smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@H](CNC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)NS(=O)(=O)c1ccccc1	ZINC000001891848	561680145	/nfs/dbraw/zinc/68/01/45/561680145.db2.gz	CSICLXCUTLXRPU-NRFANRHFSA-N	-1	3	515.592	-0.358	1	0		KBAFHM
COc1ccc(CN(O)[C@H]2[C@@H](O)[C@@H](n3cc(I)c(=O)[n-]c3=O)O[C@H]2CO)cc1	ZINC000005845594	561699457	/nfs/dbraw/zinc/69/94/57/561699457.db2.gz	VVFLZGHRULDWKL-NHIYQJMISA-N	-1	3	505.265	-0.340	1	0		KBAFHM
CCCn1c2[n-]c(-c3ccc(OCC(=O)NCCNC(=O)C[NH2+]CC(=O)[O-])cc3)nc2c(=O)n(CCC)c1=O	ZINC000012405713	561710675	/nfs/dbraw/zinc/71/06/75/561710675.db2.gz	DLIFOYBZSVXZFZ-UHFFFAOYSA-N	-1	3	543.581	-0.341	1	0		KBAFHM
CSCC[C@H](NC=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000026012353	561765920	/nfs/dbraw/zinc/76/59/20/561765920.db2.gz	RKPIHODTKBZJJN-KFGODFMUSA-N	-1	3	532.591	-0.392	1	0		KBAFHM
CSCC[C@H](NC=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000026012368	561765927	/nfs/dbraw/zinc/76/59/27/561765927.db2.gz	RKPIHODTKBZJJN-ATIWLJMLSA-N	-1	3	532.591	-0.392	1	0		KBAFHM
CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026293609	561781028	/nfs/dbraw/zinc/78/10/28/561781028.db2.gz	TZUKELAAGJNEJW-ZMVGRULKSA-N	-1	3	587.699	-0.067	1	0		KBAFHM
N[C@@H](CS[C@@H]1CC(=O)N(CCOC(=O)CNC(=O)c2cccc(I)c2)C1=O)C(=O)[O-]	ZINC000026577975	561802628	/nfs/dbraw/zinc/80/26/28/561802628.db2.gz	QFJGNSGEEBFGPF-QWHCGFSZSA-N	-1	3	549.343	-0.163	1	0		KBAFHM
CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000026644512	561807248	/nfs/dbraw/zinc/80/72/48/561807248.db2.gz	OESOVBYJURYEBO-YXAWXADKSA-N	-1	3	631.731	-0.269	1	0		KBAFHM
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000026646147	561807446	/nfs/dbraw/zinc/80/74/46/561807446.db2.gz	IBOAOSAFARHIGC-VKESLTNKSA-N	-1	3	558.677	-0.947	1	0		KBAFHM
C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000026650677	561808348	/nfs/dbraw/zinc/80/83/48/561808348.db2.gz	DCJYUKWGMKQHGE-UDZUZDSLSA-N	-1	3	629.715	-0.419	1	0		KBAFHM
CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000026652874	561808724	/nfs/dbraw/zinc/80/87/24/561808724.db2.gz	MNILLJCEYNYNHL-ZXDAYAIVSA-N	-1	3	592.694	-0.750	1	0		KBAFHM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNS(=O)(=O)CCNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026821895	561821384	/nfs/dbraw/zinc/82/13/84/561821384.db2.gz	COAVTIPZXQNASC-HJOGWXRNSA-N	-1	3	605.714	-0.359	1	0		KBAFHM
CC[C@@H](C)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026989574	561832350	/nfs/dbraw/zinc/83/23/50/561832350.db2.gz	YCOWXEIRDISZOY-ULBJZWRRSA-N	-1	3	604.705	-0.758	1	0		KBAFHM
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O	ZINC000027187757	561842937	/nfs/dbraw/zinc/84/29/37/561842937.db2.gz	AOJDRYAPCIKYOT-FXDJZMKRSA-N	-1	3	627.699	-0.758	1	0		KBAFHM
