smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc(CN2CCC[N@H+](Cc3cc(Br)cc(C)c3O)CC2)no1	ZINC000183394828	552307863	/nfs/dbraw/zinc/30/78/63/552307863.db2.gz	KWLAFXIYJPRDSU-UHFFFAOYSA-N	1	0	395.301	2.862	10	10		GFCERO
CN1CCc2cc(C[N@@H+]3CCC[C@@H](c4n[nH]cc4CN4CCOCC4)C3)ccc21	ZINC000328634355	570723379	/nfs/dbraw/zinc/72/33/79/570723379.db2.gz	MQQMSOZDETZFCI-HXUWFJFHSA-N	1	0	395.551	2.614	10	10		GFCERO
Nc1ccc2c(c1)[nH+]c1cc(N)ccc1c2Nc1ccc(S(N)(=O)=O)cc1	ZINC000005161937	204116805	/nfs/dbraw/zinc/11/68/05/204116805.db2.gz	NFPWNFDOZNXLDR-UHFFFAOYSA-N	1	0	379.445	2.943	10	10		GFCERO
Cn1cc(CN2CCC[N@H+](Cc3cccc(Br)c3[O-])CC2)cn1	ZINC000121576963	677399683	/nfs/dbraw/zinc/39/96/83/677399683.db2.gz	WQPNRWNGZHMVLT-UHFFFAOYSA-N	1	0	379.302	2.596	10	10		GFCERO
Cc1nc(CN2CCC[N@H+](Cc3cc(Br)ccc3O)CC2)no1	ZINC000179214217	552187503	/nfs/dbraw/zinc/18/75/03/552187503.db2.gz	OHOLLLDCXGXVEU-UHFFFAOYSA-N	1	0	381.274	2.554	10	10		GFCERO
COc1cc(Br)cc(C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)c1O	ZINC000128499284	551349854	/nfs/dbraw/zinc/34/98/54/551349854.db2.gz	XNHCJZDGRNUCRG-GFCCVEGCSA-N	1	0	381.274	2.667	10	10		GFCERO
CCOC(=O)Nc1cc2c(c(N)[nH+]1)N=C(CN(C)c1ccc(OC)cc1)CN2	ZINC000025998546	206301641	/nfs/dbraw/zinc/30/16/41/206301641.db2.gz	JXRPMBFHIKMFHG-UHFFFAOYSA-N	1	0	384.440	2.875	10	10		GFCERO
COc1ccc(N2CC[N@H+](Cc3ccc(N4CCNC4=O)cc3)[C@H](C)C2)cc1	ZINC000072158645	136167281	/nfs/dbraw/zinc/16/72/81/136167281.db2.gz	MOXXCKVHOLHDKE-QGZVFWFLSA-N	1	0	380.492	2.936	10	10		GFCERO
COc1cc(Br)cc(C[N@@H+]2CCC[C@H](Cn3cncn3)C2)c1O	ZINC000128499039	551349613	/nfs/dbraw/zinc/34/96/13/551349613.db2.gz	XNHCJZDGRNUCRG-LBPRGKRZSA-N	1	0	381.274	2.667	10	10		GFCERO
C[N@H+](Cc1cc(Br)ccc1O)C1CCN(CCn2cccn2)CC1	ZINC000121188637	551229239	/nfs/dbraw/zinc/22/92/39/551229239.db2.gz	FSQVBYLUHHVISG-UHFFFAOYSA-N	1	0	393.329	2.948	10	10		GFCERO
COc1ccc(N2CC[NH+](CC[C@@H]3OCCc4cc(C(N)=O)ccc43)CC2)cc1	ZINC000013779784	209236244	/nfs/dbraw/zinc/23/62/44/209236244.db2.gz	OCFFXDBBLHVFSW-QFIPXVFZSA-N	1	0	395.503	2.620	10	10		GFCERO
CN1CCc2cc(C[N@@H+]3CCC[C@H](c4n[nH]cc4CN4CCOCC4)C3)ccc21	ZINC000328634354	570723408	/nfs/dbraw/zinc/72/34/08/570723408.db2.gz	MQQMSOZDETZFCI-FQEVSTJZSA-N	1	0	395.551	2.614	10	10		GFCERO
