smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+]CCC(=O)NCCN(CCNC(=O)Cc1c[nH]cn1)CCNC(=O)c1c2ccccc2nc2ccccc21	ZINC000026153823	561767985	/nfs/dbraw/zinc/76/79/85/561767985.db2.gz	VYAFJRTZRROSPZ-UHFFFAOYSA-N	1	0	530.633	0.967	1	5		KCBFRO
O=C(CNCCC[NH+](CCO)CCO)Nc1ccc2c3c(cccc13)C(=O)N(CCCn1ccnc1[N+](=O)[O-])C2=O	ZINC000026384688	561784114	/nfs/dbraw/zinc/78/41/14/561784114.db2.gz	QPLBARLSJSOCJG-UHFFFAOYSA-N	1	0	567.603	0.836	1	5		KCBFRO
CSCC[C@@H](C(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(N)=O)N(C)C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	ZINC000028087596	561899424	/nfs/dbraw/zinc/89/94/24/561899424.db2.gz	JFGLTJFEVVIJJN-CQJMVLFOSA-N	1	0	671.777	0.070	1	5		KCBFRO
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CSc4nnnn4CC[N+](C)(C)C)C3)[C@H](C)[C@H]12	ZINC000029215577	562006405	/nfs/dbraw/zinc/00/64/05/562006405.db2.gz	VYFLNYHAVZKQEL-OWDFPOFWSA-O	1	0	512.682	0.089	1	5		KCBFRO
C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCC(C)(C)C)C(N)=O	ZINC000029215977	562006445	/nfs/dbraw/zinc/00/64/45/562006445.db2.gz	OYRPYPPYADAWGF-MGKKLRQFSA-N	1	0	641.726	0.315	1	5		KCBFRO
CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2cccc([N+](=O)[O-])c2)CC1	ZINC000029565507	562034295	/nfs/dbraw/zinc/03/42/95/562034295.db2.gz	YFURVHHJGCZMTH-JOCHJYFZSA-N	1	0	545.622	0.147	1	5		KCBFRO
CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCCc2cccc([N+](=O)[O-])c2)CC1	ZINC000029565511	562034339	/nfs/dbraw/zinc/03/43/39/562034339.db2.gz	YFURVHHJGCZMTH-QFIPXVFZSA-N	1	0	545.622	0.147	1	5		KCBFRO
COc1cc(CNS(=O)(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-]	ZINC000029565885	562034299	/nfs/dbraw/zinc/03/42/99/562034299.db2.gz	CGXZVFVWFLKQGM-FQEVSTJZSA-N	1	0	561.621	0.113	1	5		KCBFRO
COc1cc(CNS(=O)(=O)N[C@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-]	ZINC000029565890	562034340	/nfs/dbraw/zinc/03/43/40/562034340.db2.gz	CGXZVFVWFLKQGM-HXUWFJFHSA-N	1	0	561.621	0.113	1	5		KCBFRO
CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCc2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000029566392	562034529	/nfs/dbraw/zinc/03/45/29/562034529.db2.gz	FDMOYDCQUSMNBW-HXUWFJFHSA-N	1	0	566.040	0.758	1	5		KCBFRO
CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCc2ccc(Cl)cc2[N+](=O)[O-])CC1	ZINC000029566396	562034554	/nfs/dbraw/zinc/03/45/54/562034554.db2.gz	FDMOYDCQUSMNBW-FQEVSTJZSA-N	1	0	566.040	0.758	1	5		KCBFRO
CCN(C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)[C@H](Cc1ccc([N+](=O)[O-])cc1)C(N)=O	ZINC000043322916	562647767	/nfs/dbraw/zinc/64/77/67/562647767.db2.gz	DYSJVAITJUIKQC-YTFSRNRJSA-N	1	0	588.687	0.469	1	5		KCBFRO
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C(N)=O	ZINC000049694412	562669322	/nfs/dbraw/zinc/66/93/22/562669322.db2.gz	WXDIKUQVSDMFFJ-FULHUOFVSA-N	1	0	632.682	0.019	1	5		KCBFRO
