smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@]1(NC(=O)CSC[C@H](N)C(=O)[O-])C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21	ZINC000003871931	552421013	/nfs/dbraw/zinc/42/10/13/552421013.db2.gz	JSDXOWVAHXDYCU-OJYXWISLSA-N	-2	3	519.587	-1.840	40	0		KAABHL
CO[C@]1(NC(=O)CSC[C@H](N)C(=O)[O-])C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21	ZINC000003871932	552421020	/nfs/dbraw/zinc/42/10/20/552421020.db2.gz	JSDXOWVAHXDYCU-OCDRQSPJSA-N	-2	3	519.587	-1.840	40	0		KAABHL
CC(C)C[C@@H](NC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cn(C)cn2)CCN1C(=O)COCC(=O)[O-])C(N)=O	ZINC000004151585	552443223	/nfs/dbraw/zinc/44/32/23/552443223.db2.gz	JSAQDRCTIYMEFU-ZNMIVQPWSA-N	-2	3	516.577	-1.825	40	0	biogenic,in-vitro	KAABHL
Cn1cnc(S(=O)(=O)[N-][C@H]2CCN(C(=O)COCC(=O)[O-])[C@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)C2)c1	ZINC000004151593	291617209	/nfs/dbraw/zinc/61/72/09/291617209.db2.gz	DBGZGILPNFGYGG-KSZLIROESA-N	-2	3	550.594	-1.628	40	0	biogenic,in-vitro	KAABHL
CO[C@]1(NC(=O)CSC[C@@H](N)C(=O)[O-])C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21	ZINC000011616627	553339545	/nfs/dbraw/zinc/33/95/45/553339545.db2.gz	JSDXOWVAHXDYCU-FWTOCNMZSA-N	-2	3	519.587	-1.840	40	0		KAABHL
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000012958335	553430170	/nfs/dbraw/zinc/43/01/70/553430170.db2.gz	HAEJPQIATWHALX-GAWUUDPSSA-N	-5	3	508.166	-1.918	40	0		KAABHL
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000012958340	553430150	/nfs/dbraw/zinc/43/01/50/553430150.db2.gz	HAEJPQIATWHALX-HGOUYRHRSA-N	-5	3	508.166	-1.918	40	0	in-vitro	KAABHL
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-]	ZINC000017655297	553599371	/nfs/dbraw/zinc/59/93/71/553599371.db2.gz	VWJLJHZPMZGDDV-HOCDWTQPSA-N	-2	3	565.628	-1.260	40	0		KAABHL
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-]	ZINC000017655297	553599369	/nfs/dbraw/zinc/59/93/69/553599369.db2.gz	VWJLJHZPMZGDDV-HOCDWTQPSA-N	-2	3	565.628	-1.260	40	0		KAABHL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])[C@@H](COCc1ccccc1)C(=O)[O-]	ZINC000021982937	553722715	/nfs/dbraw/zinc/72/27/15/553722715.db2.gz	OEIYJWYTUDFZBH-KRWDZBQOSA-N	-5	3	513.500	-1.099	40	0	fda	KAABHL
COCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-]	ZINC000022447798	553742313	/nfs/dbraw/zinc/74/23/13/553742313.db2.gz	AXFGWXLCWCNPHP-UHFFFAOYSA-N	-3	3	507.541	-3.329	40	0	fda	KAABHL
NC(=O)CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCC(N)=O)CC(=O)[O-])CC(=O)[O-]	ZINC000022942290	553768528	/nfs/dbraw/zinc/76/85/28/553768528.db2.gz	PJNOAMYNRMTNGL-UHFFFAOYSA-N	-3	3	505.485	-5.651	40	0		KAABHL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])[C@H](COCc1ccccc1)C(=O)[O-]	ZINC000033965961	553980035	/nfs/dbraw/zinc/98/00/35/553980035.db2.gz	OEIYJWYTUDFZBH-QGZVFWFLSA-N	-5	3	513.500	-1.099	40	0	fda	KAABHL
NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)[O-])CC(=O)[O-])cc1	ZINC000034717927	553995928	/nfs/dbraw/zinc/99/59/28/553995928.db2.gz	KPZSOSRRNOIKIF-UHFFFAOYSA-N	-3	3	701.737	-2.282	40	0		KAABHL
NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)[O-])CC(=O)[O-])cc1	ZINC000034717929	553995850	/nfs/dbraw/zinc/99/58/50/553995850.db2.gz	RSPXQWLZLVDDAI-UHFFFAOYSA-N	-3	3	729.791	-2.926	40	0		KAABHL
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000035000850	554033535	/nfs/dbraw/zinc/03/35/35/554033535.db2.gz	HAEJPQIATWHALX-PERBPWGJSA-N	-5	3	508.166	-1.918	40	0	in-vitro	KAABHL
