smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1	ZINC000014954404	561746942	/nfs/dbraw/zinc/74/69/42/561746942.db2.gz	QRBIRSCLEVEODD-VSKRKVRLSA-N	1	3	549.701	1.839	1	30		KDEFHO
CN[C@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1	ZINC000014954412	561746934	/nfs/dbraw/zinc/74/69/34/561746934.db2.gz	YNHVSTZIXAQDDS-BDTNDASRSA-N	1	3	567.691	1.978	1	30		KDEFHO
CN[C@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1	ZINC000014954416	561746947	/nfs/dbraw/zinc/74/69/47/561746947.db2.gz	YNHVSTZIXAQDDS-VSKRKVRLSA-N	1	3	567.691	1.978	1	30		KDEFHO
CNC1(C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c2nc3ccccc3s2)CCCCC1	ZINC000014954489	561746984	/nfs/dbraw/zinc/74/69/84/561746984.db2.gz	PGNYFNNGKFDODI-MOPGFXCFSA-N	1	3	527.695	1.931	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@@H](O)c1nc2ccccc2s1	ZINC000014954596	561747158	/nfs/dbraw/zinc/74/71/58/561747158.db2.gz	AVOZCLSHEAQFBI-HYVLGVRCSA-N	1	3	551.717	1.690	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2[nH]1	ZINC000014954621	561747118	/nfs/dbraw/zinc/74/71/18/561747118.db2.gz	DPKBODMBRLVNFI-ZRBLBEILSA-N	1	3	532.649	1.106	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2[nH]1	ZINC000014954627	561747146	/nfs/dbraw/zinc/74/71/46/561747146.db2.gz	DPKBODMBRLVNFI-ZLNRFVROSA-N	1	3	532.649	1.106	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2n1C	ZINC000014954635	561747160	/nfs/dbraw/zinc/74/71/60/561747160.db2.gz	QMYCSIPHSWKVGL-AKFKNWHVSA-N	1	3	546.676	1.116	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2o1	ZINC000014954639	561747131	/nfs/dbraw/zinc/74/71/31/561747131.db2.gz	DSRYOPYBUYZKDD-BDTNDASRSA-N	1	3	533.633	1.371	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2c(s1)CCCC2	ZINC000014954678	561747109	/nfs/dbraw/zinc/74/71/09/561747109.db2.gz	PACZQPQCHDGDJM-BDTNDASRSA-N	1	3	553.733	1.565	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2c(s1)CCCC2	ZINC000014954682	561747154	/nfs/dbraw/zinc/74/71/54/561747154.db2.gz	PACZQPQCHDGDJM-VSKRKVRLSA-N	1	3	553.733	1.565	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(OC)cc2s1	ZINC000014954695	561747113	/nfs/dbraw/zinc/74/71/13/561747113.db2.gz	AWDHQUNSUCYGTH-ZRBLBEILSA-N	1	3	579.727	1.848	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(OC)cc2s1	ZINC000014954700	561747172	/nfs/dbraw/zinc/74/71/72/561747172.db2.gz	AWDHQUNSUCYGTH-ZLNRFVROSA-N	1	3	579.727	1.848	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(O)cc2s1	ZINC000014954704	561747176	/nfs/dbraw/zinc/74/71/76/561747176.db2.gz	VYEGWKYQXSFSSO-BDTNDASRSA-N	1	3	565.700	1.545	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(O)cc2s1	ZINC000014954709	561747134	/nfs/dbraw/zinc/74/71/34/561747134.db2.gz	VYEGWKYQXSFSSO-VSKRKVRLSA-N	1	