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)SCCOCCSCC(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1	ZINC000096922004	562801613	/nfs/dbraw/zinc/80/16/13/562801613.db2.gz	RUZLHYIFKXZKEC-YNDHVOHUSA-N	1	0	779.013	0.753	1	5		KCBFRO
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H](C)SCCOCCSCC(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1	ZINC000096922005	562801626	/nfs/dbraw/zinc/80/16/26/562801626.db2.gz	RUZLHYIFKXZKEC-PBBKVYRLSA-N	1	0	779.013	0.753	1	5		KCBFRO
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O	ZINC000169307195	562853774	/nfs/dbraw/zinc/85/37/74/562853774.db2.gz	FIZMIILMFJYGCS-LTUSVDMXSA-O	1	0	688.891	0.017	1	5		KCBFRO
CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O	ZINC000169307197	562853776	/nfs/dbraw/zinc/85/37/76/562853776.db2.gz	KACSAIIKRLIDPC-IIZANFQQSA-O	1	0	690.907	0.263	1	5		KCBFRO
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NCCO	ZINC000169307627	562853899	/nfs/dbraw/zinc/85/38/99/562853899.db2.gz	ZEVAPEDXLIRIMZ-OXCFDMGDSA-O	1	0	605.801	0.239	1	5		KCBFRO
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)Cc1ccccc1Br)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O	ZINC000169307645	562853905	/nfs/dbraw/zinc/85/39/05/562853905.db2.gz	QQJNCALITJKOPK-HCUBDLJJSA-O	1	0	656.643	0.351	1	5		KCBFRO
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1c[nH]c2ccccc21)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O	ZINC000169307649	562853891	/nfs/dbraw/zinc/85/38/91/562853891.db2.gz	BFTGVRCEEZIWLG-KMAVCZJNSA-O	1	0	602.757	0.141	1	5		KCBFRO
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O	ZINC000169307656	562853906	/nfs/dbraw/zinc/85/39/06/562853906.db2.gz	JORNPGJKPDUHPW-BIHRQFPBSA-O	1	0	593.746	0.156	1	5		KCBFRO
COC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)cc1	ZINC000169309068	562854232	/nfs/dbraw/zinc/85/42/32/562854232.db2.gz	ROPDIILXQVFCKR-PKAIDYEGSA-O	1	0	768.933	0.174	1	5		KCBFRO
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O)cc1	ZINC000169309070	562854278	/nfs/dbraw/zinc/85/42/78/562854278.db2.gz	BYFFGGBVCNWEAJ-LJEIBCANSA-O	1	0	760.979	0.244	1	5		KCBFRO
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O	ZINC000169309071	562854279	/nfs/dbraw/zinc/85/42/79/562854279.db2.gz	QHEMWMMKJVXDPX-YBVOJSTASA-O	1	0	710.897	0.387	1	5		KCBFRO
C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NC(CO)CO)C1CCCC1	ZINC000169309075	562854246	/nfs/dbraw/zinc/85/42/46/562854246.db2.gz	QCMLFWWQGKFXQS-NOOLENRPSA-O	1	0	576.759	0.240	1	5		KCBFRO
COC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](CO)C(N)=O)C2CCCC2)cc1	ZINC000169309512	562854332	/nfs/dbraw/zinc/85/43/32/562854332.db2.gz	OBCOUQWKBGJPFI-UWFZMRQDSA-O	1	0	780.944	0.318	1	5		KCBFRO
COC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NC(CO)CO)C2CCCC2)cc1	ZINC000169309513	562854334	/nfs/dbraw/zinc/85/43/34/562854334.db2.gz	RVSBUVWESBGOMR-OPPLUPLLSA-O	1	0	767.945	0.825	1	5		KCBFRO
