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)[C@@H]1C(=O)C(C(=O)NCN2CCN(C(=[NH2+])NC(N)=[NH2+])CC2)=C([O-])[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12	ZINC000004879678	561695521	/nfs/dbraw/zinc/69/55/21/561695521.db2.gz	DIRJDIBCAHCCFL-GKMGGEPCSA-N	0	3	626.671	-1.591	1	30	in-man	KAEFHN
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CS)C(N)=O	ZINC000026481321	561791794	/nfs/dbraw/zinc/79/17/94/561791794.db2.gz	NZQDJXSJXCVXAN-FCZNNESMSA-N	0	3	633.772	-2.191	1	30		KAEFHN
CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000026487492	561792655	/nfs/dbraw/zinc/79/26/55/561792655.db2.gz	QTQNTLXATRNSLD-KEOOTSPTSA-N	0	3	675.832	-1.138	1	30		KAEFHN
C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-]	ZINC000027103829	561839504	/nfs/dbraw/zinc/83/95/04/561839504.db2.gz	MAKGSCDBNBSBOG-UYLCUJDWSA-N	0	3	662.771	-4.551	1	30		KAEFHN
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000027332052	561855263	/nfs/dbraw/zinc/85/52/63/561855263.db2.gz	XVRFUJXKLDDPSB-LSBAASHUSA-N	0	3	661.805	-1.399	1	30		KAEFHN
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000027426932	561858513	/nfs/dbraw/zinc/85/85/13/561858513.db2.gz	MZOFCQQQCNRIBI-VMXHOPILSA-N	0	3	674.757	-4.851	1	30		KAEFHN
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)[O-]	ZINC000027523302	561864971	/nfs/dbraw/zinc/86/49/71/561864971.db2.gz	VURJTOMMDOSQHD-PHFHYRSDSA-N	0	3	661.783	-4.472	1	30		KAEFHN
CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000028769393	561960871	/nfs/dbraw/zinc/96/08/71/561960871.db2.gz	CTMPIJMVLFLLJR-ZKHIMWLXSA-N	0	3	611.745	-2.265	1	30		KAEFHN
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000028769550	561960908	/nfs/dbraw/zinc/96/09/08/561960908.db2.gz	DIXFHERGFJBDDD-JLCRNFDHSA-N	0	3	611.745	-2.265	1	30		KAEFHN
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000028769756	561960992	/nfs/dbraw/zinc/96/09/92/561960992.db2.gz	XFQCMFXABUFXGK-HVYFOGIKSA-N	0	3	625.772	-1.874	1	30		KAEFHN
CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000028769974	561961022	/nfs/dbraw/zinc/96/10/22/561961022.db2.gz	POUWHUZOJYJHKP-BLQWBTBKSA-N	0	3	627.788	-1.725	1	30		KAEFHN
CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000028770574	561961269	/nfs/dbraw/zinc/96/12/69/561961269.db2.gz	CDGDLSBVQHUZOI-CGRIZKAYSA-N	0	3	653.826	-1.238	1	30		KAEFHN
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)NCC(=O)[O-]	ZINC000028770813	561961249	/nfs/dbraw/zinc/96/12/49/561961249.db2.gz	NEDOEATXYFQUJT-JWPKLBNJSA-N	0	3	611.745	-2.263	1	30		KAEFHN
CC(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000028770815	561961259	/nfs/dbraw/zinc/96/12/59/561961259.db2.gz	USNFYDIYHNPJBM-QZWWFDLISA-N	0	3	585.663	-4.317	1	30		KAEFHN
CC(C)C[C@H](OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000029391600	562017547	/nfs/dbraw/zinc/01/75/47/562017547.db2.gz	RNUOOQBPRDUMNU-UEHMALFGSA-N	0	3	649.746	-1.301	1	30		KAEFHN
CC(C)C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000044388137	562656288	/nfs/dbraw/zinc/65/62/88/562656288.db2.gz	UTASHOQRMPLUJE-ZCPZHAPWSA-N	0	3	587.660	-1.767	1	30		KAEFHN
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)[O-]	ZINC000049776280	562679332	/nfs/dbraw/zinc/67/93/32/562679332.db2.gz	ZMFYLJJBBPJPBT-MAWUUKHOSA-N	0	3	624.744	-2.560	1	30		KAEFHN
