smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@H]1O	ZINC000004097322	560194562	/nfs/dbraw/zinc/19/45/62/560194562.db2.gz	SBVCMDTYCKPOOK-NVWDDTSBSA-N	-2	0	565.480	-0.827	10	0	in-vitro	KBAERL
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N(C)C)O[C@@H]1COP(=O)([O-])[O-]	ZINC000004097326	560194626	/nfs/dbraw/zinc/19/46/26/560194626.db2.gz	DXFVIAQLRPNPPO-PXBBLBRZSA-N	-2	0	579.507	-0.802	10	0	in-vitro	KBAERL
CCc1c2c(nc3ccc(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc31)-c1cc([C@@](O)(CC)C(=O)[O-])c(CO)c(=O)n1C2	ZINC000004099103	561693999	/nfs/dbraw/zinc/69/39/99/561693999.db2.gz	QTDOSXMJZIEEDG-CAYKMONMSA-N	-2	0	586.550	-0.567	10	0	in-vitro	KBAERL
O=C([O-])c1nc[nH]c1C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(CCS(=O)(=O)[O-])cc3)CS[C@H]12)c1ccccc1	ZINC000004215255	561694399	/nfs/dbraw/zinc/69/43/99/561694399.db2.gz	LNZMRLHZGOBKAN-KAWPREARSA-O	-2	0	671.690	-0.264	10	0	world	KBAERL
Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CSCC(=O)N2C[C@@H](NC(=O)C3CC3)C[C@H]2C(=O)[O-])C1	ZINC000004221474	291639789	/nfs/dbraw/zinc/63/97/89/291639789.db2.gz	GFQROEFCCQIIGR-LAQRGFTBSA-N	-2	0	549.606	-0.878	10	0	biogenic	KBAERL
Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CSCC(=O)N2C[C@@H](NC(=O)c3cccn3C)C[C@H]2C(=O)[O-])C1	ZINC000004221531	291639794	/nfs/dbraw/zinc/63/97/94/291639794.db2.gz	LAXSIJHYGOGHCG-FVCZOJIISA-N	-2	0	588.643	-0.635	10	0		KBAERL
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004475125	561694946	/nfs/dbraw/zinc/69/49/46/561694946.db2.gz	RNGCVFCOKZEZFL-UUOKFMHZSA-N	-4	0	541.627	-0.976	10	0	in-vitro	KBAERL
CC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000008216703	574412789	/nfs/dbraw/zinc/41/27/89/574412789.db2.gz	LYNVNYDEQMMNMZ-JRQZLUQRSA-N	-4	0	851.659	-0.289	10	0	endogenous,in-man	KBAERL
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[C@@H]3C[C@@](C)(O)C(=O)[C@H](C)O3)O2)c(=O)[nH]c1=O	ZINC000008220636	560207636	/nfs/dbraw/zinc/20/76/36/560207636.db2.gz	JOZTVKXGCLUNKC-DHBRWODKSA-N	-2	0	544.343	-0.801	10	0	in-vitro	KBAERL
CO[C@H]1C[C@@H](O[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)O[C@@H](C)[C@@H]1O	ZINC000008436907	560209007	/nfs/dbraw/zinc/20/90/07/560209007.db2.gz	KXTSABXLDGUXAE-BNESJGNISA-N	-2	0	546.359	-0.745	10	0	in-vitro	KBAERL
CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000008551209	574412883	/nfs/dbraw/zinc/41/28/83/574412883.db2.gz	AEWHYWSPVRZHCT-NDZSKPAWSA-N	-4	0	837.632	-0.679	10	0	endogenous,in-man	KBAERL
CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000008551265	574412887	/nfs/dbraw/zinc/41/28/87/574412887.db2.gz	RXUATCUKICAIOA-ZMHDXICWSA-N	-4	0	851.659	-0.145	10	0	endogenous,in-man	KBAERL
Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)N2	ZINC000008552069	560209459	/nfs/dbraw/zinc/20/94/59/560209459.db2.gz	ZAOGJXDWOQXFBW-KKUMJFAQSA-N	-3	0	574.551	-0.932	10	0	endogenous,in-vitro	KBAERL
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]2O)c(N)n1	ZINC000008681701	553112353	/nfs/dbraw/zinc/11/23/53/553112353.db2.gz	XNOBOKJVOTYSJV-GAWUUDPSSA-N	-4	0	553.276	-0.907	10	0		KBAERL