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O	ZINC000027188194	561843023	/nfs/dbraw/zinc/84/30/23/561843023.db2.gz	AOJDRYAPCIKYOT-DUKFBQLDSA-N	-1	3	627.699	-0.758	1	0		KBAFHM
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O	ZINC000027198643	561844843	/nfs/dbraw/zinc/84/48/43/561844843.db2.gz	SBCPDNIZHLFVQX-PTRHGPIFSA-N	-1	3	629.715	-0.415	1	0		KBAFHM
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NCCCC(=O)[O-])C(C)C)C(N)=O	ZINC000027308616	561850174	/nfs/dbraw/zinc/85/01/74/561850174.db2.gz	OKXLCQCBXLVKMG-DJNSEWAMSA-N	-1	3	719.881	-0.667	1	0		KBAFHM
C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027421402	561857819	/nfs/dbraw/zinc/85/78/19/561857819.db2.gz	QGYHZSVIXXIAIQ-NSXWQBIQSA-N	-1	3	593.641	-0.854	1	0		KBAFHM
CSCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027424591	561858237	/nfs/dbraw/zinc/85/82/37/561858237.db2.gz	HYAPTVSSOGDHHM-FKBYEOEOSA-N	-1	3	573.672	-0.456	1	0		KBAFHM
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000027425174	561858273	/nfs/dbraw/zinc/85/82/73/561858273.db2.gz	OECKRQJNQOBKKH-VABKMULXSA-N	-1	3	555.632	-0.163	1	0		KBAFHM
O=C([O-])[C@@H](CNC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)NS(=O)(=O)c1ccccc1	ZINC000027523282	561864974	/nfs/dbraw/zinc/86/49/74/561864974.db2.gz	CSICLXCUTLXRPU-OAQYLSRUSA-N	-1	3	515.592	-0.358	1	0		KBAFHM
COC(=O)c1ccccc1CS(=O)(=O)[N-][C@H]1CCCCN(CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C1=O	ZINC000027859014	561886885	/nfs/dbraw/zinc/88/68/85/561886885.db2.gz	YXSHAUMNJBEKLS-ROUUACIJSA-N	-1	3	554.626	-0.894	1	0	in-vivo	KBAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028457010	561924123	/nfs/dbraw/zinc/92/41/23/561924123.db2.gz	PQWLQPITPRNMST-KNTRFNDTSA-N	-1	3	533.626	-0.122	1	0		KBAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028457460	561924148	/nfs/dbraw/zinc/92/41/48/561924148.db2.gz	HXSJKEOHHQIWJA-RTRGAHGLSA-N	-1	3	555.632	-0.164	1	0		KBAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028458143	561924428	/nfs/dbraw/zinc/92/44/28/561924428.db2.gz	RDBIYNRIENNMJJ-VVKHCXNMSA-N	-1	3	611.696	-0.319	1	0		KBAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028458147	561924433	/nfs/dbraw/zinc/92/44/33/561924433.db2.gz	RDBIYNRIENNMJJ-BAWNTXPRSA-N	-1	3	611.696	-0.319	1	0		KBAFHM
C[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000028458959	561924659	/nfs/dbraw/zinc/92/46/59/561924659.db2.gz	GFOAMGZNDQKBRK-ZMVGRULKSA-N	-1	3	553.616	-0.314	1	0		KBAFHM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O)[C@@H](C)O)C(C)C	ZINC000028636295	561941265	/nfs/dbraw/zinc/94/12/65/561941265.db2.gz	FJDPRIAVXQJFHN-GJRQJCCESA-N	-1	3	687.795	-0.418	1	0		KBAFHM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O)[C@H](C)O)C(C)C	ZINC000028636298	561941197	/nfs/dbraw/zinc/94/11/97/561941197.db2.gz	FJDPRIAVXQJFHN-FOVJPZCCSA-N	-1	3	687.795	-0.418	1	0		KBAFHM
NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)CC(=O)[O-]	ZINC000028706175	561949541	/nfs/dbraw/zinc/94/95/41/561949541.db2.gz	RTDFTJXTQRDILZ-GOSISDBHSA-N	-1	3	527.987	-0.830	1	0		KBAFHM
NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@H](CCc1cccc[n+]1[O-])NS(=O)(=O)CC(=O)[O-]	ZINC000028706178	561949511	/nfs/dbraw/zinc/94/95/11/561949511.db2.gz	RTDFTJXTQRDILZ-SFHVURJKSA-N	-1	3	527.987	-0.830	1	0		KBAFHM
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](C)C(=O)NCC(=O)[O-]	ZINC000028769110	561960731	/nfs/dbraw/zinc/96/07/31/561960731.db2.gz	HIHIVEOJKWJBFR-BLQWBTBKSA-N	-1	3	568.716	-0.272	1	0		KBAFHM
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000028818903	561965553	/nfs/dbraw/zinc/96/55/53/561965553.db2.gz	KWNMYUNJQKTHBG-FRSCJGFNSA-N	-1	3	659.810	-0.178	1	0		KBAFHM
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000028818903	561965552	/nfs/dbraw/zinc/96/55/52/561965552.db2.gz	KWNMYUNJQKTHBG-FRSCJGFNSA-N	-1	3	659.810	-0.178	1	0		KBAFHM
COC(=O)[C@@H]1CSCc2c([O-])cccc2C(=O)OC[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1	ZINC000029327414	562013520	/nfs/dbraw/zinc/01/35/20/562013520.db2.gz	UJFAOEXXDNALOU-XHSDSOJGSA-N	-1	3	541.579	-0.176	1	0		KBAFHM
COC(=O)[C@@H]1CSCc2c([O-])cccc2C(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(=O)N1	ZINC000029327419	562013499	/nfs/dbraw/zinc/01/34/99/562013499.db2.gz	UJFAOEXXDNALOU-JYJNAYRXSA-N	-1	3	541.579	-0.176	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029398598	562019206	/nfs/dbraw/zinc/01/92/06/562019206.db2.gz	PRWFWZZDQPZZRI-HSSMHZGQSA-N	-1	3	594.666	-0.804	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@H](C(=O)N[C@@H](CC)C(=O)[O-])[C@@H](C)O	ZINC000029399830	562019508	/nfs/dbraw/zinc/01/95/08/562019508.db2.gz	CTZFDGPZHFRSEU-KIXSFSHJSA-N	-1	3	581.667	-0.299	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029400200	562019643	/nfs/dbraw/zinc/01/96/43/562019643.db2.gz	AMWQJMYFEUIIBF-LJZWMIMPSA-N	-1	3	567.640	-0.687	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029400431	562019550	/nfs/dbraw/zinc/01/95/50/562019550.db2.gz	XWJUHFPSCYNIQE-YRFFXBIPSA-N	-1	3	537.614	-0.048	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029403188	562020139	/nfs/dbraw/zinc/02/01/39/562020139.db2.gz	WNTQOLPVRCSYAR-GJLLLRFJSA-N	-1	3	608.693	-0.414	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])[C@@H](C)O)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029404006	562020328	/nfs/dbraw/zinc/02/03/28/562020328.db2.gz	WMZPDXMBUBVDFT-KIXSFSHJSA-N	-1	3	581.667	-0.299	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029405842	562020604	/nfs/dbraw/zinc/02/06/04/562020604.db2.gz	XRKRQRZFRIRGEE-GJLLLRFJSA-N	-1	3	608.693	-0.414	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029407068	562020791	