smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NCCC[C@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(=O)c1nccs1	ZINC000003814057	561682742	/nfs/dbraw/zinc/68/27/42/561682742.db2.gz	OXNRBEMASLTOMU-KRWDZBQOSA-N	1	0	545.647	0.878	10	0		KCAERO
CN(CCc1ccccc1)C(=O)CNC(=O)[C@@H](CC[S@@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	ZINC000015721564	553534652	/nfs/dbraw/zinc/53/46/52/553534652.db2.gz	WLERTHCRZKXZSG-LCNOMFLQSA-N	1	0	502.637	0.333	10	0		KCAERO
CN(CCc1ccccc1)C(=O)CNC(=O)[C@@H](CC[S@](C)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	ZINC000015721567	553534732	/nfs/dbraw/zinc/53/47/32/553534732.db2.gz	WLERTHCRZKXZSG-DQIFHGCKSA-N	1	0	502.637	0.333	10	0		KCAERO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000028707608	553843716	/nfs/dbraw/zinc/84/37/16/553843716.db2.gz	CAYNQHPLZNPBIO-MNUOIFNESA-N	1	0	644.737	0.048	10	0	in-vivo	KCAERO
NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1=O)C(=O)c1nccs1	ZINC000029125652	561997786	/nfs/dbraw/zinc/99/77/86/561997786.db2.gz	RCRCIDZJGYMMJX-INIZCTEOSA-N	1	0	556.070	0.260	10	0		KCAERO
CC[N@@H+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000030726592	560090822	/nfs/dbraw/zinc/09/08/22/560090822.db2.gz	BQMFTYVYHRJVMQ-JJQLKCKLSA-N	1	0	509.640	0.842	10	0	biogenic,in-vitro	KCAERO
CC[N@@H+]1C[C@]2(COC(C)=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@@H]32)[C@@H]14	ZINC000030726676	560090870	/nfs/dbraw/zinc/09/08/70/560090870.db2.gz	STJQAAPRZLERIZ-JJQLKCKLSA-N	1	0	509.640	0.842	10	0	biogenic,in-vitro	KCAERO
NC(=[NH2+])NCCC[C@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C(=O)c1nccs1	ZINC000064528402	562707300	/nfs/dbraw/zinc/70/73/00/562707300.db2.gz	OWESYYYFYGKROZ-OALUTQOASA-N	1	0	563.706	0.575	10	0		KCAERO
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000071788351	553638608	/nfs/dbraw/zinc/63/86/08/553638608.db2.gz	QDSRMRPAGMXZLU-UDIDDNNKSA-N	1	0	604.778	0.639	10	0		KCAERO
CSCC[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000072127664	562725744	/nfs/dbraw/zinc/72/57/44/562725744.db2.gz	DBKRFGCAWGMRSR-KEOOTSPTSA-N	1	0	664.874	0.299	10	0		KCAERO
CSCC[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000072128875	562726389	/nfs/dbraw/zinc/72/63/89/562726389.db2.gz	MWFSJYBCBLUSQK-XLIKFSOKSA-N	1	0	698.891	0.495	10	0		KCAERO
NC(=S)NCCC[C@H]([NH3+])C(=O)NCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	ZINC000072130428	553641741	/nfs/dbraw/zinc/64/17/41/553641741.db2.gz	GIJQEPFARCQTRP-CIEVZJJWSA-N	1	0	614.883	0.732	10	0	in-vitro	KCAERO
C[N@H+](CCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1	ZINC000072131560	553643139	/nfs/dbraw/zinc/64/31/39/553643139.db2.gz	WETMONLFOJVEKD-UHFFFAOYSA-N	1	0	597.759	0.691	10	0	in-vitro	KCAERO
O=C(CCO[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1	ZINC000077293478	553660286	/nfs/dbraw/zinc/66/02/86/553660286.db2.gz	JEOGEDBYVNQFDA-OFOQQJIRSA-N	1	0	500.592	0.891	10	0	in-vitro	KCAERO
O=C(CCO[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1	ZINC000077293483	553660252	/nfs/dbraw/zinc/66/02/52/553660252.db2.gz	JEOGEDBYVNQFDA-AFTJIJFZSA-N	1	0	500.592	0.891	10	0	in-vitro	KCAERO
O=C(CCO[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1	ZINC000077293487	553660297	/nfs/dbraw/zinc/66/02/97/553660297.db2.gz	JEOGEDBYVNQFDA-UIPNDDLNSA-N	1	0	500.592	0.891	10	0	in-vitro	KCAERO
O=C(CCO[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1	ZINC000077293492	553660268	/nfs/dbraw/zinc/66/02/68/553660268.db2.gz	JEOGEDBYVNQFDA-JSLVBRCRSA-N	1	0	500.592	0.891	10	0	in-vitro	KCAERO
CC1(C)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](OCC(CO[C@H]3[C@@H]4CO[C@@H](O4)[C@H]4OC(C)(C)O[C@H]43)[NH2+]CCCCO)[C@H]2O1	ZINC000077293543	553660306	/nfs/dbraw/zinc/66/03/06/553660306.db2.gz	SNSVSWBVHRUWFW-NLSYZJCRSA-N	1	0	531.599	0.038	10	0	in-vitro	KCAERO
CC1(C)O[C@H]2[C@H](O1)[C@@H]1OC[C@@H](O1)[C@H]2OCC(CO[C@H]1[C@@H]2CO[C@@H](O2)[C@H]2OC(C)(C)O[C@H]21)[NH2+]CCCCO	ZINC000077293545	553660225	/nfs/dbraw/zinc/66/02/25/553660225.db2.gz	SNSVSWBVHRUWFW-CFZGVBPQSA-N	1	0	531.599	0.038	10	0	in-vitro	KCAERO
COC(=O)[C@H]1O[C@@H](Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)[N@H+](CC3CC3)CC[C@]425)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077311532	553662635	/nfs/dbraw/zinc/66/26/35/553662635.db2.gz	YNIGHJDOOLBUBT-PPJWXUBYSA-N	1	0	657.669	0.892	10	0	in-vitro	KCAERO
CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000085427011	553681704	/nfs/dbraw/zinc/68/17/04/553681704.db2.gz	HMDCCIDELXBHNH-KSEFBTEXSA-N	1	0	823.034	0.871	10	0		KCAERO
CC(C)C[N@@H+]1C[C@@H](O)CNS(=O)(=O)c2ccc(N3CCOCC3)cc2OC[C@@]2(C[C@@H](O)[C@@H](O)C2)C1	ZINC000108318016	571423281	/nfs/dbraw/zinc/42/32/81/571423281.db2.gz	UNXUZAVXAWMKBF-JCUDRXCFSA-N	1	0	513.657	0.015	10	0		KCAERO