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1I	ZINC000038151347	554271686	/nfs/dbraw/zinc/27/16/86/554271686.db2.gz	ABOQIBZHFFLOGM-UAKXSSHOSA-N	-5	3	610.036	-1.896	40	0		KAABHL
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1F	ZINC000038432571	554274704	/nfs/dbraw/zinc/27/47/04/554274704.db2.gz	AREUQFTVCMGENT-UAKXSSHOSA-N	-5	3	502.130	-2.362	40	0	in-vitro	KAABHL
O=c1ccn([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)[n-]1	ZINC000059568913	1066229322	/nfs/dbraw/zinc/22/93/22/1066229322.db2.gz	KHYOUGAATNYCAZ-IHBLQFBFSA-N	-5	3	500.208	-1.132	40	0		KAABHL
O=c1ccn([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)[n-]1	ZINC000059568915	1066229465	/nfs/dbraw/zinc/22/94/65/1066229465.db2.gz	KHYOUGAATNYCAZ-UCVXFZOQSA-N	-5	3	500.208	-1.132	40	0		KAABHL
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000072099262	571360896	/nfs/dbraw/zinc/36/08/96/571360896.db2.gz	HAEJPQIATWHALX-XJCFNFQFSA-N	-5	3	508.166	-1.918	40	0		KAABHL
CCOC(=O)[N-]C(=O)c1cn(CC(=O)NCC(=O)NCC(=O)N2CCN(CCn3cc(C(=O)N=C([O-])OCC)c(=O)[nH]c3=O)CC2)c(=O)[nH]c1=O	ZINC000082185421	553675020	/nfs/dbraw/zinc/67/50/20/553675020.db2.gz	ZDYVIFJKDRDTLO-UHFFFAOYSA-N	-2	3	720.653	-4.764	40	0		KAABHL
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4nc[n-]c5=O)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1	ZINC000085431895	553681998	/nfs/dbraw/zinc/68/19/98/553681998.db2.gz	UNDVWKVJVYWKSE-NNYOXOHSSA-N	-5	3	746.409	-2.858	40	0		KAABHL
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4nc[n-]c5=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1	ZINC000085432954	553682026	/nfs/dbraw/zinc/68/20/26/553682026.db2.gz	WXWNHSQIXJHVJY-NNYOXOHSSA-N	-3	3	666.430	-2.975	40	0		KAABHL
CC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c4nc[n-]c5=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1	ZINC000085627611	553685368	/nfs/dbraw/zinc/68/53/68/553685368.db2.gz	OFZRVBGRUHGJOH-RBEMOOQDSA-O	-2	3	664.434	-2.201	40	0		KAABHL
CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000095680138	553707442	/nfs/dbraw/zinc/70/74/42/553707442.db2.gz	AFEHBIGDWIGTEH-LWOUEDSTSA-N	-2	3	813.935	-1.223	40	0		KAABHL
CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000095680138	553707439	/nfs/dbraw/zinc/70/74/39/553707439.db2.gz	AFEHBIGDWIGTEH-LWOUEDSTSA-N	-2	3	813.935	-1.223	40	0		KAABHL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NC1N=NC(=S)S1)CCN(CC(=O)[O-])CC(=O)NC1N=NC(=S)S1	ZINC000101511288	554792977	/nfs/dbraw/zinc/79/29/77/554792977.db2.gz	PCRKBSVLXUVBSL-UHFFFAOYSA-N	-3	3	623.721	-1.296	40	0		KAABHL
C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000103654441	555461313	/nfs/dbraw/zinc/46/13/13/555461313.db2.gz	JXJLTZQPTPRSOX-QXKUPLGCSA-N	-3	3	604.614	-2.919	40	0		KAABHL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-])CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000104834492	571386750	/nfs/dbraw/zinc/38/67/50/571386750.db2.gz	DDCZYXIOFMTLKC-HOTGVXAUSA-N	-4	3	566.528	-3.170	40	0		KAABHL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000104834498	571386786	/nfs/dbraw/zinc/38/67/86/571386786.db2.gz	DDCZYXIOFMTLKC-IYBDPMFKSA-N	-4	3	566.528	-3.170	40	0		KAABHL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-])CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000104834498	571386785	/nfs/dbraw/zinc/38/67/85/571386785.db2.gz	DDCZYXIOFMTLKC-IYBDPMFKSA-N	-4	3	566.528	-3.170	40	0		KAABHL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])cc1	ZINC000104837779	571386701	/nfs/dbraw/zinc/38/67/01/571386701.db2.gz	YQKPEBJQKOHCRA-UHFFFAOYSA-N	-5	3	589.580	-2.306	40	0		KAABHL