/nfs/dbraw/zinc/02/07/91/562020791.db2.gz	JWIDXBXDFKIZDY-LJZWMIMPSA-N	-1	3	567.640	-0.687	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029408340	562021203	/nfs/dbraw/zinc/02/12/03/562021203.db2.gz	HDNLFEQJBKXRNC-DCEKXKHFSA-N	-1	3	593.678	-0.203	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029408346	562021264	/nfs/dbraw/zinc/02/12/64/562021264.db2.gz	HDNLFEQJBKXRNC-IRZYEGJUSA-N	-1	3	593.678	-0.203	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)[O-]	ZINC000029408620	562021258	/nfs/dbraw/zinc/02/12/58/562021258.db2.gz	KRASDEPNXPJZHA-HSSMHZGQSA-N	-1	3	594.666	-0.804	1	0		KBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)O2)cc1I	ZINC000029485769	562028205	/nfs/dbraw/zinc/02/82/05/562028205.db2.gz	QADQGUOSEZFIBW-YNEHKIRRSA-N	-1	3	578.297	-0.677	1	0		KBAFHM
COP(=O)(CC(=O)OC[C@H]1O[C@@H](n2cc(I)c(=O)[n-]c2=O)C[C@@H]1O)OC	ZINC000029488852	562028950	/nfs/dbraw/zinc/02/89/50/562028950.db2.gz	RYGVMOFBUQQDNA-IVZWLZJFSA-N	-1	3	504.170	-0.181	1	0		KBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H](CO)O2)cc1I	ZINC000029544232	562029379	/nfs/dbraw/zinc/02/93/79/562029379.db2.gz	QINLZLCSSNIGOZ-YNEHKIRRSA-N	-1	3	578.297	-0.677	1	0		KBAFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H](CO)O2)cc1C(F)(F)F	ZINC000029545127	562029581	/nfs/dbraw/zinc/02/95/81/562029581.db2.gz	BXGDNOOVVUJKQL-YNEHKIRRSA-N	-1	3	520.398	-0.263	1	0		KBAFHM
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CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)[O-])CC(=O)[O-])Cc1ccccc1)NC(=O)C[C@H](CO)NC(=O)[C@@H]1CNCC[C@H]1[NH3+]	ZINC000095546339	562758450	/nfs/dbraw/zinc/75/84/50/562758450.db2.gz	CZCZZPKSTALIRI-PERWYLSZSA-N	-1	3	787.956	-0.062	1	0		KBAFHM
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CC(C)[C@H](NC(=O)Cc1[nH]c(O)nc1O)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1[nH]c(=O)[nH]c1[O-])C(C)C	ZINC000095610629	562784524	/nfs/dbraw/zinc/78/45/24/562784524.db2.gz	BJDZVNKANLDNNZ-CKQAOITASA-N	-1	3	762.865	-0.330	1	0		KBAFHM
CC(C)[C@H](NC(=O)Cc1[nH]c(O)nc1O)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1[nH]c(=O)[nH]c1[O-])C(C)C	ZINC000095610630	562784516	/nfs/dbraw/zinc/78/45/16/562784516.db2.gz	BJDZVNKANLDNNZ-DJFCSCDMSA-N	-1	3	762.865	-0.330	1	0		KBAFHM
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CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)C(C)C)C(C)C	ZINC000095613149	562786110	/nfs/dbraw/zinc/78/61/10/562786110.db2.gz	QDPOSEZTEFRZKY-AXXRKQBWSA-N	-1	3	761.918	-0.480	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095613544	562786385	/nfs/dbraw/zinc/78/63/85/562786385.db2.gz	IOJYHFBYYDCYCU-AAYIBTABSA-N	-1	3	775.905	-0.893	1	0		KBAFHM
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc([O-])c(I)c1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1	ZINC000095614329	562786554	/nfs/dbraw/zinc/78/65/54/562786554.db2.gz	MWKZPFQHDOBJHV-YWCOHWSJSA-N	-1	3	768.606	-0.907	1	0		KBAFHM