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)[O-]	ZINC000049776280	562679331	/nfs/dbraw/zinc/67/93/31/562679331.db2.gz	ZMFYLJJBBPJPBT-MAWUUKHOSA-N	0	3	624.744	-2.560	1	30		KAEFHN
CCCCCCCCc1ccc(NC(=O)[C@@H](N)[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1	ZINC000049783658	562683159	/nfs/dbraw/zinc/68/31/59/562683159.db2.gz	QIKVDYXSRXGRKP-KQKUDYAKSA-N	0	3	635.715	-1.185	1	30		KAEFHN
CCCCCCCCCCCCNC(=O)[C@@H](N)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049784608	562683683	/nfs/dbraw/zinc/68/36/83/562683683.db2.gz	RCHDRTLTCMAOTC-QBTKNGQNSA-N	0	3	615.725	-1.689	1	30		KAEFHN
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCC[NH3+])[C@@H](O)[C@H]1O	ZINC000049802739	562685927	/nfs/dbraw/zinc/68/59/27/562685927.db2.gz	ZLZRDOYPMBFQHX-WGRAONGBSA-N	0	3	660.714	-1.089	1	30		KAEFHN
Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](N)CCC(=O)[O-])ccc12	ZINC000049832781	562687241	/nfs/dbraw/zinc/68/72/41/562687241.db2.gz	XIQQZZQEWAUSIY-HZPDHXFCSA-N	0	3	517.543	-1.113	1	30		KAEFHN
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@H](N)CCC(=O)[O-])ccc12	ZINC000049832783	562687265	/nfs/dbraw/zinc/68/72/65/562687265.db2.gz	XIQQZZQEWAUSIY-CVEARBPZSA-N	0	3	517.543	-1.113	1	30		KAEFHN
Cc1cc(=O)oc2cc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@@H](N)CCC(=O)[O-])ccc12	ZINC000049832784	562687261	/nfs/dbraw/zinc/68/72/61/562687261.db2.gz	XIQQZZQEWAUSIY-JKSUJKDBSA-N	0	3	517.543	-1.113	1	30		KAEFHN
Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@@H](N)CCC(=O)[O-])ccc12	ZINC000049832785	562687249	/nfs/dbraw/zinc/68/72/49/562687249.db2.gz	XIQQZZQEWAUSIY-HOTGVXAUSA-N	0	3	517.543	-1.113	1	30		KAEFHN
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-])[C@@H](C)O	ZINC000049938399	562695266	/nfs/dbraw/zinc/69/52/66/562695266.db2.gz	JNCPRGJTKGUMSI-UEHMALFGSA-N	0	3	658.761	-2.364	1	30		KAEFHN
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])[C@@H](C)O	ZINC000049938399	562695265	/nfs/dbraw/zinc/69/52/65/562695265.db2.gz	JNCPRGJTKGUMSI-UEHMALFGSA-N	0	3	658.761	-2.364	1	30		KAEFHN
CCCCCCCCCCCC[NH2+][C@H](C(=O)[O-])[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000072134092	562727215	/nfs/dbraw/zinc/72/72/15/562727215.db2.gz	GVTGDBTYJPVPID-AVJIWAAKSA-N	0	3	616.709	-1.090	1	30		KAEFHN
CNC(=[NH2+])NCOc1cc(C(=O)[O-])cc(CCCNC(N)=[NH2+])c1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c([O-])c(OC)c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085489731	565124906	/nfs/dbraw/zinc/12/49/06/565124906.db2.gz	YSHMPOCFVCKHMS-PVLCVKBISA-N	0	3	680.668	-1.563	1	30	biogenic,in-vitro	KAEFHN
C=C[C@@H]1[C@H](/C=C/c2cc(C(=O)[O-])c[n+](CCO)c2)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)C(O)(O)[C@H]1OCNC	ZINC000085493456	560074864	/nfs/dbraw/zinc/07/48/64/560074864.db2.gz	QLHYLBAAEMROLZ-FQYWCLSDSA-O	0	3	597.594	-2.153	1	30	biogenic,in-vitro	KAEFHN
C=C[C@@H]1[C@H](/C=C/c2cc(C(=O)[O-])c[n+](CCO)c2)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCNC	ZINC000085493517	291607841	/nfs/dbraw/zinc/60/78/41/291607841.db2.gz	LIKAYYWHMPLBDN-YKIVHQFOSA-O	0	3	581.595	-1.473	1	30	biogenic,in-vitro	KAEFHN
