smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@@H+]4CC[C@H](c5ccccc5)C4)c3O)CC2)cc1	ZINC000101412870	569797264	/nfs/dbraw/zinc/79/72/64/569797264.db2.gz	PJGXFBRLOOWTGJ-QFIPXVFZSA-N	2	2	475.589	3.666	50	10		JHCALP
COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@H+]4CC[C@H](c5ccccc5)C4)c3O)CC2)cc1	ZINC000101412870	569797265	/nfs/dbraw/zinc/79/72/65/569797265.db2.gz	PJGXFBRLOOWTGJ-QFIPXVFZSA-N	2	2	475.589	3.666	50	10		JHCALP
COc1ccc(-n2c(/C=C/[NH+](C)C)c([N+](=O)[O-])c3ccc(O)c(C[NH+]4CCOCC4)c32)cc1	ZINC000022146835	555881784	/nfs/dbraw/zinc/88/17/84/555881784.db2.gz	YPQMYQKFVYGMMW-ZHACJKMWSA-N	2	2	452.511	3.617	50	10		JHCALP
CC[NH+]1CCN(c2c(C[N@H+](CCOC)Cc3cccc(F)c3O)c(C)nn2-c2ccc(F)cc2)CC1	ZINC000034836446	569665492	/nfs/dbraw/zinc/66/54/92/569665492.db2.gz	FMDDQIHWMREDJJ-UHFFFAOYSA-N	2	2	499.606	3.955	50	10		JHCALP
CC[NH+]1CCN(c2c(C[N@@H+](CCOC)Cc3cccc(F)c3O)c(C)nn2-c2ccc(F)cc2)CC1	ZINC000034836446	569665493	/nfs/dbraw/zinc/66/54/93/569665493.db2.gz	FMDDQIHWMREDJJ-UHFFFAOYSA-N	2	2	499.606	3.955	50	10		JHCALP
COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@@H+]4CC[C@@H](c5ccccc5)C4)c3O)CC2)cc1	ZINC000101412871	569797278	/nfs/dbraw/zinc/79/72/78/569797278.db2.gz	PJGXFBRLOOWTGJ-JOCHJYFZSA-N	2	2	475.589	3.666	50	10		JHCALP
COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@H+]4CC[C@@H](c5ccccc5)C4)c3O)CC2)cc1	ZINC000101412871	569797279	/nfs/dbraw/zinc/79/72/79/569797279.db2.gz	PJGXFBRLOOWTGJ-JOCHJYFZSA-N	2	2	475.589	3.666	50	10		JHCALP
COc1cccc(O)c1C[NH+]1CCC2(C[C@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1	ZINC000012213130	555943931	/nfs/dbraw/zinc/94/39/31/555943931.db2.gz	FVERRYWMKMSHND-QLUGYHCRSA-N	2	2	475.633	3.861	50	10		JHCALP
CC[NH+](CC)CCNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(OC)cc4)CC3)c2c1	ZINC000065001977	520684043	/nfs/dbraw/zinc/68/40/43/520684043.db2.gz	CKRQUAUBCQJQEM-UHFFFAOYSA-N	2	2	461.610	3.642	50	10		JHCALP
COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2O)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1	ZINC000299791384	570176970	/nfs/dbraw/zinc/17/69/70/570176970.db2.gz	FAIXMBONURFOAV-NZQKXSOJSA-N	2	2	468.594	3.611	50	10		JHCALP
COC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2O)CC[C@H]1[NH+]1CCc2cc(OC)c(OC)cc2C1	ZINC000299791384	570176972	/nfs/dbraw/zinc/17/69/72/570176972.db2.gz	FAIXMBONURFOAV-NZQKXSOJSA-N	2	2	468.594	3.611	50	10		JHCALP
COC(=O)CC[C@H]1C[NH+](Cc2ccccc2O)CC[C@H]1[N@@H+]1CCc2cc(OC)c(OC)cc2C1	ZINC000299791384	570176974	/nfs/dbraw/zinc/17/69/74/570176974.db2.gz	FAIXMBONURFOAV-NZQKXSOJSA-N	2	2	468.594	3.611	50	10		JHCALP
COC(=O)CC[C@H]1C[NH+](Cc2ccccc2O)CC[C@H]1[N@H+]1CCc2cc(OC)c(OC)cc2C1	ZINC000299791384	570176976	/nfs/dbraw/zinc/17/69/76/570176976.db2.gz	FAIXMBONURFOAV-NZQKXSOJSA-N	2	2	468.594	3.611	50	10		JHCALP
C[NH+]1CCN(c2ccc3c(c2)C[NH+]=C(c2ccc4c(c2)C[NH+]=C(c2ccc(O)cc2)N4)N3)CC1	ZINC000025782463	556234522	/nfs/dbraw/zinc/23/45/22/556234522.db2.gz	YAVLDIAQICTIAJ-UHFFFAOYSA-N	3	2	452.562	3.889	50	10		JHCALP
CCOC(=O)c1c(C[NH+]2CCCC2)n(C)c2cc(-c3cccnc3)c(O)c(Cn3cc[nH+]c3)c21	ZINC000085393603	569710085	/nfs/dbraw/zinc/71/00/85/569710085.db2.gz	KXWVARGTNBLROA-UHFFFAOYSA-N	2	2	459.550	3.963	50	10		JHCALP
C[NH+](C)Cc1cc(C(C)(C)c2cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c2)cc(C[NH+](C)C)c1O	ZINC000004257717	194386231	/nfs/dbraw/zinc/38/62/31/194386231.db2.gz	LLIYAFSMVQLZQF-UHFFFAOYSA-N	4	2	456.675	3.670	50	10		JHCALP
COc1cccc(O)c1C[NH+]1CCC2(C[C@@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1	ZINC000012213125	555943915	/nfs/dbraw/zinc/94/39/15/555943915.db2.gz	FVERRYWMKMSHND-UPXASZCJSA-N	2	2	475.633	3.861	50	10		JHCALP
COC(=O)Cc1c(C)c2cc(C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)c(O)c(C)c2oc1=O	ZINC000057156125	569594593	/nfs/dbraw/zinc/59/45/93/569594593.db2.gz	DGNSGXHJABMKHV-UHFFFAOYSA-N	2	2	464.562	3.585	50	10		JHCALP