3	565.700	1.545	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(F)cc2s1	ZINC000014954717	561747238	/nfs/dbraw/zinc/74/72/38/561747238.db2.gz	AHPOLLQLTFYHDQ-VSKRKVRLSA-N	1	3	567.691	1.978	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(CO)cc2s1	ZINC000014954721	561747254	/nfs/dbraw/zinc/74/72/54/561747254.db2.gz	JOZFYQFQVKXWOD-ZRBLBEILSA-N	1	3	579.727	1.331	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(CO)cc2s1	ZINC000014954725	561747300	/nfs/dbraw/zinc/74/73/00/561747300.db2.gz	JOZFYQFQVKXWOD-ZLNRFVROSA-N	1	3	579.727	1.331	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(C(=O)OC)cc2s1	ZINC000014954742	561747296	/nfs/dbraw/zinc/74/72/96/561747296.db2.gz	MFMDLRMWDRKSBV-ZLNRFVROSA-N	1	3	607.737	1.626	1	30		KDEFHO
CN(C)CCCN1CCN(C2=C(CN3CCN(CCC[NH+](C)C)CC3)C(=O)c3ccccc3C2=O)CC1	ZINC000022941756	561761073	/nfs/dbraw/zinc/76/10/73/561761073.db2.gz	FQAPIEMZIBPHAH-UHFFFAOYSA-N	1	3	510.727	1.458	1	30		KDEFHO
CCCC[S+](CCCC)Cc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2	ZINC000026252728	561774343	/nfs/dbraw/zinc/77/43/43/561774343.db2.gz	FHSRSIBVJUBJES-UIOOFZCWSA-O	1	3	617.837	1.808	1	30		KDEFHO
COC(=O)[C@H](Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12)NC(=O)[C@@H](N)CCCNC(N)=[NH2+]	ZINC000026821981	561821382	/nfs/dbraw/zinc/82/13/82/561821382.db2.gz	GQZQAJBNKMLYQV-ROUUACIJSA-N	1	3	527.607	1.686	1	30		KDEFHO
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000027405844	561855457	/nfs/dbraw/zinc/85/54/57/561855457.db2.gz	HBBDNILILOBVKM-UVUUWJHSSA-N	1	3	726.751	1.378	1	30		KDEFHO
CCC(COC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C)[N+](=O)[O-]	ZINC000027901744	561891036	/nfs/dbraw/zinc/89/10/36/561891036.db2.gz	QXUKSRAROPVYLK-MAUKXSAKSA-N	1	3	508.601	1.205	1	30		KDEFHO
CCC(COC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C)[N+](=O)[O-]	ZINC000027901758	561891088	/nfs/dbraw/zinc/89/10/88/561891088.db2.gz	QXUKSRAROPVYLK-CRAIPNDOSA-N	1	3	508.601	1.205	1	30		KDEFHO
CCC(COC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C)[N+](=O)[O-]	ZINC000027901764	561891066	/nfs/dbraw/zinc/89/10/66/561891066.db2.gz	QXUKSRAROPVYLK-YJBOKZPZSA-N	1	3	508.601	1.205	1	30		KDEFHO
CCC(COC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C)[N+](=O)[O-]	ZINC000027901766	561891056	/nfs/dbraw/zinc/89/10/56/561891056.db2.gz	QXUKSRAROPVYLK-QAPCUYQASA-N	1	3	508.601	1.205	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)c1nc2ccccc2s1	ZINC000028116783	561903932	/nfs/dbraw/zinc/90/39/32/561903932.db2.gz	AVOZCLSHEAQFBI-KHUIQGCPSA-N	1	3	551.717	1.690	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc(C(=O)NCCc2ccccc2)cs1	ZINC000028117100	561903930	/nfs/dbraw/zinc/90/39/30/561903930.db2.gz	NUZPYXWXEQRGQT-WEWMWRJBSA-N	1	3	646.818	1.658	1	30		KDEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc(C(=O)NCCc2ccccc2)cs1	ZINC000028117107	561903914	/nfs/dbraw/zinc/90/39/14/561903914.db2.gz	NUZPYXWXEQRGQT-SLQPCKNISA-N	1	3	646.818	1.658	1	30		KDEFHO