NC(=[NH2+])N[C@H]1CCOC[C@@H]2O[C@H](Oc3c([O-])c4c(cc31)C(=O)c1ccc(CO)cc1C4=O)[C@@H](O)[C@H](O)[C@H]2O	ZINC000085593132	560065431	/nfs/dbraw/zinc/06/54/31/560065431.db2.gz	NJIKSZHYLRKCTE-OEZKMYJOSA-N	0	3	529.502	-1.419	1	30	biogenic,in-vitro	KAEFHN
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1NC(=O)[C@H]([C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)NC1=O	ZINC000095540632	562755870	/nfs/dbraw/zinc/75/58/70/562755870.db2.gz	VGXINNLGSXHIDT-OCTFJCCRSA-N	0	3	755.863	-1.046	1	30		KAEFHN
NC(=[NH2+])NCCC[C@H]1COc2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)cc2C(=O)NC[C@@H](N)C(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N1	ZINC000095546523	562758544	/nfs/dbraw/zinc/75/85/44/562758544.db2.gz	KTKFRVOTYYYEME-CLLDFNAGSA-N	0	3	749.811	-1.685	1	30		KAEFHN
Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)[N-]c1ccc2c(c1)C(=O)NC[C@@H](N)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])CO2	ZINC000095611221	562784894	/nfs/dbraw/zinc/78/48/94/562784894.db2.gz	HYGAYFAMUMWXLE-SYVJQLTCSA-N	0	3	763.838	-1.377	1	30		KAEFHN
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O	ZINC000096902678	562797551	/nfs/dbraw/zinc/79/75/51/562797551.db2.gz	HQSIZEQOCDBGSY-GKUXVWPZSA-N	0	3	800.919	-2.633	1	30		KAEFHN
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O	ZINC000096902678	562797550	/nfs/dbraw/zinc/79/75/50/562797550.db2.gz	HQSIZEQOCDBGSY-GKUXVWPZSA-N	0	3	800.919	-2.633	1	30		KAEFHN
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H](N)[C@@H]3Sc1ncnc2c1ncn2C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	ZINC000101983399	562812440	/nfs/dbraw/zinc/81/24/40/562812440.db2.gz	NRYZRCAYFGLASJ-OZOTXBBKSA-N	0	3	586.587	-1.552	1	30		KAEFHN
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@@H](N)[C@@H]3Sc1ncnc2c1ncn2C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	ZINC000101983403	562812459	/nfs/dbraw/zinc/81/24/59/562812459.db2.gz	NRYZRCAYFGLASJ-QWWJQANTSA-N	0	3	586.587	-1.552	1	30		KAEFHN
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H](N)[C@H]3Sc1ncnc2c1ncn2C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	ZINC000101983406	562812473	/nfs/dbraw/zinc/81/24/73/562812473.db2.gz	NRYZRCAYFGLASJ-UOKSKJQQSA-N	0	3	586.587	-1.552	1	30		KAEFHN
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@@H](N)[C@H]3Sc1ncnc2c1ncn2C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	ZINC000101983409	562812456	/nfs/dbraw/zinc/81/24/56/562812456.db2.gz	NRYZRCAYFGLASJ-YEGQKEMKSA-N	0	3	586.587	-1.552	1	30		KAEFHN
COc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)CNC(=O)[C@@H](N)CCSC)C[C@H]2C(=O)NO)cc1	ZINC000169332658	562859207	/nfs/dbraw/zinc/85/92/07/562859207.db2.gz	MNJRTUUIHAAUKO-RCBQFDQVSA-N	0	3	503.603	-1.355	1	30		KAEFHN
CCCCCCCCC(=O)NCCCCCC(=O)NCCC[NH2+][C@H](C(=O)[O-])[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000169348431	562862270	/nfs/dbraw/zinc/86/22/70/562862270.db2.gz	DVBDESWXZNDPJA-FJGMGPCVSA-N	0	3	758.867	-2.077	1	30		KAEFHN
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1	ZINC000072126830	562725487	/nfs/dbraw/zinc/72/54/87/562725487.db2.gz	OKRHKIHGYDKVMN-DQEYMECFSA-N	0	3	645.766	-1.067	3	30		KAEFHN
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H](N)C(C)C)nn3)CC2)n1	ZINC000072131665	562726743	/nfs/dbraw/zinc/72/67/43/562726743.db2.gz	LJJGPEYQODKRTR-AHWVRZQESA-N	0	3	672.792	-1.184	3	30		KAEFHN