smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCC(=O)Oc1ccc(N[N+](=O)c2ccc(CCCC)cc2)cc1	ZINC000004753743	570402679	/nfs/dbraw/zinc/40/26/79/570402679.db2.gz	MRTHLMUYMDREMJ-IZHYLOQSSA-N	1	0	382.504	6.831	10	10		GKCERO
COc1cccc2c(-c3ccc4c(c3O)[C@@H](C)[NH2+][C@H](C)C4)c(C)cc(OC)c12	ZINC000003872315	204021760	/nfs/dbraw/zinc/02/17/60/204021760.db2.gz	MXIZZLBQRBAZEX-HUUCEWRRSA-N	1	0	377.484	5.133	10	10	biogenic,in-vitro	GKCERO
C[C@H]([C@H](O)c1ccccc1)[N@H+](C)CC=C1c2ccccc2CCc2ccccc21	ZINC000005751639	204149807	/nfs/dbraw/zinc/14/98/07/204149807.db2.gz	BHVGOYREXHCFOE-HRFSGMKKSA-N	1	0	383.535	5.271	10	10	in-man	GKCERO
CC(C)=CCC[N+](C)(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21	ZINC000097477188	717141429	/nfs/dbraw/zinc/14/14/29/717141429.db2.gz	LDPHCAAOIOGJTP-RGVLZGJSSA-N	1	0	399.023	7.059	10	10		GKCERO
COc1ccc2c(c1)C(C)(C)[C@@H](C)/[N+]2=C\C=C1\N(C)c2ccccc2C1(C)C	ZINC000005141647	220835306	/nfs/dbraw/zinc/83/53/06/220835306.db2.gz	NGDUUCNDIVNLHQ-QGZVFWFLSA-N	1	0	375.536	5.401	10	10		GKCERO
CC1CC[NH+](Cc2cc(CSc3ccccc3)c3cccnc3c2O)CC1	ZINC000059386153	222057481	/nfs/dbraw/zinc/05/74/81/222057481.db2.gz	FLPSJSVKPAIUMO-UHFFFAOYSA-N	1	0	378.541	5.465	10	10		GKCERO
C[C@@H]([C@H](O)c1ccccc1)[N@H+](C)CC=C1c2ccccc2CCc2ccccc21	ZINC000001482200	209330918	/nfs/dbraw/zinc/33/09/18/209330918.db2.gz	BHVGOYREXHCFOE-DCFHFQCYSA-N	1	0	383.535	5.271	10	10	in-vivo	GKCERO
CCN1c2ccccc2C=C/C1=C\C=C/c1ccc2c3ccccc3oc2[n+]1CC	ZINC000039126916	136153725	/nfs/dbraw/zinc/15/37/25/136153725.db2.gz	RNDCSIGAVUHFTF-UHFFFAOYSA-N	1	0	393.510	6.344	10	10		GKCERO
CC/C(=C(/c1ccc(OCC[NH2+]C)cc1)c1ccc(O)c(O)c1)c1ccccc1	ZINC000503899849	528748218	/nfs/dbraw/zinc/74/82/18/528748218.db2.gz	DWUPFOCVVZOWAO-YYDJUVGSSA-N	1	0	389.495	5.065	10	10		GKCERO
Oc1ccc(-c2ccnc3cc(Cl)ccc32)cc1C[NH2+]CCc1ccccc1	ZINC000299777924	222787160	/nfs/dbraw/zinc/78/71/60/222787160.db2.gz	ORTPZGGTUZCSBW-UHFFFAOYSA-N	1	0	388.898	5.593	10	10		GKCERO
CN(C)c1ccc(/C=C/c2scc(-c3ccc(-c4ccccc4)cc3)[n+]2C)cc1	ZINC000004215011	204033534	/nfs/dbraw/zinc/03/35/34/204033534.db2.gz	FLIFVPQCMBENHZ-UHFFFAOYSA-N	1	0	397.567	6.143	10	10	in-man	GKCERO
CC[n+]1c(/C=C2\C=Cc3cc(OC)ccc3N2CC)sc2ccc(Cl)cc21	ZINC000005128457	220832754	/nfs/dbraw/zinc/83/27/54/220832754.db2.gz	QEJMDTWHOSHETK-UHFFFAOYSA-N	1	0	397.951	5.765	10	10		GKCERO