COc1ccc([C@@H](O)CN(C)Cc2ccccc2)cc1CC[S@@+](C)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000028260432	561912053	/nfs/dbraw/zinc/91/20/53/561912053.db2.gz	RQCIHAVPEVJXRN-PBEAWCBISA-N	1	3	611.745	1.624	1	30		KDEFHO
COc1ccc([C@H](O)CN(C)Cc2ccccc2)cc1CC[S@@+](C)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000028260441	561912030	/nfs/dbraw/zinc/91/20/30/561912030.db2.gz	RQCIHAVPEVJXRN-VPNKWXGCSA-N	1	3	611.745	1.624	1	30		KDEFHO
NC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1	ZINC000029135725	562004559	/nfs/dbraw/zinc/00/45/59/562004559.db2.gz	NHCYVPYZNFHZFB-PLJDCMBSSA-N	1	3	720.875	1.670	1	30		KDEFHO
Cc1oc([C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](N)CN)nc1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1	ZINC000029397884	562019079	/nfs/dbraw/zinc/01/90/79/562019079.db2.gz	AYKLXLKHNRTGOK-ORYMTKCHSA-N	1	3	748.905	1.732	1	30		KDEFHO
Cc1oc([C@H](Cc2ccc(F)cc2)NC(=O)[C@H](N)CN)nc1C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1	ZINC000029397888	562019127	/nfs/dbraw/zinc/01/91/27/562019127.db2.gz	AYKLXLKHNRTGOK-BHSUFKTOSA-N	1	3	748.905	1.732	1	30		KDEFHO
CCCCCCCCCCCCCC[NH2+]C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1	ZINC000036352018	562059663	/nfs/dbraw/zinc/05/96/63/562059663.db2.gz	NZSSUHPFQJXYCA-WBSGOERWSA-N	1	3	584.755	1.266	1	30		KDEFHO
CC(C)(Cc1ccc(NC(=O)CCCNC(=O)C[N+](C)(C)C)cc1)[NH2+]C[C@H](O)c1ccc([O-])c2c1OCC(=O)N2	ZINC000049745488	562673921	/nfs/dbraw/zinc/67/39/21/562673921.db2.gz	LBHBNLPSDBCGLA-QHCPKHFHSA-O	1	3	556.684	1.909	1	30		KDEFHO
CC(C)(Cc1ccc(NC(=O)CCCNC(=O)C[N+](C)(C)C)cc1)[NH2+]C[C@@H](O)c1ccc([O-])c2c1OCC(=O)N2	ZINC000049745490	562673890	/nfs/dbraw/zinc/67/38/90/562673890.db2.gz	LBHBNLPSDBCGLA-HSZRJFAPSA-O	1	3	556.684	1.909	1	30		KDEFHO
CCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CO)C(=O)OCC[NH3+])cc1	ZINC000049841638	562688519	/nfs/dbraw/zinc/68/85/19/562688519.db2.gz	MXPPNAFYWJHCND-DTXPUJKBSA-N	1	3	682.823	1.700	1	30		KDEFHO
CCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)OCC[NH3+])cc1	ZINC000049841638	562688518	/nfs/dbraw/zinc/68/85/18/562688518.db2.gz	MXPPNAFYWJHCND-DTXPUJKBSA-N	1	3	682.823	1.700	1	30		KDEFHO
CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)N2CCNCC2)[C@@H](CCCNC(N)=[NH2+])C1=O	ZINC000049942273	562695417	/nfs/dbraw/zinc/69/54/17/562695417.db2.gz	BZEWEHPSOMSRJV-RWSKJCERSA-N	1	3	644.796	1.246	1	30		KDEFHO