CC(C)[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)NCCCC[C@@H]([NH3+])C(=O)NCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O	ZINC000195459602	562871972	/nfs/dbraw/zinc/87/19/72/562871972.db2.gz	HZOFYHIJJYTFES-CGHRXAFASA-N	1	0	667.768	0.855	1	5		KCBFRO
CC(C)[C@H]([NH3+])C(=O)N[C@H](CCC(=O)NCCCC[C@@H]([NH3+])C(=O)NCCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=O)c12)C(N)=O	ZINC000195459613	562871967	/nfs/dbraw/zinc/87/19/67/562871967.db2.gz	HZOFYHIJJYTFES-LXHIVTORSA-N	1	0	667.768	0.855	1	5		KCBFRO
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CC[N+](C)(C)CC1	ZINC000204202576	562874422	/nfs/dbraw/zinc/87/44/22/562874422.db2.gz	DKQTVGILLVULTC-WSHBGFIESA-O	1	0	621.759	0.277	1	5		KCBFRO
CC(=O)Nc1ccc(S(=O)(=O)N2CCN([N+](O)=NOc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1	ZINC000377803612	562895969	/nfs/dbraw/zinc/89/59/69/562895969.db2.gz	FBIXXOQFIIPIDK-UHFFFAOYSA-O	1	0	510.465	0.960	1	5		KCBFRO
CCN(CC)C(=O)N1CCN([N+](O)=NOc2cc(O[N-][N+](=O)N(CC)CC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377812597	562896063	/nfs/dbraw/zinc/89/60/63/562896063.db2.gz	RUSIKVWMVDNFHM-UHFFFAOYSA-N	1	0	544.526	0.909	1	5		KCBFRO
CCOC(=O)N1CCN([N+](O)=NOc2cc(O[N-][N+](=O)N(CC)CC)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377813068	562896026	/nfs/dbraw/zinc/89/60/26/562896026.db2.gz	BJGPAJKVYDIBAV-UHFFFAOYSA-N	1	0	517.456	0.604	1	5		KCBFRO
CCN(CC)C(=O)N1CCN([N+](O)=NOc2cc(O[N-][N+](=O)N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377813153	562896037	/nfs/dbraw/zinc/89/60/37/562896037.db2.gz	ZQPHUFHVFPSLOX-UHFFFAOYSA-N	1	0	516.472	0.129	1	5		KCBFRO
CCCOC(=O)N1CCN([N+](O)=NOc2cc(O[N-][N+](=O)N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377814541	562896052	/nfs/dbraw/zinc/89/60/52/562896052.db2.gz	BLCLAYZLZYGGFY-UHFFFAOYSA-N	1	0	503.429	0.213	1	5		KCBFRO
CCOC(=O)N1CCN([N+](O)=NOc2cc(O[N-][N+](=O)N3CCN(C(=O)N(CC)CC)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377814552	562896039	/nfs/dbraw/zinc/89/60/39/562896039.db2.gz	NKBSEOXGDMUFRJ-UHFFFAOYSA-N	1	0	629.588	0.341	1	5		KCBFRO
CCCCOC(=O)N1CCN([N+](O)=NOc2cc(O[N-][N+](=O)N(C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377814553	562896034	/nfs/dbraw/zinc/89/60/34/562896034.db2.gz	NUOUXIMIMZYBTL-UHFFFAOYSA-N	1	0	517.456	0.604	1	5		KCBFRO
CCOC(=O)N1CCN([N+](=O)[N-]Oc2cc(ON=[N+](O)N3CCN(C(=O)OCC)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000377848881	562896454	/nfs/dbraw/zinc/89/64/54/562896454.db2.gz	TZQGWZDHFUOOET-UHFFFAOYSA-N	1	0	602.518	0.036	1	5		KCBFRO
NC(=O)[C@@H]1CSc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1	ZINC000008691268	561707961	/nfs/dbraw/zinc/70/79/61/561707961.db2.gz	UFEUBMGMDIHOCU-UFYCRDLUSA-N	1	0	684.513	0.936	3	5		KCBFRO
CC[C@H](C)[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(F)c2OCC[C@@H](C(N)=O)NC(=O)[C@H](CCCC[NH3+])NC1=O	ZINC000008829334	561708482	/nfs/dbraw/zinc/70/84/82/561708482.db2.gz	MJLKDWXHCFXSAP-JUKXBJQTSA-N	1	0	524.550	0.245	3	5		KCBFRO