/13/61/571451361.db2.gz	KMNZBWQMQWKICY-KAYWLYCHSA-N	1	0	504.704	3.860	40	10		KHCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(N2CCOCC2)cc1	ZINC000223255158	571451388	/nfs/dbraw/zinc/45/13/88/571451388.db2.gz	KMNZBWQMQWKICY-SXOMAYOGSA-N	1	0	504.704	3.860	40	10		KHCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(N2CCOCC2)cc1	ZINC000223255204	571451370	/nfs/dbraw/zinc/45/13/70/571451370.db2.gz	KMNZBWQMQWKICY-RRPNLBNLSA-N	1	0	504.704	3.860	40	10		KHCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(N2CCOCC2)cc1	ZINC000223255260	571451375	/nfs/dbraw/zinc/45/13/75/571451375.db2.gz	KMNZBWQMQWKICY-SVBPBHIXSA-N	1	0	504.704	3.860	40	10		KHCBRO
Cc1ccc(C)c(N(Cc2ccc(C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)cc2)S(C)(=O)=O)c1	ZINC000223610498	571513253	/nfs/dbraw/zinc/51/32/53/571513253.db2.gz	NCBNRRGLYMPFGR-UHFFFAOYSA-N	1	0	520.699	3.951	40	10		KHCBRO
COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1OC	ZINC000225479538	571849994	/nfs/dbraw/zinc/84/99/94/571849994.db2.gz	OYMBHCXWMNSWLE-MOHJPFBDSA-N	1	0	520.655	3.604	40	10		KHCBRO
C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccc(Cl)cc3)cc2)CC1	ZINC000225794183	572069957	/nfs/dbraw/zinc/06/99/57/572069957.db2.gz	JWHOGSOFECJAMV-UHFFFAOYSA-N	1	0	543.114	3.995	40	10		KHCBRO
C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3Cl)cc2)CC1	ZINC000225807419	572073045	/nfs/dbraw/zinc/07/30/45/572073045.db2.gz	ACDPQIZOCRCBMU-UHFFFAOYSA-N	1	0	543.114	3.995	40	10		KHCBRO
Cc1cc2c(c3oc([C@]4(C)O[C@@H]4[C@@H]4O[C@@H]4C)cc(=O)c13)C(=O)c1c([O-])c([C@@H]3C[C@](C)([NH+](C)C)[C@H](O)[C@H](C)O3)cc([C@@H]3C[C@H]([NH+](C)C)[C@@H](O)[C@H](C)O3)c1C2=O	ZINC000256966640	572305726	/nfs/dbraw/zinc/30/57/26/572305726.db2.gz	RZOFHOWMWMTHDX-AYLNNVQISA-N	1	0	746.854	3.656	40	10	in-vitro	KHCBRO
Cc1cc2c(c3oc([C@]4(C)O[C@@H]4[C@@H]4O[C@@H]4C)cc(=O)c13)C(=O)c1c([O-])c([C@@H]3C[C@](C)([NH+](C)C)[C@H](O)[C@H](C)O3)cc([C@@H]3C[C@H]([NH+](C)C)[C@H](O)[C@@H](C)O3)c1C2=O	ZINC000256966642	572305711	/nfs/dbraw/zinc/30/57/11/572305711.db2.gz	RZOFHOWMWMTHDX-CPSWTUICSA-N	1	0	746.854	3.656	40	10	in-vitro	KHCBRO
Cc1cc2c(c3oc([C@]4(C)O[C@@H]4[C@@H]4O[C@@H]4C)cc(=O)c13)C(=O)c1c([O-])c([C@@H]3C[C@](C)([NH+](C)C)[C@H](O)[C@H](C)O3)cc([C@@H]3C[C@H]([NH+](C)C)[C@H](O)[C@H](C)O3)c1C2=O	ZINC000256966644	572305789	/nfs/dbraw/zinc/30/57/89/572305789.db2.gz	RZOFHOWMWMTHDX-NLBZLAPOSA-N	1	0	746.854	3.656	40	10	in-vitro	KHCBRO
