smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCOC(=O)N=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCC[NH+](C)C	ZINC000004237016	518975512	/nfs/dbraw/zinc/97/55/12/518975512.db2.gz	RSASEUMXQROOAO-FJPMOXAOSA-N	1	0	494.658	2.361	40	30	biogenic,in-vitro	JEEBRO
C#C[C@](C)(CC)OC[C@@H](O)C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000096305972	130055501	/nfs/dbraw/zinc/05/55/01/130055501.db2.gz	VVOQRQCRKIRFFQ-KDYSTLNUSA-N	1	0	463.578	2.233	40	30		JEEBRO
N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H]([NH+]3CCC(Cc4ccccc4)CC3)[C@H]2O)c1	ZINC000012483518	526720678	/nfs/dbraw/zinc/72/06/78/526720678.db2.gz	BXTVZBSJMZAZID-UUFXTFJOSA-N	1	0	462.550	2.488	40	30	biogenic,in-vitro	JEEBRO
C/C(=N\NC(N)=[NH2+])[C@@H](C[NH+]1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000031841541	556408845	/nfs/dbraw/zinc/40/88/45/556408845.db2.gz	AWLRZHKRHJDGHC-LORZKQMCSA-N	1	0	463.538	2.438	40	30		JEEBRO
CC(=O)N1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(NC(=O)c5ccc(C#N)cc5)c43)C2)CC1	ZINC000015672364	555929324	/nfs/dbraw/zinc/92/93/24/555929324.db2.gz	IHBJBNQMPMBMMD-PZJWPPBQSA-N	1	0	459.550	2.402	40	30	biogenic,in-vitro	JEEBRO
C#C[C@@](C)(CC)OC[C@@H](O)C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000096305973	533276060	/nfs/dbraw/zinc/27/60/60/533276060.db2.gz	VVOQRQCRKIRFFQ-IDISGSTGSA-N	1	0	463.578	2.233	40	30		JEEBRO
N#CNC(=NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNC(=O)c1ccc(N)cc1	ZINC000014979634	526428676	/nfs/dbraw/zinc/42/86/76/526428676.db2.gz	CICDSYWWNDGAGD-UHFFFAOYSA-N	1	0	477.613	2.470	40	30	in-vitro	JEEBRO
CCOC(=O)C[N+]12CC[C@@]34c5cc(OC)c(OC)cc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54	ZINC000005373559	554489303	/nfs/dbraw/zinc/48/93/03/554489303.db2.gz	HOANTNWOUMHKMI-NDGVODGLSA-N	1	0	481.569	2.188	40	30		JEEBRO
N#CC1=C([O-])NC(N2CC[NH+](Cc3ccccc3)CC2)=NC12CC[NH+](Cc1ccccc1)CC2	ZINC000020673349	526498779	/nfs/dbraw/zinc/49/87/79/526498779.db2.gz	QHIGTFGAMGAUTK-XMMPIXPASA-N	1	0	456.594	2.465	40	30		JEEBRO
N#CC1=C([O-])NC(N2CC[NH+](Cc3ccccc3)CC2)=NC12CC[NH+](Cc1ccccc1)CC2	ZINC000020673352	526510932	/nfs/dbraw/zinc/51/09/32/526510932.db2.gz	QHIGTFGAMGAUTK-DEOSSOPVSA-N	1	0	456.594	2.465	40	30		JEEBRO
C/C(=N/NC(N)=[NH2+])[C@@H](C[NH+]1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000104295705	569844884	/nfs/dbraw/zinc/84/48/84/569844884.db2.gz	AWLRZHKRHJDGHC-RCPLUNSJSA-N	1	0	463.538	2.438	40	30		JEEBRO
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CC[NH+](C)CC2)C1	ZINC000059490003	569606044	/nfs/dbraw/zinc/60/60/44/569606044.db2.gz	UFIHHGRJNNURET-KRWDZBQOSA-N	1	0	494.618	2.357	40	30		JEEBRO
N#Cc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3C[NH+]2CCN(c3ncccn3)CC2)c1	ZINC000067870879	560050456	/nfs/dbraw/zinc/05/04/56/560050456.db2.gz	FEWQYKVMTUALGP-QNWVGRARSA-N	1	0	460.586	2.002	40	30	biogenic,in-vitro	JEEBRO
C#C[C@](C)(CC)OC[C@H](O)C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000096305970	130055602	/nfs/dbraw/zinc/05/56/02/130055602.db2.gz	VVOQRQCRKIRFFQ-JIPXPUAJSA-N	1	0	463.578	2.233	40	30		JEEBRO
C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C	ZINC000008436987	554588050	/nfs/dbraw/zinc/58/80/50/554588050.db2.gz	UEIVQYHYALXCBD-OTUJEKPESA-N	1	0	469.619	2.164	40	30	biogenic,in-vitro	JEEBRO
C#C[C@@](C)(CC)OC[C@H](O)C[NH+]1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1	ZINC000096305971	533276659	/nfs/dbraw/zinc/27/66/59/533276659.db2.gz	VVOQRQCRKIRFFQ-ZBLYBZFDSA-N	1	0	463.578	2.233	40	30		JEEBRO
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CC[NH+](C)CC2)C1	ZINC000059490002	569606032	/nfs/dbraw/zinc/60/60/32/569606032.db2.gz	UFIHHGRJNNURET-QGZVFWFLSA-N	1	0	494.618	2.357	40	30		JEEBRO