smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O	ZINC000004217603	561694531	/nfs/dbraw/zinc/69/45/31/561694531.db2.gz	ZHAGGRWTJXROKV-SMIHKQSGSA-N	0	1	505.575	1.085	10	0	in-man	KDAEMN
Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1	ZINC000004475248	560198484	/nfs/dbraw/zinc/19/84/84/560198484.db2.gz	MWIASLNTAGRGGA-KNZHSQOXSA-N	0	1	554.779	1.520	10	0	in-vitro	KDAEMN
Cc1ccccc1N1CCN(S(=O)(=O)C[C@@]23CC[C@@H](C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1	ZINC000006199057	552570440	/nfs/dbraw/zinc/57/04/40/552570440.db2.gz	MWIASLNTAGRGGA-NTPMPWFXSA-N	0	1	554.779	1.520	10	0	in-vivo	KDAEMN
CC(=O)OC[C@H]1O[C@H](Oc2ccccc2-c2nnc(C)[nH]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000008756473	553135919	/nfs/dbraw/zinc/13/59/19/553135919.db2.gz	RWNFLHGSTOGXTJ-VZWAGXQNSA-N	0	1	505.480	1.242	10	0		KDAEMN
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2-c2nnc(C)[nH]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000008756477	553135930	/nfs/dbraw/zinc/13/59/30/553135930.db2.gz	RWNFLHGSTOGXTJ-ZFVIQDPVSA-N	0	1	505.480	1.242	10	0		KDAEMN
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000014951622	561746234	/nfs/dbraw/zinc/74/62/34/561746234.db2.gz	XIJHWXXXIMEHKW-LAJGZZDBSA-N	0	1	571.678	1.193	10	0		KDAEMN
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1	ZINC000014951640	560227555	/nfs/dbraw/zinc/22/75/55/560227555.db2.gz	XIJHWXXXIMEHKW-UNFRKHOWSA-N	0	1	571.678	1.193	10	0	in-vitro	KDAEMN
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1	ZINC000014951646	561746261	/nfs/dbraw/zinc/74/62/61/561746261.db2.gz	ZEXLJFNSKAHNFH-ZVVXMFRTSA-N	0	1	610.715	1.675	10	0		KDAEMN
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN1CCN(C)CC1)OCCO3	ZINC000022010625	561758920	/nfs/dbraw/zinc/75/89/20/561758920.db2.gz	RVFGKBWWUQOIOU-NDEPHWFRSA-N	0	1	518.570	1.598	10	0	investigational	KDAEMN
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000027184002	561842080	/nfs/dbraw/zinc/84/20/80/561842080.db2.gz	PJAMNQXPYIKTPE-KRCBVYEFSA-N	0	1	599.732	1.810	10	0	in-vivo	KDAEMN
O=C(NCCN1CCCCC1)c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCC(c2ccccc2)c2ccccc2)n1	ZINC000029127007	561999409	/nfs/dbraw/zinc/99/94/09/561999409.db2.gz	ZNUJAZSDJXSBIG-YVIFWTNJSA-N	0	1	601.708	1.898	10	0		KDAEMN
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc32)O[C@H]1[C@@H](O)CO	ZINC000030729594	562036043	/nfs/dbraw/zinc/03/60/43/562036043.db2.gz	YBZRLMLGUBIIDN-DKOJYIQKSA-N	0	1	621.780	1.503	10	0	in-vitro	KDAEMN
CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc32)O[C@H]1[C@H](O)CO	ZINC000030729598	562036106	/nfs/dbraw/zinc/03/61/06/562036106.db2.gz	YBZRLMLGUBIIDN-RVVDOEBZSA-N	0	1	621.780	1.503	10	0	in-vitro	KDAEMN
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C	ZINC000049772019	562678551	/nfs/dbraw/zinc/67/85/51/562678551.db2.gz	QCOGLDHTESFSPY-BFLUDPMCSA-N	0	1	707.773	1.694	10	0		KDAEMN
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4N(C)C3)C(=O)N12	ZINC000056871298	554351003	/nfs/dbraw/zinc/35/10/03/554351003.db2.gz	NESVMZOPWPCFAU-ZPRCMDFASA-N	0	1	547.656	1.794	10	0	in-vitro	KDAEMN
Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](C)NC(=O)CNC(=O)OCc3ccccc3)ccc12	ZINC000071788400	553638820	/nfs/dbraw/zinc/63/88/20/553638820.db2.gz	PUURKLXXNPHIFZ-MBSDFSHPSA-N	0	1	574.594	1.922	10	0		KDAEMN
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CC2)n1	ZINC000077286411	553658506	/nfs/dbraw/zinc/65/85/06/553658506.db2.gz	VISODKZTPPZNOJ-RTCYWULBSA-N	0	1	664.141	1.230	10	0	in-vitro	KDAEMN
C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000077291821	553659339	/nfs/dbraw/zinc/65/93/39/553659339.db2.gz	CXZPBEVCAUGOGC-JZPTXXQUSA-N	0	1	615.687	1.440	10	0	in-vitro	KDAEMN
C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000077291824	553659360	/nfs/dbraw/zinc/65/93/60/553659360.db2.gz	CXZPBEVCAUGOGC-NWJKDWQISA-N	0	1	615.687	1.440	10	0	in-vitro	KDAEMN
CN1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000114583264	562828349	/nfs/dbraw/zinc/82/83/49/562828349.db2.gz	XCGSFFUVFURLIX-PZBACHEASA-N	0	1	581.673	1.991	10	0		KDAEMN
CN1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000140461690	562833089	/nfs/dbraw/zinc/83/30/89/562833089.db2.gz	XCGSFFUVFURLIX-CQVSQEAVSA-N	0	1	581.673	1.991	10	0	in-vitro	KDAEMN
[NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000150351358	571462126	/nfs/dbraw/zinc/46/21/26/571462126.db2.gz	LQMBVWCQWFEPFK-DKBYMCRTSA-N	0	1	827.100	1.304	10	0	in-vitro	KDAEMN
CSCC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)[O-]	ZINC000150383277	562843374	/nfs/dbraw/zinc/84/33/74/562843374.db2.gz	VQBTUIJFUPRJOH-RSQZODEZSA-N	0	1	857.113	1.786	10	0		KDAEMN
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000150666541	562849010	/nfs/dbraw/zinc/84/90/10/562849010.db2.gz	QSBGWDDCOJYQGY-UBFUHMFGSA-N	0	1	774.920	1.187	10	0		KDAEMN
CN1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000248066686	572253136	/nfs/dbraw/zinc/25/31/36/572253136.db2.gz	XCGSFFUVFURLIX-ISZDLKGVSA-N	0	1	581.673	1.991	10	0		KDAEMN
CN1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000248066695	572253092	/nfs/dbraw/zinc/25/30/92/572253092.db2.gz	XCGSFFUVFURLIX-SWWUCEMWSA-N	0	1	581.673	1.991	10	0	in-vitro	KDAEMN