Cc1cc2c(c3oc([C@]4(C)O[C@@H]4[C@@H]4O[C@@H]4C)cc(=O)c13)C(=O)c1c([O-])c([C@@H]3C[C@](C)([NH+](C)C)[C@H](O)[C@H](C)O3)cc([C@@H]3C[C@H]([NH+](C)C)[C@@H](O)[C@@H](C)O3)c1C2=O	ZINC000256966646	572305699	/nfs/dbraw/zinc/30/56/99/572305699.db2.gz	RZOFHOWMWMTHDX-WSBQRAEJSA-N	1	0	746.854	3.656	40	10	in-vitro	KHCBRO
Cc1ccc(O)c(C[N@@H+]2CCO[C@](COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)c1	ZINC000257218968	572308297	/nfs/dbraw/zinc/30/82/97/572308297.db2.gz	DFBAFBBPUWHETD-MUUNZHRXSA-N	1	0	517.066	3.994	40	10		KHCBRO
Cc1ccc(O)c(C[N@@H+]2CCO[C@@](COc3cc(C)c(Cl)c(C)c3)(CC(=O)N3CCC(O)CC3)C2)c1	ZINC000257218969	572308302	/nfs/dbraw/zinc/30/83/02/572308302.db2.gz	DFBAFBBPUWHETD-NDEPHWFRSA-N	1	0	517.066	3.994	40	10		KHCBRO
CC1=NN(c2ccc(Br)cc2C)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CC[NH+](C)CC1	ZINC000408526128	572156914	/nfs/dbraw/zinc/15/69/14/572156914.db2.gz	AAOJXFOSOVHCIX-LGMDPLHJSA-N	1	0	524.423	3.810	40	10		KHCBRO
CC1=NN(c2ccc(Br)c(C)c2C)C(=O)C1=CNc1cc2c(cc1N1CC[NH+](C)CC1)n(C)c(=O)n2C	ZINC000408527673	572161379	/nfs/dbraw/zinc/16/13/79/572161379.db2.gz	GEXLWOULUKEDBA-CYVLTUHYSA-N	1	0	566.504	3.727	40	10		KHCBRO
CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1cc2[nH]c(=O)[nH]c2cc1N1CC[NH+](C)CC1	ZINC000408532451	572179611	/nfs/dbraw/zinc/17/96/11/572179611.db2.gz	MTFUCEZJGUUIAG-LGMDPLHJSA-N	1	0	510.396	3.501	40	10		KHCBRO
CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=CNc1cc2c(cc1N1CC[NH+](C)CC1)n(C)c(=O)n2C	ZINC000408532962	572181529	/nfs/dbraw/zinc/18/15/29/572181529.db2.gz	NLGXMDYMTAJVSR-VKAVYKQESA-N	1	0	528.444	3.654	40	10		KHCBRO
C[NH+]1CCN(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3Br)C2=O)CC1	ZINC000408535473	572188717	/nfs/dbraw/zinc/18/87/17/572188717.db2.gz	SVFFIOSXCILKBA-HMMYKYKNSA-N	1	0	527.463	3.631	40	10		KHCBRO
CC1=NN(c2cccc3ccccc32)C(=O)C1=CNc1cc2c(cc1N1CC[NH+](C)CC1)n(C)c(=O)n2C	ZINC000408537340	572194270	/nfs/dbraw/zinc/19/42/70/572194270.db2.gz	ZZPIQHCSTAVLOD-PYCFMQQDSA-N	1	0	509.614	3.501	40	10		KHCBRO
C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)CC1	ZINC000409008543	1066665131	/nfs/dbraw/zinc/66/51/31/1066665131.db2.gz	XPIWVEYNXOTVSN-UHFFFAOYSA-N	1	0	511.538	3.930	40	10		KHCBRO