CN1CCN(c2nc3ccc(/N=C/N4CCN(CCC[NH+](C)C)CC4)cc3nc2N2CCN(C)CC2)CC1	ZINC000053257324	562696911	/nfs/dbraw/zinc/69/69/11/562696911.db2.gz	YEHNVAQTPAQUSV-BYNJWEBRSA-N	1	3	522.746	1.363	1	30		KDEFHO
C[C@H](O)C[NH2+][C@H](CC[C@H]1C#CC[C@@H]2C[C@](C)(CCN2)[NH2+]C[C@](O)(CC(=O)[O-])CC[C@H](CO)C1)C[C@@H]1CC[C@@H](O)[C@H](C)N1	ZINC000085487989	560075993	/nfs/dbraw/zinc/07/59/93/560075993.db2.gz	YYSCVGDPRPUSGT-RQQDGFOVSA-N	1	3	594.838	1.105	1	30	biogenic,in-vitro	KDEFHO
C[C@H](O)C[NH2+][C@H](CC[C@H]1C#CC[C@@H]2C[C@@](C)(CCN2)[NH2+]C[C@](O)(CC(=O)[O-])CCCC1)C[C@@H]1CC[C@@H](O)[C@H](C)N1	ZINC000085488038	560075817	/nfs/dbraw/zinc/07/58/17/560075817.db2.gz	LKYQDFZQJBQCHN-IIFZOBAISA-N	1	3	564.812	1.887	1	30	biogenic,in-vitro	KDEFHO
CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OCCNC(N)=[NH2+])c(C3CC[NH2+]CC3)c([O-])c1C2=O	ZINC000085593327	291691666	/nfs/dbraw/zinc/69/16/66/291691666.db2.gz	DMKDKXPJKJCRMN-AJQYAZBVSA-N	1	3	744.798	1.727	1	30	biogenic,in-vitro	KDEFHO
CNCOc1c2cc(c3c1O[C@H](O)[C@@H](CCNC(=[NH2+])NCC(C)C)C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OCO)c1C#CC2	ZINC000085626402	291706874	/nfs/dbraw/zinc/70/68/74/291706874.db2.gz	GFAIAOOSHKBNRY-CDLSOSGVSA-N	1	3	652.789	1.890	1	30	biogenic,in-vitro	KDEFHO
CNCOc1c2cc(c3c1O[C@H](O)[C@@H](CCNC(N)=[NH2+])C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626506	291706876	/nfs/dbraw/zinc/70/68/76/291706876.db2.gz	YABMSHUWDWRDCU-AZMCGESQSA-N	1	3	580.682	1.283	1	30	biogenic,in-vitro	KDEFHO
CNCOc1c2cc3c4c1OC[C@@H](C4)[C@@H](CNC(N)=[NH2+])CC#C[C@@H](C3)[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626549	291706883	/nfs/dbraw/zinc/70/68/83/291706883.db2.gz	MVLUVEBFIUWREG-BEGHHWOZSA-N	1	3	600.716	1.824	1	30	biogenic,in-vitro	KDEFHO
CNCOc1c2cc(c3c1OC[C@H](CCNC(N)=[NH2+])C3)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626573	291706880	/nfs/dbraw/zinc/70/68/80/291706880.db2.gz	DTNJAGFAEUGONA-NTKDMRAZSA-N	1	3	564.683	1.964	1	30	biogenic,in-vitro	KDEFHO
CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cs1	ZINC000095608862	562783754	/nfs/dbraw/zinc/78/37/54/562783754.db2.gz	SPYDGWRGOGYFJA-ORYMTKCHSA-N	1	3	792.983	1.722	1	30		KDEFHO
CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@H](CC2CCCCC2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cs1	ZINC000095609761	562783985	/nfs/dbraw/zinc/78/39/85/562783985.db2.gz	SPYDGWRGOGYFJA-MBEDZMRZSA-N	1	3	792.983	1.722	1	30		KDEFHO
CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cs1	ZINC000095615351	562787269	/nfs/dbraw/zinc/78/72/69/562787269.db2.gz	PSDGNFVSAAVMHR-ORYMTKCHSA-N	1	3	808.982	1.427	1	30		KDEFHO
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC[NH2+]CCCC[NH2+]CCCN)C1=O)O2	ZINC000101581658	562811300	/nfs/dbraw/zinc/81/13/00/562811300.db2.gz	OOYIOROCYGSJDF-IHHLNYCESA-N	1	3	528.650	1.857	1	30		KDEFHO