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)c1c(C)c2c(cc1OC)cc1c(c2O)C(=O)[C@]2(O)C(=O)C=C(OC)[C@@H](O)[C@]2(O)C1=O	ZINC000004097281	560194547	/nfs/dbraw/zinc/19/45/47/560194547.db2.gz	ULHJWHCSSAEMLW-UEVCKROQSA-N	0	0	472.402	-0.036	10	30	in-vitro	JBEERN
CS[C@]12C[C@H]3C(=O)C=C[C@@H](O)[C@@H]3N1C(=O)[C@@]1(SC)C[C@H]3C(=O)C=C[C@@H](O)[C@@H]3N1C2=O	ZINC000004098782	560196107	/nfs/dbraw/zinc/19/61/07/560196107.db2.gz	FWPMSYUTOOUASJ-GFIYPFTLSA-N	0	0	450.538	-0.448	10	30	in-vitro	JBEERN
CO/N=C(\C(=O)N[C@@H]1C(=O)N(OCC(=O)OCC(=O)OC(C)(C)C)[C@H]1C)c1csc(N)n1	ZINC000004216409	562932776	/nfs/dbraw/zinc/93/27/76/562932776.db2.gz	QPWVHJDIDXILDG-SSUKDTCJSA-N	0	0	471.492	-0.392	10	30	in-man	JBEERN
N#Cc1ccc(C(=O)N2CCN(C(=O)c3cnccn3)[C@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1	ZINC000005414603	291429088	/nfs/dbraw/zinc/42/90/88/291429088.db2.gz	BHNGKSQHXDYSJH-HKUYNNGSSA-N	0	0	461.482	-0.290	10	30		JBEERN
CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)CC(=O)C(=O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O	ZINC000008221333	291423950	/nfs/dbraw/zinc/42/39/50/291423950.db2.gz	WRBGCYVAJRRQKP-STDAJNJZSA-N	0	0	494.537	-0.151	10	30	biogenic,in-vitro	JBEERN
CC1CC(=O)C(=O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](OC(=O)CC(C)(C)O)[C@H]5[C@@H](C)[C@H]4O	ZINC000008221365	560207832	/nfs/dbraw/zinc/20/78/32/560207832.db2.gz	BASHMUPTLJHSQJ-ZGXGNEARSA-N	0	0	494.537	-0.151	10	30	biogenic,in-vitro	JBEERN
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)CC(=O)[C@@]3(C)C[C@H]12	ZINC000008234278	291419307	/nfs/dbraw/zinc/41/93/07/291419307.db2.gz	GUDGKGBWXIZDPA-ZOWPBZTMSA-N	0	0	468.499	-0.135	10	30	biogenic,in-vitro	JBEERN
COC(=O)c1c(C)c2c(cc1O)cc1c(c2O)C(=O)[C@]2(O)C(=O)C=C(OC)[C@@H](O)[C@]2(O)C1=O	ZINC000014722028	560224952	/nfs/dbraw/zinc/22/49/52/560224952.db2.gz	DFURSAVCHZIKSU-STZQEDGTSA-N	0	0	458.375	-0.339	10	30	in-vitro	JBEERN
O=C(NCCN1CCOCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc4c(c3)OCO4)S[C@@H]21	ZINC000020504135	526318741	/nfs/dbraw/zinc/31/87/41/526318741.db2.gz	LSKSUQCYKPGAKT-AQQQZIQISA-N	0	0	464.544	-0.334	10	30		JBEERN
Cc1ccc(C(=O)N[C@H](C=O)[C@@H](C)O)c2nc3c(C(=O)N[C@H](C=O)[C@@H](C)O)c(N)c(=O)c(C)c-3oc12	ZINC000022055376	526210772	/nfs/dbraw/zinc/21/07/72/526210772.db2.gz	DOQZSDAWXRCISW-QHSBEEBCSA-N	0	0	498.492	-0.152	10	30	in-vitro	JBEERN
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC000027523120	291424212	/nfs/dbraw/zinc/42/42/12/291424212.db2.gz	YDWODLQEUPYKGJ-LZFWDZGBSA-N	0	0	480.466	-0.429	10	30	biogenic,in-vitro	JBEERN
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C)C(C)C)C(=O)[O-]	ZINC000027991934	563054016	/nfs/dbraw/zinc/05/40/16/563054016.db2.gz	JEBJIPQVWIPQAG-XUXIUFHCSA-N	0	0	450.627	-0.152	10	30		JBEERN
CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	ZINC000032107253	556418439	/nfs/dbraw/zinc/41/84/39/556418439.db2.gz	HXSMWXPXAUPRAJ-VYIWNADRSA-N	0	0	459.473	-0.004	10	30		JBEERN
COC(=O)N1CCC(CC#Cc2nc3c(ncn3[C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c(N)n2)CC1	ZINC000035953249	563121542	/nfs/dbraw/zinc/12/15/42/563121542.db2.gz	SQJXTUJMBYVDBB-RQXXJAGISA-N	0	0	499.528	-0.474	10	30	investigational	JBEERN
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(N)=C1C2=O	ZINC000077271336	569705253	/nfs/dbraw/zinc/70/52/53/569705253.db2.gz	MTKKGPNRTNKQIP-KVUCHLLUSA-N	0	0	456.499	-0.413	10	30	in-vitro	JBEERN
CCCCCCCC(=O)OC[C@@H](O)[C@H](OC)[C@@H]1OC(C(=O)[O-])=C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O	ZINC000077301750	569705802	/nfs/dbraw/zinc/70/58/02/569705802.db2.gz	UKTIJASCFRNWCB-JCZGSWPSSA-N	0	0	472.539	-0.010	10	30	in-vitro	JBEERN
C=CCOc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000077319587	519074831	/nfs/dbraw/zinc/07/48/31/519074831.db2.gz	RMZFRBMLGRPGRN-LSCFUAHRSA-N	0	0	465.419	-0.410	10	30	in-vitro	JBEERN
O=S(=O)(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)Oc1c[nH]c2ccc(Br)cc12	ZINC000100057838	569752148	/nfs/dbraw/zinc/75/21/48/569752148.db2.gz	XKWPLJWXDRZILS-MBJXGIAVSA-N	0	0	454.251	-0.630	10	30		JBEERN
N#C[C@@H]1CCCN1C(=O)C[NH2+][C@@]12C[C@H]3C[C@@H](C1)C[C@](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)(C3)C2	ZINC000103600073	569836536	/nfs/dbraw/zinc/83/65/36/569836536.db2.gz	PSIDBGKCTWXOHS-VUHWNEFDSA-N	0	0	479.530	-0.909	10	30	in-vitro	JBEERN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2[C@H]1SC=C(C[N+]1(C)CCCC1)[C@@H]2C(=O)[O-])c1csc(N)n1	ZINC000575417914	717184372	/nfs/dbraw/zinc/18/43/72/717184372.db2.gz	LTBQHFIZHIYVJB-LBBGZOILSA-O	0	0	481.580	0.053	10	30		JBEERN