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C[C@H](NC(=O)[C@@H](CO)[N-]S(=O)(=O)Cc1cccc(C(=O)[O-])c1)C(=O)NCc1ccc(C(N)=[NH2+])cc1	ZINC000096168430	562790635	/nfs/dbraw/zinc/79/06/35/562790635.db2.gz	BBAZXQQFVDXNHA-SCLBCKFNSA-N	-1	3	505.553	-0.730	1	0		KBAFHM
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COC[C@@H]1C[C@@H](OCCOCCOCCOCCO)CN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)[N-]2	ZINC000096271864	562793953	/nfs/dbraw/zinc/79/39/53/562793953.db2.gz	LFWWHMQTYPOGNR-DLBZAZTESA-N	-1	3	516.569	-0.342	1	0		KBAFHM
C[C@]1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4)cn3)CC2)NC(=O)[N-]C1=O	ZINC000096273611	562794611	/nfs/dbraw/zinc/79/46/11/562794611.db2.gz	VSJFQUSZEQOOSY-OAQYLSRUSA-N	-1	3	538.608	-0.491	1	0		KBAFHM
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)[O-]	ZINC000096283726	562794947	/nfs/dbraw/zinc/79/49/47/562794947.db2.gz	JEUYKHCYBKEIID-KPBVZRPSSA-N	-1	3	781.974	-0.479	1	0		KBAFHM
CON[C@H](C(=O)N[C@H](C(=O)[N-]C(=O)C(F)(F)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C)C(C)C	ZINC000096902952	562797746	/nfs/dbraw/zinc/79/77/46/562797746.db2.gz	GCPMXYSPLBHQHR-IRAXVNTPSA-N	-1	3	799.870	-0.228	1	0		KBAFHM
CCOC(=O)CC[C@H](N)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[O-]	ZINC000096904229	562798192	/nfs/dbraw/zinc/79/81/92/562798192.db2.gz	CNQQUIJRGLNCNS-BVOGOJNSSA-N	-1	3	563.652	-0.379	1	0		KBAFHM
N[C@@H](CS[C@H]1CC(=O)N(CCOC(=O)CNC(=O)c2cccc(I)c2)C1=O)C(=O)[O-]	ZINC000100840711	562808207	/nfs/dbraw/zinc/80/82/07/562808207.db2.gz	QFJGNSGEEBFGPF-STQMWFEESA-N	-1	3	549.343	-0.163	1	0		KBAFHM
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CC(=O)OC[C@@H]1O[C@H](n2cc(I)c(=O)[n-]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000105506489	562825330	/nfs/dbraw/zinc/82/53/30/562825330.db2.gz	UDGXUCXYLABAHY-SVZOTFJBSA-N	-1	3	568.273	-0.603	1	0		KBAFHM
COc1ccc(CN(O)[C@@H]2[C@H](CO)O[C@@H](n3cc(I)c(=O)[n-]c3=O)[C@H]2O)cc1	ZINC000105508724	562825326	/nfs/dbraw/zinc/82/53/26/562825326.db2.gz	VVFLZGHRULDWKL-KNCOVGOOSA-N	-1	3	505.265	-0.340	1	0		KBAFHM
COc1ccc(CN(O)[C@@H]2[C@H](CO)O[C@H](n3cc(I)c(=O)[n-]c3=O)[C@H]2O)cc1	ZINC000105508727	562825335	/nfs/dbraw/zinc/82/53/35/562825335.db2.gz	VVFLZGHRULDWKL-FQLMCAECSA-N	-1	3	505.265	-0.340	1	0		KBAFHM
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1	ZINC000150542649	562844261	/nfs/dbraw/zinc/84/42/61/562844261.db2.gz	LDMFLBGDYFPRMB-MSVQFQDFSA-N	-1	3	894.502	-0.303	1	0		KBAFHM
CC(=O)N[C@@H]1[C@@H](NC(=[NH2+])[N-]C(=O)CSc2ccc3ccccc3c2)C=C(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO	ZINC000169311310	562855101	/nfs/dbraw/zinc/85/51/01/562855101.db2.gz	FRUHLAJHHRFBLQ-RNPPMORTSA-N	-1	3	532.575	-0.473	1	0		KBAFHM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(=[NH2+])[N-]C(=O)CSc1ccc2ccccc2c1	ZINC000169311311	562855084	/nfs/dbraw/zinc/85/50/84/562855084.db2.gz	FRUHLAJHHRFBLQ-CDMCTNBCSA-N	-1	3	532.575	-0.473	1	0		KBAFHM
CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000205301699	562875103	/nfs/dbraw/zinc/87/51/03/562875103.db2.gz	DFPBYWICQJMVQR-XSXWSVAESA-N	-1	3	545.637	-0.026	1	0		KBAFHM
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CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000211284320	562877093	/nfs/dbraw/zinc/87/70/93/562877093.db2.gz	LXOGLRHARJAHMA-ACUVNOOJSA-N	-1	3	646.790	-0.087	1	0		KBAFHM
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000299824808	562883401	/nfs/dbraw/zinc/88/34/01/562883401.db2.gz	CBNSLNZHGJVKNA-LSBAASHUSA-N	-1	3	632.763	-0.476	1	0		KBAFHM
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000299824808	562883400	/nfs/dbraw/zinc/88/34/00/562883400.db2.gz	CBNSLNZHGJVKNA-LSBAASHUSA-N	-1	3	632.763	-0.476	1	0		KBAFHM
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000299829337	562884805	/nfs/dbraw/zinc/88/48/05/562884805.db2.gz	LTHJWGJDQGQTFZ-JBDAPHQKSA-N	-1	3	535.646	-0.469	1	0		KBAFHM
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000299829337	562884804	/nfs/dbraw/zinc/88/48/04/562884804.db2.gz	LTHJWGJDQGQTFZ-JBDAPHQKSA-N	-1	3	535.646	-0.469	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000299830717	562885320	/nfs/dbraw/zinc/88/53/20/562885320.db2.gz	PEVUIKNJMYCCOG-LRLKTANUSA-N	-1	3	747.891	-0.027	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000299833743	562886279	/nfs/dbraw/zinc/88/62/79/562886279.db2.gz	WGNMLOKJLJZPFR-CIGSZAAZSA-N	-1	3	656.741	-0.931	1	0		KBAFHM
CO[N-]C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1	ZINC000299836517	562887210	/nfs/dbraw/zinc/88/72/10/562887210.db2.gz	HDPSAUADIDTKGP-JBACZVJFSA-N	-1	3	507.555	-0.384	1	0		KBAFHM
CO[N-]C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1	ZINC000299836517	562887209	/nfs/dbraw/zinc/88/72/09/562887209.db2.gz	HDPSAUADIDTKGP-JBACZVJFSA-N	-1	3	507.555	-0.384	1	0		KBAFHM
CO[N-]C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1	ZINC000299836517	562887208	/nfs/dbraw/zinc/88/72/08/562887208.db2.gz	HDPSAUADIDTKGP-JBACZVJFSA-N	-1	3	507.555	-0.384	1	0		KBAFHM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(=[NH2+])[N-]C(=O)CSc1cccc2ccccc21	ZINC000299840282	562888501	/nfs/dbraw/zinc/88/85/01/562888501.db2.gz	UVRXMGICDWZBSS-NTZWLTRZSA-N	-1	3	532.575	-0.473	1	0		KBAFHM
CC[C@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)[C@H](CNC(=O)[C@@H](N)CC(=O)[O-])N(Cc2ccccc2)C1=O)C(=O)NC(C)(C)C	ZINC000584905018	562905831	/nfs/dbraw/zinc/90/58/31/562905831.db2.gz	QOSIRQNYWJNZFB-WGLQCKHLSA-N	-1	3	574.679	-0.364	1	0	in-vitro	KBAFHM
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