smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@H+]1CCC[C@H]1CCNc1nc2ccc(NC(=N)c3cccs3)cc2s1	ZINC000083317892	523845915	/nfs/dbraw/zinc/84/59/15/523845915.db2.gz	DTHJEOKOWDOEHO-AWEZNQCLSA-N	1	1	385.562	4.291	10	30		GIEEMO
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4([C@H]4OCC[N@H+]4C5)[C@@H]3CC2)[C@@H]1OC(C)=O	ZINC000056871278	291135051	/nfs/dbraw/zinc/13/50/51/291135051.db2.gz	YHPDTHOCMSACJY-GHLDWZHFSA-N	1	1	385.548	4.149	10	30	biogenic,in-vitro	GIEEMO
COc1cc2c(cc1OC)C(=O)/C(=C/C1=CC[N@@H+](Cc3ccccc3)CC1)C2	ZINC000095079945	523021999	/nfs/dbraw/zinc/02/19/99/523021999.db2.gz	COHPXOXOTGQWNU-UDWIEESQSA-N	1	1	375.468	4.201	10	30		GIEEMO
COc1cc2c(cc1OC)C(=O)/C(=C\[C@@H]1C=C[N@H+](Cc3ccccc3)CC1)C2	ZINC000103534584	523022169	/nfs/dbraw/zinc/02/21/69/523022169.db2.gz	WLSNYMMGEMGEKW-SYERDGIWSA-N	1	1	375.468	4.405	10	30	in-vitro	GIEEMO
COc1ccc(C2=C3C(=[NH2+])C(C(=O)c4ccccc4)C=C3NC3=C2CCC3)cc1	ZINC000006589242	570485856	/nfs/dbraw/zinc/48/58/56/570485856.db2.gz	POFQMYZWUALUDS-UHFFFAOYSA-N	1	1	382.463	4.355	10	30		GIEEMO
Cc1c(/[NH+]=C/C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C	ZINC000021487108	207229452	/nfs/dbraw/zinc/22/94/52/207229452.db2.gz	ZDBHDXWPCYLXHP-ODYMTFIRSA-N	1	1	386.499	4.498	10	30		GIEEMO
Cc1ccc(C[NH+]2CCN(/C=C\C(=O)c3ccc(OC(F)F)cc3)CC2)cc1	ZINC000033580300	524451778	/nfs/dbraw/zinc/45/17/78/524451778.db2.gz	WHMFKZHKSPFCSN-KHPPLWFESA-N	1	1	386.442	4.111	10	30		GIEEMO
C=CC[N@H+](C)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1	ZINC000536952866	570470181	/nfs/dbraw/zinc/47/01/81/570470181.db2.gz	HRTYGRGSKCONAB-VWLOTQADSA-N	1	1	386.539	4.047	10	30		GIEEMO
C=CCN(C)C[C@@H](CO)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1	ZINC000536952866	570470184	/nfs/dbraw/zinc/47/01/84/570470184.db2.gz	HRTYGRGSKCONAB-VWLOTQADSA-N	1	1	386.539	4.047	10	30		GIEEMO
Cc1ccccc1C[NH+]1CCN(/C=C\C(=O)c2cccc(OC(F)F)c2)CC1	ZINC000033580320	525144068	/nfs/dbraw/zinc/14/40/68/525144068.db2.gz	LQKCWXNGLPIMMS-KTKRTIGZSA-N	1	1	386.442	4.111	10	30		GIEEMO
Cc1ccccc1C[NH+]1CCN(/C=C\C(=O)c2ccc(OC(F)F)cc2)CC1	ZINC000033580342	525141344	/nfs/dbraw/zinc/14/13/44/525141344.db2.gz	IWGRGNPEQIPHRM-KHPPLWFESA-N	1	1	386.442	4.111	10	30		GIEEMO
C=CC[N@H+](Cc1ccncc1)Cc1ccc(-c2nc(C3CCC3)cc(=O)[nH]2)cc1	ZINC000023232318	518792557	/nfs/dbraw/zinc/79/25/57/518792557.db2.gz	HQLLNHYXHJRIHZ-UHFFFAOYSA-N	1	1	386.499	4.288	10	30		GIEEMO
C=CC[N@@H+](Cc1ccncc1)Cc1ccc(-c2nc(C3CCC3)cc(=O)[nH]2)cc1	ZINC000023232318	518792568	/nfs/dbraw/zinc/79/25/68/518792568.db2.gz	HQLLNHYXHJRIHZ-UHFFFAOYSA-N	1	1	386.499	4.288	10	30		GIEEMO
COc1cc2c(cc1OC)C(=O)/C(=C\[C@H]1C=C[N@H+](Cc3ccccc3)CC1)C2	ZINC000103534577	523023031	/nfs/dbraw/zinc/02/30/31/523023031.db2.gz	WLSNYMMGEMGEKW-BRLDDBHUSA-N	1	1	375.468	4.405	10	30	in-vitro	GIEEMO
C=CC[N@H+](C)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1	ZINC000675058473	570903169	/nfs/dbraw/zinc/90/31/69/570903169.db2.gz	HRTYGRGSKCONAB-RUZDIDTESA-N	1	1	386.539	4.047	10	30		GIEEMO
C=CCN(C)C[C@H](CO)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1	ZINC000675058473	570903172	/nfs/dbraw/zinc/90/31/72/570903172.db2.gz	HRTYGRGSKCONAB-RUZDIDTESA-N	1	1	386.539	4.047	10	30		GIEEMO
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([N@@H+](CCC)CC1CC1)C2	ZINC000014745360	212100068	/nfs/dbraw/zinc/10/00/68/212100068.db2.gz	QWBYFFLFWDXWQT-HXUWFJFHSA-N	1	1	398.595	4.065	10	30		GIEEMO
C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)OCC)c1ccnc2ccc(OC)cc21	ZINC000003873877	212078582	/nfs/dbraw/zinc/07/85/82/212078582.db2.gz	NSBRKSWSLRQPJW-QDGJQWLKSA-N	1	1	396.487	4.354	10	30		GIEEMO