smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1cccc1C(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCC(=O)N2C[C@@H](NC(=O)c3cccs3)C[C@H]2C(=O)[O-])C1	ZINC000004221490	552450275	/nfs/dbraw/zinc/45/02/75/552450275.db2.gz	CSABWRMQHJOQHS-LAQRGFTBSA-N	-2	0	559.601	0.135	10	0	biogenic	KCAERL
CSCC(=O)N[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CCCC(=O)N2C[C@@H](NC(=O)c3cccs3)C[C@H]2C(=O)[O-])C1	ZINC000004221493	291675110	/nfs/dbraw/zinc/67/51/10/291675110.db2.gz	XXOOIQRELYLMQT-VGWMRTNUSA-N	-2	0	554.647	0.236	10	0		KCAERL
Cc1c(CCO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])sc[n+]1Cc1cnc(C)nc1N	ZINC000008218065	561705297	/nfs/dbraw/zinc/70/52/97/561705297.db2.gz	IWLROWZYZPNOFC-UHFFFAOYSA-O	-3	0	505.299	0.959	10	0	endogenous,in-man	KCAERL
CCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000014096581	553500902	/nfs/dbraw/zinc/50/09/02/553500902.db2.gz	ZQXUQOHLHUWLSA-WOUKDFQISA-N	-4	0	615.338	0.577	10	0	in-vitro	KCAERL
CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCc1cccc(NS(=O)(=O)[O-])c1	ZINC000014952759	561746392	/nfs/dbraw/zinc/74/63/92/561746392.db2.gz	VXWOHWHCMDFHJS-SFHVURJKSA-N	-2	0	512.566	0.748	10	0	in-vitro	KCAERL
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(OP(=O)([O-])[O-])cc1)C(C)C)C(=O)[O-]	ZINC000027438126	561860457	/nfs/dbraw/zinc/86/04/57/561860457.db2.gz	MCOQGYPLWXQRDE-MUGJNUQGSA-N	-2	0	588.620	0.482	10	0		KCAERL
Cc1c(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])sc([C@@H](O)CCC(=O)[O-])[n+]1Cc1cnc(C)nc1N	ZINC000030725622	571742336	/nfs/dbraw/zinc/74/23/36/571742336.db2.gz	ZWUKRGPVMMTMAF-LBPRGKRZSA-O	-3	0	527.409	0.740	10	0	endogenous,in-man	KCAERL
Cc1c(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])sc([C@H](O)CCC(=O)[O-])[n+]1Cc1cnc(C)nc1N	ZINC000030725630	571742283	/nfs/dbraw/zinc/74/22/83/571742283.db2.gz	ZWUKRGPVMMTMAF-GFCCVEGCSA-O	-3	0	527.409	0.740	10	0	endogenous,in-man	KCAERL
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCCCC[C@H](NC=O)C(=O)[O-])N[C@@H]1C(=O)[O-]	ZINC000031539990	562036245	/nfs/dbraw/zinc/03/62/45/562036245.db2.gz	TXKNSNYUJUCKMI-ZCDKGFTFSA-N	-2	0	508.597	0.094	10	0	in-man	KCAERL
CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCCCC[C@H](NC=O)C(=O)[O-])N[C@H]1C(=O)[O-]	ZINC000031539999	562036243	/nfs/dbraw/zinc/03/62/43/562036243.db2.gz	TXKNSNYUJUCKMI-ZNWBIBPKSA-N	-2	0	508.597	0.094	10	0	in-man	KCAERL
CNc1ccccc1C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N)O[C@@H]1CO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000044093806	562652309	/nfs/dbraw/zinc/65/23/09/562652309.db2.gz	ANMCUTJZONROBG-LSCFUAHRSA-N	-3	0	560.353	0.160	10	0	in-vitro	KCAERL
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]1F	ZINC000053230659	554330022	/nfs/dbraw/zinc/33/00/22/554330022.db2.gz	ILZCVFJUTWHERD-AYQXTPAHSA-N	-4	0	543.618	0.002	10	0	in-vitro	KCAERL
O=C([O-])CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000070457358	560047024	/nfs/dbraw/zinc/04/70/24/560047024.db2.gz	MTXMHWSVSZKYBT-DQXGGZLGSA-N	-2	0	502.428	0.370	10	0	endogenous,in-man	KCAERL
O=c1nc(NOCCCc2ccccc2)ccn1[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000071294960	553634731	/nfs/dbraw/zinc/63/47/31/553634731.db2.gz	FAYLMQPZASAIOS-MWQQHZPXSA-N	-4	0	617.334	0.182	10	0	in-vitro	KCAERL
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000071788338	553638303	/nfs/dbraw/zinc/63/83/03/553638303.db2.gz	QFWLENXZHAFXAI-VMXMFDLUSA-N	-2	0	546.621	0.690	10	0		KCAERL
