smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCC(C(=O)NCCNC(=O)CCC(=O)N(C)[O-])C(=O)NCCNC(=O)CCC(=O)N(C)O	ZINC000005579330	561696746	/nfs/dbraw/zinc/69/67/46/561696746.db2.gz	FXXLBIJOWPXSQG-UHFFFAOYSA-N	-1	3	502.569	-1.487	1	30		KAEFHM
NC(=[NH2+])NCCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)[O-]	ZINC000026175996	561770819	/nfs/dbraw/zinc/77/08/19/561770819.db2.gz	WIUGYIPBFGZCBT-SZMVWBNQSA-N	-1	3	546.585	-1.874	1	30		KAEFHM
NC(=[NH2+])NCCC[C@H](NC([O-])=NS(=O)(=O)c1ccc(F)cc1)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000026736511	561817605	/nfs/dbraw/zinc/81/76/05/561817605.db2.gz	XKMLRZRGDOQOIS-IRXDYDNUSA-N	-1	3	583.603	-1.309	1	30		KAEFHM
Cc1ccccc1S(=O)(=O)N=C([O-])N[C@@H](CCCNC(N)=[NH2+])C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000026738519	561817741	/nfs/dbraw/zinc/81/77/41/561817741.db2.gz	VLPYOOZPTMUWCI-IRXDYDNUSA-N	-1	3	579.640	-1.349	1	30		KAEFHM
C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-]	ZINC000027523507	561865122	/nfs/dbraw/zinc/86/51/22/561865122.db2.gz	RZKGQTCQFOIRFO-HKJNTEPFSA-N	-1	3	659.698	-5.360	1	30		KAEFHM
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000027524261	561865528	/nfs/dbraw/zinc/86/55/28/561865528.db2.gz	OWYIWTBWYLMNOO-DYKIIFRCSA-N	-1	3	689.793	-3.988	1	30		KAEFHM
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)[O-])[C@@H](C)O)C(=O)[O-]	ZINC000027524262	561865545	/nfs/dbraw/zinc/86/55/45/561865545.db2.gz	FNWRAVQTWXRTDQ-UXTFNJHJSA-N	-1	3	703.820	-3.599	1	30		KAEFHM
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc(NC(=N)N)c3)CS[C@H]12)c1nsc(N)n1)C(=O)[O-]	ZINC000042802850	562087833	/nfs/dbraw/zinc/08/78/33/562087833.db2.gz	ONQLHIFFNMCMBG-FMBSSTMFSA-O	-1	3	605.639	-1.665	1	30		KAEFHM
C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000042804822	562088955	/nfs/dbraw/zinc/08/89/55/562088955.db2.gz	QFEYHMVUUAIDRD-ONARIHRQSA-N	-1	3	603.618	-1.198	1	30		KAEFHM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000043532313	562649373	/nfs/dbraw/zinc/64/93/73/562649373.db2.gz	PTPUCXITLZRKFR-DOZDZGCYSA-N	-1	3	619.745	-1.097	1	30		KAEFHM
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C(C(=O)c2ccc([O-])c(OC)c2)C(=O)O1	ZINC000044281575	562653145	/nfs/dbraw/zinc/65/31/45/562653145.db2.gz	RIDIXCFHWOHPTF-SPJPOALZSA-N	-1	3	576.507	-1.163	1	30		KAEFHM
CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000044360431	562655591	/nfs/dbraw/zinc/65/55/91/562655591.db2.gz	OVDMRTWKMWMLGN-LRVSAFIFSA-N	-1	3	530.564	-1.876	1	30		KAEFHM
CSCC[C@H](NC(=O)[C@H](C)N)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000044386749	562655988	/nfs/dbraw/zinc/65/59/88/562655988.db2.gz	COWXTCAUJXLWHD-NRKCEXBYSA-N	-1	3	548.604	-2.169	1	30		KAEFHM
CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000044387314	562656047	/nfs/dbraw/zinc/65/60/47/562656047.db2.gz	LFEGIIQKDFWTJH-NRKCEXBYSA-N	-1	3	548.604	-2.169	1	30		KAEFHM
CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000044388023	562656262	/nfs/dbraw/zinc/65/62/62/562656262.db2.gz	JRUROEHHUXXPBZ-SWQSKHBVSA-N	-1	3	590.685	-1.143	1	30		KAEFHM
CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000044406292	562656816	/nfs/dbraw/zinc/65/68/16/562656816.db2.gz	IWHUQWCRKFTTOR-DLSQIRIOSA-N	-1	3	608.725	-1.436	1	30		KAEFHM
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-]	ZINC000045356345	562661920	/nfs/dbraw/zinc/66/19/20/562661920.db2.gz	NBGHQRKTVFJIOP-STQMWFEESA-N	-1	3	504.545	-1.092	1	30		KAEFHM