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2O)OCO3)CCN1C	ZINC000030726937	212116862	/nfs/dbraw/zinc/11/68/62/212116862.db2.gz	LMGZCSKYOKDBES-AEFFLSMTSA-N	1	0	399.399	2.579	10	10	endogenous,in-man	GFCERO
CC[NH+](CC)CCNC(=O)c1ccc(/C=C2/SC(=S)N(C)C2=O)cc1	ZINC000027532994	551123264	/nfs/dbraw/zinc/12/32/64/551123264.db2.gz	BKPCJLKQPXQNBI-NTCAYCPXSA-N	1	0	377.535	2.589	10	10		GFCERO
COc1ccc(N2CC[N@H+](Cc3ccc(N4CCNC4=O)cc3)[C@@H](C)C2)cc1	ZINC000072158646	136167198	/nfs/dbraw/zinc/16/71/98/136167198.db2.gz	MOXXCKVHOLHDKE-KRWDZBQOSA-N	1	0	380.492	2.936	10	10		GFCERO
Cn1cc(CN2CCC[N@H+](Cc3cc(Br)ccc3O)CC2)cn1	ZINC000121538496	551236451	/nfs/dbraw/zinc/23/64/51/551236451.db2.gz	SKYCPGRFMAMMFP-UHFFFAOYSA-N	1	0	379.302	2.596	10	10		GFCERO
CCOCC[N@@H+]1CCN(Cc2cc(Br)cc(OC)c2O)C[C@H]1C	ZINC000245808171	655428606	/nfs/dbraw/zinc/42/86/06/655428606.db2.gz	YXIQGSLYZNUXED-CYBMUJFWSA-N	1	0	387.318	2.706	10	10		GFCERO
CC(C)c1cc(C(=O)N2Cc3ccc(N4CC[NH2+]CC4)cc3C2)c(O)cc1O	ZINC000058582554	535359072	/nfs/dbraw/zinc/35/90/72/535359072.db2.gz	YCAYPVJEOCBCCR-UHFFFAOYSA-N	1	0	381.476	2.787	10	10		GFCERO
CCOCC[N@@H+]1CCN(Cc2cc(Br)cc(OC)c2O)C[C@@H]1C	ZINC000120868894	677398084	/nfs/dbraw/zinc/39/80/84/677398084.db2.gz	YXIQGSLYZNUXED-ZDUSSCGKSA-N	1	0	387.318	2.706	10	10		GFCERO
CCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2ccccc2O)CN1Cc1ccccc1Cl	ZINC000299798323	209090075	/nfs/dbraw/zinc/09/00/75/209090075.db2.gz	SEZNTYLBWKCONV-MJGOQNOKSA-N	1	0	387.911	2.914	10	10		GFCERO
CC(C)N1C(=O)N(C)C2(CC[NH+](Cc3ccc(N4CCCC4)cc3)CC2)C1=O	ZINC000014541772	207023678	/nfs/dbraw/zinc/02/36/78/207023678.db2.gz	VKMPVSLHNXAOGR-UHFFFAOYSA-N	1	0	384.524	2.924	10	10		GFCERO
Cc1ccc(N2CCC[N@H+](Cc3cc(Br)ccc3O)CC2)nn1	ZINC000093151156	655018008	/nfs/dbraw/zinc/01/80/08/655018008.db2.gz	DJPILMAZHWOFMH-UHFFFAOYSA-N	1	0	377.286	2.965	10	10		GFCERO
CC[C@@H]1CN(Cc2cc(Br)cc(OC)c2O)CC[N@@H+]1CCOC	ZINC000120919086	677398472	/nfs/dbraw/zinc/39/84/72/677398472.db2.gz	SLGDTJSMTSISHI-OAHLLOKOSA-N	1	0	387.318	2.706	10	10		GFCERO
CC[C@H]1CN(Cc2cc(Br)cc(OC)c2O)CC[N@@H+]1CCOC	ZINC000120919249	677398431	/nfs/dbraw/zinc/39/84/31/677398431.db2.gz	SLGDTJSMTSISHI-HNNXBMFYSA-N	1	0	387.318	2.706	10	10		GFCERO