Nc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)C2(F)F)c(=O)n1	ZINC000013546270	553469730	/nfs/dbraw/zinc/46/97/30/553469730.db2.gz	YMOXEIOKAJSRQX-QPPQHZFASA-N	-4	0	503.137	-0.938	10	0	world	KBAERL
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000013548110	561718313	/nfs/dbraw/zinc/71/83/13/561718313.db2.gz	KVVVTFSHHQCHNZ-UUOKFMHZSA-N	-3	0	506.099	-0.984	10	0	in-vivo	KBAERL
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(N)n1	ZINC000038139329	554260173	/nfs/dbraw/zinc/26/01/73/554260173.db2.gz	XNOBOKJVOTYSJV-XJCFNFQFSA-N	-4	0	553.276	-0.907	10	0		KBAERL
Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000043285171	562647331	/nfs/dbraw/zinc/64/73/31/562647331.db2.gz	NXKRKKQPDYYKFT-UUOKFMHZSA-N	-4	0	541.627	-0.976	10	0		KBAERL
O=P([O-])([O-])O[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3Cl)[C@H](O)[C@@H]1O	ZINC000043833551	562650939	/nfs/dbraw/zinc/65/09/39/562650939.db2.gz	WNBYTJKDDLUPCV-KQYNXXCUSA-N	-4	0	526.612	-0.558	10	0		KBAERL
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000049853691	554326695	/nfs/dbraw/zinc/32/66/95/554326695.db2.gz	XACAXTUDTIBBSW-FMKGYKFTSA-N	-4	0	640.217	-0.297	10	0	in-vitro	KBAERL
O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000071296342	553634883	/nfs/dbraw/zinc/63/48/83/553634883.db2.gz	DFGBPSGNGNHNQM-XVFCMESISA-N	-4	0	534.216	-0.016	10	0	in-vitro	KBAERL
Nc1ncnc2c1c(Cc1ccccc1)nn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000077270972	553656361	/nfs/dbraw/zinc/65/63/61/553656361.db2.gz	ZJFXXUXEJRUXPF-LSCFUAHRSA-N	-4	0	597.307	-0.038	10	0	in-vitro	KBAERL
O=C([O-])[C@H]1O[C@@H](Oc2cc([O-])c3c(=O)c(-c4ccc(OS(=O)(=O)[O-])cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077293046	553659963	/nfs/dbraw/zinc/65/99/63/553659963.db2.gz	KYWPDPYIBFQJOX-ZFORQUDYSA-N	-3	0	526.428	-0.382	10	0	in-vitro	KBAERL
CN(CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cn1	ZINC000077300973	553660566	/nfs/dbraw/zinc/66/05/66/553660566.db2.gz	QGESYIGEZXWVIN-WOVRKRFXSA-N	-2	0	549.558	-0.238	10	0	in-vitro	KBAERL
CN(CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cn1	ZINC000077300977	553660670	/nfs/dbraw/zinc/66/06/70/553660670.db2.gz	QGESYIGEZXWVIN-HXRGCIEXSA-N	-2	0	549.558	-0.238	10	0	in-vitro	KBAERL
Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]3OS(=O)(=O)[O-])ccc12	ZINC000077311365	553662354	/nfs/dbraw/zinc/66/23/54/553662354.db2.gz	MAKNXUUTBNHGQL-ZHMBSYLPSA-N	-3	0	512.423	-0.973	10	0	in-vitro	KBAERL
COC(=O)[C@@H]1O[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1OS(=O)(=O)[O-]	ZINC000077311369	553662372	/nfs/dbraw/zinc/66/23/72/553662372.db2.gz	DLNDEAPJMZWFNH-DEQQHWRFSA-N	-2	0	526.450	-0.885	10	0	in-vitro	KBAERL
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C(=O)[O-])[C@@H]2N[C@@H](C(=O)[O-])C(C)(C)S2)c2ccccc2)C(=O)C1=O	ZINC000077312497	553663584	/nfs/dbraw/zinc/66/35/84/553663584.db2.gz	OKSUEATVFIVTFV-WBTNSWJXSA-N	-2	0	535.579	-0.408	10	0	in-vitro	KBAERL
Nc1nc2ncc(CN(Cc3cnc4nc(N)[nH]c(=O)c4n3)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000077312684	553664048	/nfs/dbraw/zinc/66/40/48/553664048.db2.gz	HTFSBJVLFFEYIV-HNNXBMFYSA-N	-2	0	616.555	-0.841	10	0	in-vitro	KBAERL
