smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1CC[NH+](CCC[NH2+]Cc2cccc(F)c2O)CC1	ZINC000164939033	379028224	/nfs/dbraw/zinc/02/82/24/379028224.db2.gz	WPXWLGNUHWBWCH-UHFFFAOYSA-N	0	2	280.387	2.743	10	10		CFCELN
NC1=CC(=[NH+]Nc2cccc(S(=O)(=O)[O-])c2)C=CC1=O	ZINC000038646964	174150909	/nfs/dbraw/zinc/15/09/09/174150909.db2.gz	KAIXUKQIBZNQND-CCEZHUSRSA-N	0	2	293.304	2.637	10	10		CFCELN
Cc1nc(C[NH2+]Cc2cccc(F)c2[O-])cs1	ZINC000158734081	650235058	/nfs/dbraw/zinc/23/50/58/650235058.db2.gz	NMZOTPNJYABQPY-UHFFFAOYSA-N	0	2	252.314	2.586	10	10		CFCELN
Cc1nc(CNCc2cccc(F)c2O)cs1	ZINC000158734081	650235060	/nfs/dbraw/zinc/23/50/60/650235060.db2.gz	NMZOTPNJYABQPY-UHFFFAOYSA-N	0	2	252.314	2.586	10	10		CFCELN
O=c1cc(Cc2ccc(O)c(O)c2)oc2cc(O)ccc12	ZINC000013797584	372049605	/nfs/dbraw/zinc/04/96/05/372049605.db2.gz	AERADEZJMNEWMZ-UHFFFAOYSA-N	0	2	284.267	2.501	10	10	in-vivo	CFCELN
C[N@H+](CCC(=O)[O-])c1ccc(OC2CCCC2)cc1	ZINC000076362173	177002786	/nfs/dbraw/zinc/00/27/86/177002786.db2.gz	LKWLCRYNPLXPSX-UHFFFAOYSA-N	0	2	263.337	2.919	10	10		CFCELN
C[N@@H+](CCC(=O)[O-])c1ccc(OC2CCCC2)cc1	ZINC000076362173	177002787	/nfs/dbraw/zinc/00/27/87/177002787.db2.gz	LKWLCRYNPLXPSX-UHFFFAOYSA-N	0	2	263.337	2.919	10	10		CFCELN
COc1ccc([N@H+](C)CCC(=O)[O-])cc1C(C)(C)C	ZINC000076372174	177008419	/nfs/dbraw/zinc/00/84/19/177008419.db2.gz	VEACWOGYLLPLBI-UHFFFAOYSA-N	0	2	265.353	2.904	10	10		CFCELN
COc1ccc([N@@H+](C)CCC(=O)[O-])cc1C(C)(C)C	ZINC000076372174	177008422	/nfs/dbraw/zinc/00/84/22/177008422.db2.gz	VEACWOGYLLPLBI-UHFFFAOYSA-N	0	2	265.353	2.904	10	10		CFCELN
CCCc1cc(O)cc2c1C(=O)c1c(O)cc(O)cc1C2=O	ZINC000005561374	170114362	/nfs/dbraw/zinc/11/43/62/170114362.db2.gz	JLGHVXJQLZFPRR-UHFFFAOYSA-N	0	2	298.294	2.531	10	10	in-vitro	CFCELN
O=c1c(O)c(-c2ccccc2)oc2c(O)c(O)ccc12	ZINC000014807577	372074351	/nfs/dbraw/zinc/07/43/51/372074351.db2.gz	QKTZPMYUFWMYGD-UHFFFAOYSA-N	0	2	270.240	2.577	10	10		CFCELN
O=c1c(-c2ccccc2)coc2c(O)c(O)ccc12	ZINC000006557715	170213078	/nfs/dbraw/zinc/21/30/78/170213078.db2.gz	HNPAPWSBQJTTPD-UHFFFAOYSA-N	0	2	254.241	2.871	10	10		CFCELN
COC(=O)c1sc2c(cnc3cc(OC)ccc23)c1O	ZINC000053994650	292041016	/nfs/dbraw/zinc/04/10/16/292041016.db2.gz	BPTCGAJNUJRACW-UHFFFAOYSA-N	0	2	289.312	2.950	10	10		CFCELN
CS(=O)(=O)Nc1cc(Cl)c(O)c(Cl)c1Cl	ZINC000005275122	170082133	/nfs/dbraw/zinc/08/21/33/170082133.db2.gz	JGSKUZPPYDZPEV-UHFFFAOYSA-N	0	2	290.555	2.724	10	10		CFCELN
COC(=O)c1sc2c(cnc3ccc(OC)cc23)c1O	ZINC000026508040	292041025	/nfs/dbraw/zinc/04/10/25/292041025.db2.gz	KEGFDAWDYZZZRB-UHFFFAOYSA-N	0	2	289.312	2.950	10	10		CFCELN
COc1ccc(-c2coc3c(O)c(O)ccc3c2=O)cc1	ZINC000006484557	170204658	/nfs/dbraw/zinc/20/46/58/170204658.db2.gz	DLXIJJURUIXRFK-UHFFFAOYSA-N	0	2	284.267	2.880	10	10	biogenic,in-vitro	CFCELN
O=c1c(O)ccc2oc(-c3ccc(O)cc3)cc(O)c1-2	ZINC000090713237	180028951	/nfs/dbraw/zinc/02/89/51/180028951.db2.gz	VMOBMZZJONPCOW-UHFFFAOYSA-N	0	2	270.240	2.577	10	10		CFCELN
Nc1ccc(CCc2[nH]c3ccc(C(=O)[O-])cc3[nH+]2)cc1	ZINC000009379623	170375682	/nfs/dbraw/zinc/37/56/82/170375682.db2.gz	PSFOSITVZDLHKA-UHFFFAOYSA-N	0	2	281.315	2.629	10	10		CFCELN
Oc1c(Cl)cc(Cl)cc1CN1CCn2ccnc2C1	ZINC000134210829	646305438	/nfs/dbraw/zinc/30/54/38/646305438.db2.gz	AVRPOEJDCKCQDO-UHFFFAOYSA-N	0	2	298.173	2.911	10	10		CFCELN
COCC1=NN(C)C(=O)C1=NNc1ccc(C)cc1	ZINC000254492334	383468269	/nfs/dbraw/zinc/46/82/69/383468269.db2.gz	LCQYFMGLGCTYJK-UHFFFAOYSA-N	0	2	260.297	2.996	10	10		CFCELN
COC(=O)c1sc2c(cnc3c(OC)cccc23)c1O	ZINC000026508035	292040926	/nfs/dbraw/zinc/04/09/26/292040926.db2.gz	YJOJOAVPTNLIMQ-UHFFFAOYSA-N	0	2	289.312	2.950	10	10		CFCELN
O=C1CC(c2ccc(O)cc2)=NN1c1ccccc1	ZINC000051943968	373420184	/nfs/dbraw/zinc/42/01/84/373420184.db2.gz	OCCAWBSATJWYMQ-UHFFFAOYSA-N	0	2	252.273	2.533	10	10		CFCELN