CNc1ccccc1C(=O)O[C@H]1[C@H](n2cnc3c2ncnc3N)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]1O	ZINC000077302343	553661743	/nfs/dbraw/zinc/66/17/43/553661743.db2.gz	OTIXVXNMFVNGEF-ABYLEIOUSA-N	-4	0	640.332	0.277	10	0	in-vitro	KCAERL
CNc1ccccc1C(=O)O[C@@H]1[C@H](n2cnc3c2ncnc3N)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H]1O	ZINC000077302346	553661678	/nfs/dbraw/zinc/66/16/78/553661678.db2.gz	OTIXVXNMFVNGEF-LRCAOYNASA-N	-4	0	640.332	0.277	10	0	in-vitro	KCAERL
CCC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)[O-]	ZINC000095540227	562755568	/nfs/dbraw/zinc/75/55/68/562755568.db2.gz	BJZUJRBREKDMAU-RHWOVPMSSA-N	-3	0	804.895	0.153	10	0		KCAERL
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000095787735	562789079	/nfs/dbraw/zinc/78/90/79/562789079.db2.gz	WPJOEYTWIDDCCP-SFTDATJTSA-N	-2	0	601.624	0.996	10	0		KCAERL
CCCCCC(=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-]	ZINC000096014537	574417144	/nfs/dbraw/zinc/41/71/44/574417144.db2.gz	WPIVBCGRGVNDDT-CECATXLMSA-N	-4	0	907.723	0.204	10	0	endogenous,in-man	KCAERL
CC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C(C)C	ZINC000097972706	553967117	/nfs/dbraw/zinc/96/71/17/553967117.db2.gz	GZDRODOYEFEHGG-FRBSRZPYSA-N	-3	0	729.618	0.180	10	0		KCAERL
CC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C(C)C	ZINC000097972707	553967049	/nfs/dbraw/zinc/96/70/49/553967049.db2.gz	GZDRODOYEFEHGG-UHYQSWOWSA-N	-3	0	729.618	0.180	10	0		KCAERL
CC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C(C)C	ZINC000097972708	553967085	/nfs/dbraw/zinc/96/70/85/553967085.db2.gz	GZDRODOYEFEHGG-QAAIKFCJSA-N	-3	0	729.618	0.180	10	0		KCAERL
CC(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C(C)C	ZINC000097972709	553967083	/nfs/dbraw/zinc/96/70/83/553967083.db2.gz	GZDRODOYEFEHGG-LLBQEJIASA-N	-3	0	729.618	0.180	10	0		KCAERL
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000097972816	553967469	/nfs/dbraw/zinc/96/74/69/553967469.db2.gz	ZILMZAQLFLKJPG-ZKGSSEMHSA-N	-2	0	711.729	0.350	10	0		KCAERL
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000097972817	553967486	/nfs/dbraw/zinc/96/74/86/553967486.db2.gz	ZILMZAQLFLKJPG-NGSHPTGOSA-N	-2	0	711.729	0.350	10	0		KCAERL
O=c1cc/c(=N\Nc2ccc(S(=O)(=O)[O-])c3ccccc23)c(=O)/c1=N\Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000100013574	554180953	/nfs/dbraw/zinc/18/09/53/554180953.db2.gz	FHQZVVZWUBLQRI-BWDNKYJZSA-N	-2	0	528.524	0.785	10	0		KCAERL
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)[C@H](C)O	ZINC000150340640	571457973	/nfs/dbraw/zinc/45/79/73/571457973.db2.gz	KTZOWCXXAYFIFT-XJDAPABCSA-N	-2	0	729.662	0.476	10	0		KCAERL
CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C(C)C	ZINC000150668678	571528768	/nfs/dbraw/zinc/52/87/68/571528768.db2.gz	GWQXSBZVMCUPKL-LFYAFONDSA-N	-2	0	751.672	0.671	10	0		KCAERL
CC(C)C[C@H](N[P@](=O)([O-])O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000299804835	581093470	/nfs/dbraw/zinc/09/34/70/581093470.db2.gz	ZPHBZEQOLSRPAK-JLNDUEKNSA-N	-2	0	543.510	0.229	10	0		KCAERL
CC(C)C[C@H](N[P@](=O)([O-])O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000575418139	581093496	/nfs/dbraw/zinc/09/34/96/581093496.db2.gz	ZPHBZEQOLSRPAK-NKPAIZMKSA-N	-2	0	543.510	0.229	10	0		KCAERL
CC(C)C[C@H](N[P@](=O)([O-])O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000575418140	581093492	/nfs/dbraw/zinc/09/34/92/581093492.db2.gz	ZPHBZEQOLSRPAK-WJAHVDMRSA-N	-2	0	543.510	0.229	10	0		KCAERL
CC(C)C[C@@H](N[P@](=O)([O-])O[C@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000725236946	581093435	/nfs/dbraw/zinc/09/34/35/581093435.db2.gz	ZPHBZEQOLSRPAK-GPRRERFPSA-N	-2	0	543.510	0.229	10	0		KCAERL