NC(=[NH2+])NCCC[C@H](NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000104837795	571386803	/nfs/dbraw/zinc/38/68/03/571386803.db2.gz	DFHWVYAOUDFXTD-ZDUSSCGKSA-N	-4	3	549.538	-3.937	40	0		KAABHL
NC(=[NH2+])NCCC[C@@H](NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000104837803	571386756	/nfs/dbraw/zinc/38/67/56/571386756.db2.gz	DFHWVYAOUDFXTD-CYBMUJFWSA-N	-4	3	549.538	-3.937	40	0		KAABHL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N[C@@H](CO)C(=O)[O-])CCN(CC(=O)[O-])CC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000104837843	571386761	/nfs/dbraw/zinc/38/67/61/571386761.db2.gz	GFWYMTUOTCYCOT-STQMWFEESA-N	-5	3	567.505	-5.730	40	0		KAABHL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N[C@H](CO)C(=O)[O-])CCN(CC(=O)[O-])CC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000104837849	571386737	/nfs/dbraw/zinc/38/67/37/571386737.db2.gz	GFWYMTUOTCYCOT-BETUJISGSA-N	-5	3	567.505	-5.730	40	0		KAABHL
O=c1ccn([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)[n-]1	ZINC000104870300	1066232363	/nfs/dbraw/zinc/23/23/63/1066232363.db2.gz	KHYOUGAATNYCAZ-PSQAKQOGSA-N	-5	3	500.208	-1.132	40	0		KAABHL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])CCN(CC(=O)[O-])CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000150472332	571509867	/nfs/dbraw/zinc/50/98/67/571509867.db2.gz	NSUVXMRKDARQEC-DQEYMECFSA-N	-5	3	687.703	-1.230	40	0		KAABHL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-])CCN(CC(=O)[O-])CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000150472334	571509800	/nfs/dbraw/zinc/50/98/00/571509800.db2.gz	NSUVXMRKDARQEC-PLQXJYEYSA-N	-5	3	687.703	-1.230	40	0		KAABHL
[NH3+]CCCC[C@H](NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000150487613	571516621	/nfs/dbraw/zinc/51/66/21/571516621.db2.gz	SEFYRFQNJPLNSM-OALUTQOASA-N	-3	3	649.699	-3.457	40	0		KAABHL
[NH3+]CCCC[C@@H](NC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)[O-]	ZINC000150487617	571516667	/nfs/dbraw/zinc/51/66/67/571516667.db2.gz	SEFYRFQNJPLNSM-KDURUIRLSA-N	-3	3	649.699	-3.457	40	0		KAABHL
CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000150651708	571525553	/nfs/dbraw/zinc/52/55/53/571525553.db2.gz	AFEHBIGDWIGTEH-FVRLLRBRSA-N	-2	3	813.935	-1.223	40	0		KAABHL
CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000150651708	571525550	/nfs/dbraw/zinc/52/55/50/571525550.db2.gz	AFEHBIGDWIGTEH-FVRLLRBRSA-N	-2	3	813.935	-1.223	40	0		KAABHL
CSCC[C@@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000150651709	571525636	/nfs/dbraw/zinc/52/56/36/571525636.db2.gz	AFEHBIGDWIGTEH-OROIKLIRSA-N	-2	3	813.935	-1.223	40	0		KAABHL
CSCC[C@@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000150651709	571525635	/nfs/dbraw/zinc/52/56/35/571525635.db2.gz	AFEHBIGDWIGTEH-OROIKLIRSA-N	-2	3	813.935	-1.223	40	0		KAABHL
CSCC[C@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000150651711	571525628	/nfs/dbraw/zinc/52/56/28/571525628.db2.gz	AFEHBIGDWIGTEH-IIEOXXIKSA-N	-2	3	813.935	-1.223	40	0		KAABHL
CSCC[C@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000150651711	571525627	/nfs/dbraw/zinc/52/56/27/571525627.db2.gz	AFEHBIGDWIGTEH-IIEOXXIKSA-N	-2	3	813.935	-1.223	40	0		KAABHL
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