smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+](CC)CCC(=O)NCc1cccc2cc3cccc(CNC(=O)CC[NH+](CC)CC)c3nc21	ZINC000045287588	563184199	/nfs/dbraw/zinc/18/41/99/563184199.db2.gz	WTDLJVZALUPRHQ-UHFFFAOYSA-N	2	0	491.680	4.084	1	5		JIBFRP
O[C@H]1C[N+]2(Cc3ccc(/C=C/c4ccc(C[N+]56CCC(CC5)[C@H](O)C6)cc4)cc3)CCC1CC2	ZINC000071341797	717133176	/nfs/dbraw/zinc/13/31/76/717133176.db2.gz	HGRQUYQWMOHZCS-KIJPFTKTSA-N	2	0	460.662	4.060	1	5		JIBFRP
CC[NH+](CC)CCC(=O)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[NH+](CC)CC)ccc1c2=O	ZINC000028378982	563062764	/nfs/dbraw/zinc/06/27/64/563062764.db2.gz	OZPBMVWVOOUJFN-UHFFFAOYSA-N	2	0	479.625	4.022	1	5		JIBFRP
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)CC[C@H](C(=O)O[C@@H]1C[C@H]3CC[C@@H](C1)[N+]3(C)C)c1ccccc1)C2	ZINC000103232159	717146175	/nfs/dbraw/zinc/14/61/75/717146175.db2.gz	PIJNRNDEKWQSIX-URMRYWJGSA-N	2	0	484.681	4.176	1	5		JIBFRP
CC(=[NH2+])N1CCC(Oc2ccc(NC/C(C)=C/c3cccc(C(N)=[NH2+])c3)cc2[N+](=O)[O-])CC1	ZINC000013441107	562963275	/nfs/dbraw/zinc/96/32/75/562963275.db2.gz	QSDWNTLRSZADID-YUGVOMFCSA-N	2	0	450.543	4.235	1	5		JIBFRP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H]([N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000095558594	717138582	/nfs/dbraw/zinc/13/85/82/717138582.db2.gz	HIOVPMQGACDEML-ZFOJZKTOSA-N	2	0	476.746	4.491	1	5		JIBFRP
CC(=[NH2+])N1CCC(Oc2ccc(NCc3ccc4ccc(C(N)=[NH2+])cc4c3)cc2[N+](=O)[O-])CC1	ZINC000013441100	562963222	/nfs/dbraw/zinc/96/32/22/562963222.db2.gz	XHHBEHJUWLOOPY-UHFFFAOYSA-N	2	0	460.538	4.485	1	5		JIBFRP
O=C(CC[NH+]1CCCC1)Nc1ccc2cc3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc2c1	ZINC000013527892	562971838	/nfs/dbraw/zinc/97/18/38/562971838.db2.gz	WQSTTZVZUNIDBE-UHFFFAOYSA-N	2	0	459.594	4.237	1	5	in-vitro	JIBFRP
O=C(NCC[NH+]1CCCCC1)c1ccc2c3c([nH]n2CC[NH+]2CCCCC2)c2ccccc2nc31	ZINC000026983550	563038628	/nfs/dbraw/zinc/03/86/28/563038628.db2.gz	KVHCRILFYPKXOQ-UHFFFAOYSA-N	2	0	472.637	4.372	1	5		JIBFRP
CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000095558231	717138809	/nfs/dbraw/zinc/13/88/09/717138809.db2.gz	HIOVPMQGACDEML-INNIVPSYSA-N	2	0	476.746	4.491	1	5		JIBFRP
C[NH+](C)CCCn1c2ccc([N+](=O)[O-])c3nc4ccc(O)cc4c(c23)n(CCC[NH+](C)C)c1=S	ZINC000031900086	563109004	/nfs/dbraw/zinc/10/90/04/563109004.db2.gz	CJPYPDQRRWUQBT-UHFFFAOYSA-N	2	0	482.610	4.391	1	5		JIBFRP
O[C@H]1C[N+]2(Cc3ccc(/C=C/c4ccc(C[N+]56CCC(CC5)[C@@H](O)C6)cc4)cc3)CCC1CC2	ZINC000071341798	717133046	/nfs/dbraw/zinc/13/30/46/717133046.db2.gz	HGRQUYQWMOHZCS-MUHMCBJKSA-N	2	0	460.662	4.060	1	5		JIBFRP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H]([N+]5(C)CCCC5)CC[C@@]43C)[C@@H]1C[C@H]([N+]1(C)CCOCC1)[C@@H]2O	ZINC000095558635	717138681	/nfs/dbraw/zinc/13/86/81/717138681.db2.gz	IVEMVUVECHEGQU-INNIVPSYSA-N	2	0	460.747	4.454	1	5		JIBFRP
O=[N+]([O-])c1ccc(C[NH2+]CCCN2CC[NH+](CCCNc3ccnc4cc(Cl)ccc43)CC2)cc1	ZINC000027643047	563048208	/nfs/dbraw/zinc/04/82/08/563048208.db2.gz	UWRGNXFDDJKACU-UHFFFAOYSA-N	2	0	497.043	4.396	1	5		JIBFRP
CC[NH+](CC)CCNc1ccc([N+](=O)[O-])c2nc3ccc(OC)cc3c(NCC[NH+](CC)CC)c12	ZINC000031852782	563108659	/nfs/dbraw/zinc/10/86/59/563108659.db2.gz	XVFFUYLEENFENO-UHFFFAOYSA-N	2	0	482.629	4.234	1	5		JIBFRP
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)CC[C@@H](C(=O)O[C@@H]1C[C@H]3CC[C@@H](C1)[N+]3(C)C)c1ccccc1)C2	ZINC000103232161	717146162	/nfs/dbraw/zinc/14/61/62/717146162.db2.gz	PIJNRNDEKWQSIX-LBLAFIJZSA-N	2	0	484.681	4.176	1	5		JIBFRP
O[C@@H]1C[N+]2(Cc3ccc(/C=C/c4ccc(C[N+]56CCC(CC5)[C@H](O)C6)cc4)cc3)CCC1CC2	ZINC000071341796	717133002	/nfs/dbraw/zinc/13/30/02/717133002.db2.gz	HGRQUYQWMOHZCS-OXBUMUKZSA-N	2	0	460.662	4.060	1	5		JIBFRP