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)[nH]1	ZINC000095618747	562788001	/nfs/dbraw/zinc/78/80/01/562788001.db2.gz	QENYANNAQSWPLM-UUOKFMHZSA-N	-4	0	539.249	-0.966	10	0	world	KBAERL
CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000095662104	574417122	/nfs/dbraw/zinc/41/71/22/574417122.db2.gz	CRFNGMNYKDXRTN-JVTRTEKTSA-N	-4	0	837.632	-0.535	10	0	endogenous,in-man	KBAERL
CCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000096014539	574417163	/nfs/dbraw/zinc/41/71/63/574417163.db2.gz	VAAHKRMGOFIORX-IKTBLOROSA-N	-4	0	881.685	-0.784	10	0	endogenous,in-man	KBAERL
CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000096014541	574417166	/nfs/dbraw/zinc/41/71/66/574417166.db2.gz	NFOYYXQAVVYWKV-HDRQGHTBSA-N	-4	0	879.669	-0.576	10	0	endogenous,in-man	KBAERL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1	ZINC000096014556	562790332	/nfs/dbraw/zinc/79/03/32/562790332.db2.gz	ZIGIFDRJFZYEEQ-CECATXLMSA-N	-4	0	885.676	-0.093	10	0	endogenous,in-man	KBAERL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)[O-]	ZINC000096068397	574417189	/nfs/dbraw/zinc/41/71/89/574417189.db2.gz	SPNAEHGLBRRCGL-BIEWRJSYSA-N	-5	0	895.668	-0.690	10	0	endogenous,in-man	KBAERL
CCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000096085226	562790368	/nfs/dbraw/zinc/79/03/68/562790368.db2.gz	ATVGTMKWKDUCMS-OTOYJEMWSA-N	-4	0	909.739	-0.004	10	0	in-vitro	KBAERL
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)[O-])NC(=O)CCC(=O)[O-])C(N)=O	ZINC000098052503	554175800	/nfs/dbraw/zinc/17/58/00/554175800.db2.gz	UGXWLDUHYDFTIA-QKUYTOGTSA-N	-2	0	841.985	-0.056	10	0	in-vitro	KBAERL
O=c1[nH]c(=S)ccn1[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000098052580	554176042	/nfs/dbraw/zinc/17/60/42/554176042.db2.gz	DFGBPSGNGNHNQM-JBBNEOJLSA-N	-4	0	534.216	-0.428	10	0	in-vitro	KBAERL
CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000137386633	571450274	/nfs/dbraw/zinc/45/02/74/571450274.db2.gz	VPKCCODFKUZEMT-KZVLABISSA-N	-2	0	587.671	-0.575	10	0		KBAERL
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O	ZINC000169289725	562851757	/nfs/dbraw/zinc/85/17/57/562851757.db2.gz	OAXSBUYJZBCOAD-YUGXLDDKSA-N	-3	0	857.921	-0.449	10	0		KBAERL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccccc1	ZINC000195796732	562872322	/nfs/dbraw/zinc/87/23/22/562872322.db2.gz	ZIGIFDRJFZYEEQ-PZLTVSJUSA-N	-4	0	885.676	-0.093	10	0		KBAERL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1ccc(O)cc1	ZINC000196105913	574419661	/nfs/dbraw/zinc/41/96/61/574419661.db2.gz	GPCAQTOAAYEBGJ-CECATXLMSA-N	-4	0	901.675	-0.387	10	0	endogenous,in-man	KBAERL
CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1OP(=O)([O-])[O-]	ZINC000197336883	574419687	/nfs/dbraw/zinc/41/96/87/574419687.db2.gz	CRFNGMNYKDXRTN-FXQNUBSFSA-N	-4	0	837.632	-0.535	10	0	endogenous,in-man	KBAERL
CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000230024280	574420100	/nfs/dbraw/zinc/42/01/00/574420100.db2.gz	CRFNGMNYKDXRTN-OPKBTAHXSA-N	-4	0	837.632	-0.535	10	0	endogenous,in-man	KBAERL