NC(=[NH2+])NCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCCC(=O)N[O-])NC1=O	ZINC000049679046	562668741	/nfs/dbraw/zinc/66/87/41/562668741.db2.gz	CGGSYGIUDPYWMV-VMXMFDLUSA-N	-1	3	634.691	-1.529	1	30		KAEFHM
CCCCCCCC(=O)NCCCC[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049767527	562677637	/nfs/dbraw/zinc/67/76/37/562677637.db2.gz	MPRFJSSNBYYJCT-WIPOLACYSA-N	-1	3	541.602	-1.301	1	30		KAEFHM
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@H](N)[C@@H]3O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1=O	ZINC000049771710	562678269	/nfs/dbraw/zinc/67/82/69/562678269.db2.gz	UPAVPYRFGNRJLH-KVBVUDNJSA-N	-1	3	641.483	-1.932	1	30		KAEFHM
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@H](N)[C@H]3O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1=O	ZINC000049771712	562678310	/nfs/dbraw/zinc/67/83/10/562678310.db2.gz	UPAVPYRFGNRJLH-QFVCTNLSSA-N	-1	3	641.483	-1.932	1	30		KAEFHM
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000049780023	562681284	/nfs/dbraw/zinc/68/12/84/562681284.db2.gz	RAWJSHDBLAKMLA-VUBDRERZSA-N	-1	3	662.770	-1.530	1	30		KAEFHM
N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000049780023	562681283	/nfs/dbraw/zinc/68/12/83/562681283.db2.gz	RAWJSHDBLAKMLA-VUBDRERZSA-N	-1	3	662.770	-1.530	1	30		KAEFHM
C#Cc1nc2c(ncn2[C@@H]2O[C@H](C[N-]S(=O)(=O)CS(=O)(=O)NCCc3c(O)c4c(c(C)c3OC)COC4=O)[C@@H](O)[C@H]2O)c(N)n1	ZINC000049781948	562683130	/nfs/dbraw/zinc/68/31/30/562683130.db2.gz	NGRLZTQBDOYXCS-DFOYNDKMSA-N	-1	3	667.679	-2.259	1	30		KAEFHM
CCCCCCCCCCCCNC(=O)N[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	ZINC000049783837	562683251	/nfs/dbraw/zinc/68/32/51/562683251.db2.gz	VVWQUYILWUXEPZ-AVJIWAAKSA-N	-1	3	659.734	-1.380	1	30		KAEFHM
CCCCCCCCCCCC(=O)N[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	ZINC000049784771	562683750	/nfs/dbraw/zinc/68/37/50/562683750.db2.gz	RFJZKIGZZQRMPH-DKMYDBBBSA-N	-1	3	630.692	-1.563	1	30		KAEFHM
CCCCCCCCc1ccc(C(=O)N[C@H](C(=O)[O-])[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	ZINC000049784772	562683773	/nfs/dbraw/zinc/68/37/73/562683773.db2.gz	HAMOBKBAGTWNRX-CLUWGOKOSA-N	-1	3	664.709	-1.267	1	30		KAEFHM
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(=O)[O-])[C@@H](C)O)C(=O)[O-]	ZINC000049899088	562693032	/nfs/dbraw/zinc/69/30/32/562693032.db2.gz	UCIPLYTYSUHADZ-HKJNTEPFSA-N	-1	3	693.781	-5.113	1	30		KAEFHM
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](N)CCC(=O)[O-])[C@@H](C)O)C(=O)[O-]	ZINC000049899089	562693046	/nfs/dbraw/zinc/69/30/46/562693046.db2.gz	UNLOAKYQAXWKBL-IALLDWONSA-N	-1	3	719.819	-4.627	1	30		KAEFHM
NC(=O)CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000049938370	562695201	/nfs/dbraw/zinc/69/52/01/562695201.db2.gz	UMNQANYFRLLLGO-ATIWLJMLSA-N	-1	3	643.724	-3.508	1	30		KAEFHM
NC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000049938370	562695200	/nfs/dbraw/zinc/69/52/00/562695200.db2.gz	UMNQANYFRLLLGO-ATIWLJMLSA-N	-1	3	643.724	-3.508	1	30		KAEFHM
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)c3cc(OC)c([O-])c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)[C@@H]1O[C@@]12C	ZINC000084654094	562747143	/nfs/dbraw/zinc/74/71/43/562747143.db2.gz	ZXPKIRYZTYLFMS-TXRPEBFXSA-N	-1	3	584.527	-1.432	1	30		KAEFHM
COc1ccc(S(=O)(=O)N(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)[C@@H](C(=O)N[O-])C(C)C)cc1	ZINC000084669231	562747952	/nfs/dbraw/zinc/74/79/52/562747952.db2.gz	TUYLXABAVZEOSZ-WGVHSKNFSA-N	-1	3	547.562	-1.043	1	30		KAEFHM
CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=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)C(=O)[O-]	ZINC000095538189	562754548	/nfs/dbraw/zinc/75/45/48/562754548.db2.gz	MFAPEKVFQWZGND-SNHWRDITSA-N	-1	3	773.878	-1.132	1	30		KAEFHM
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)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000095541555	562756220	/nfs/dbraw/zinc/75/62/20/562756220.db2.gz	HANIEMUKDHKKPT-RYWAYVEBSA-N	-1	3	775.890	-2.666	1	30		KAEFHM
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)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000095541555	562756219	/nfs/dbraw/zinc/75/62/19/562756219.db2.gz	HANIEMUKDHKKPT-RYWAYVEBSA-N	-1	3	775.890	-2.666	1	30		KAEFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[O-])C(C)C)[C@H](C)O	ZINC000095543684	562757411	/nfs/dbraw/zinc/75/74/11/562757411.db2.gz	WCDVLYGVHYYVCH-GWCVGUNGSA-N	-1	3	803.915	-2.126	1	30		KAEFHM
CN1C(=O)[C@@H](Cc2ccc([O-])c(I)c2)NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)[O-])NC(=O)CNC(=O)[C@@H]1CCCNC(N)=[NH2+]	ZINC000095548782	562759498	/nfs/dbraw/zinc/75/94/98/562759498.db2.gz	YAMZNATXBQXOCJ-BDTNDASRSA-N	-1	3	764.578	-1.076	1	30		KAEFHM
COc1cc(C(=O)OC[C@]23O[C@H]2[C@@H](O)[C@@H]2C=CO[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@@H]23)ccc1[O-]	ZINC000095912673	565182554	/nfs/dbraw/zinc/18/25/54/565182554.db2.gz	JANLDILJJLTVDB-PAWPLHAXSA-N	-1	3	512.464	-2.011	1	30	biogenic,in-vitro	KAEFHM
COc1cc(C(=O)OC[C@H]2O[C@H](O[C@H]3OC=C[C@H]4[C@H](O)[C@@H]5O[C@]5(CO)[C@H]43)[C@H](O)[C@H](O)[C@H]2O)ccc1[O-]	ZINC000095919332	560054492	/nfs/dbraw/zinc/05/44/92/560054492.db2.gz	VZJHQCZRCSACOX-KZHJQIIYSA-N	-1	3	512.464	-2.011	1	30	biogenic,in-vitro	KAEFHM
NCCO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)[O-])[C@@H]1CNC(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1	ZINC000096915360	562800964	/nfs/dbraw/zinc/80/09/64/562800964.db2.gz	JVELCCSURZNRBM-UCJBLXQYSA-N	-1	3	589.569	-3.493	1	30		KAEFHM
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H](N)[C@@H]3O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O	ZINC000150592674	562846334	/nfs/dbraw/zinc/84/63/34/562846334.db2.gz	NYSNZOGAKTZNFA-HATHEDFRSA-N	-1	3	625.488	-2.331	1	30		KAEFHM
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H](N)[C@@H]3O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000150615270	562848789	/nfs/dbraw/zinc/84/87/89/562848789.db2.gz	RCQMYCGQXLLKJT-HATHEDFRSA-N	-1	3	626.472	-2.620	1	30		KAEFHM
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H](N)[C@H]3O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000150615277	562848799	/nfs/dbraw/zinc/84/87/99/562848799.db2.gz	RCQMYCGQXLLKJT-MMJZOAKISA-N	-1	3	626.472	-2.620	1	30		KAEFHM
CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000169312618	562855375	/nfs/dbraw/zinc/85/53/75/562855375.db2.gz	YHNNNOFRADRQIN-RMIXPHLWSA-N	-1	3	853.997	-3.199	1	30		KAEFHM
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H]([NH3+])[C@@H]3O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000169320811	562856505	/nfs/dbraw/zinc/85/65/05/562856505.db2.gz	TVCQEOHNUNACPT-PEHIDDGISA-N	-1	3	628.463	-1.452	1	30		KAEFHM
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H]([NH3+])[C@H]3O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000169320815	562856500	/nfs/dbraw/zinc/85/65/00/562856500.db2.gz	TVCQEOHNUNACPT-ZPVNZOLVSA-N	-1	3	628.463	-1.452	1	30		KAEFHM
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