smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(Br)ccc1C(=O)N1CCC([NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)CC1	ZINC000263257203	531141269	/nfs/dbraw/zinc/14/12/69/531141269.db2.gz	QQKWMJUMLRKZID-GUYCJALGSA-N	2	0	396.329	1.532	10	0		GDAERP
COc1ccc(C[NH2+]CCCn2cccn2)c(OC[C@H](O)C[NH+]2CCCC2)c1	ZINC000012299461	204391215	/nfs/dbraw/zinc/39/12/15/204391215.db2.gz	RYWOPUYLWOKXJE-LJQANCHMSA-N	2	0	388.512	1.907	10	0		GDAERP
COCC(=O)N1CCc2[nH]cnc2C12CC[NH+](Cc1ccc(CC[NH3+])cc1)CC2	ZINC000095518142	205484515	/nfs/dbraw/zinc/48/45/15/205484515.db2.gz	FDMDRCRQILJMNP-UHFFFAOYSA-N	2	0	397.523	1.433	10	0		GDAERP
Cc1cc(Br)ccc1C(=O)N1CCC([NH2+]C[C@H]2C[NH2+]C[C@@H]2O)CC1	ZINC000263257200	531140973	/nfs/dbraw/zinc/14/09/73/531140973.db2.gz	QQKWMJUMLRKZID-DYVFJYSZSA-N	2	0	396.329	1.532	10	0		GDAERP
O=C(C[N@@H+]1CCS[C@@H]2COCC[C@H]21)N1CCN(Cc2cccs2)CC1	ZINC000246965560	531071147	/nfs/dbraw/zinc/07/11/47/531071147.db2.gz	NHCMIBNEKAGJIY-IAGOWNOFSA-N	2	0	381.567	1.599	10	0		GDAERP
CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cccc(C)c1	ZINC000045966765	205099796	/nfs/dbraw/zinc/09/97/96/205099796.db2.gz	YPQMEOWSJQMOFR-HXUWFJFHSA-N	2	0	386.540	1.743	10	0		GDAERP
COCCN1C(=O)C[C@@H](C[NH2+]Cc2cnccc2N(C)C)[C@@H]1c1cnn(C)c1	ZINC000275222250	570688799	/nfs/dbraw/zinc/68/87/99/570688799.db2.gz	CCGZXSFEHULTER-MGPUTAFESA-N	2	0	386.500	1.207	10	0		GDAERP
CC[N@@H+]1CC[C@H]([NH2+]C[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2C)[C@@H](C)C1	ZINC000252537316	209037647	/nfs/dbraw/zinc/03/76/47/209037647.db2.gz	KYFPYKHWSYQFMN-WRGRXTPVSA-N	2	0	391.560	1.584	10	0		GDAERP
C[N@H+]1CC=C(c2noc(CCC(=O)NCC[NH+]3CCc4ccccc4C3)n2)CC1	ZINC000033069159	570776596	/nfs/dbraw/zinc/77/65/96/570776596.db2.gz	ABUUMQVPXRZDNM-UHFFFAOYSA-N	2	0	395.507	1.896	10	0		GDAERP
CC[N@@H+]1CC[C@@H]([NH2+]C[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2C)[C@H](C)C1	ZINC000252537315	209037411	/nfs/dbraw/zinc/03/74/11/209037411.db2.gz	KYFPYKHWSYQFMN-UKHYVGRKSA-N	2	0	391.560	1.584	10	0		GDAERP
CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cccc(C)c1	ZINC000045966768	570649988	/nfs/dbraw/zinc/64/99/88/570649988.db2.gz	YPQMEOWSJQMOFR-FQEVSTJZSA-N	2	0	386.540	1.743	10	0		GDAERP
CC[NH+]1CCN(CCNC(=O)c2nc(C)n(C3CC[NH+](C)CC3)c2C)CC1	ZINC000065257283	570885791	/nfs/dbraw/zinc/88/57/91/570885791.db2.gz	AVHCCIDLLNDVHV-UHFFFAOYSA-N	2	0	376.549	1.134	10	0		GDAERP
Cc1cccc(C(=O)N(CC[N@H+]2CCCC[C@@H]2C)CC(=O)N2CC[NH2+]CC2)c1	ZINC000033032726	570670092	/nfs/dbraw/zinc/67/00/92/570670092.db2.gz	GKOCAURQBQTEIH-IBGZPJMESA-N	2	0	386.540	1.743	10	0		GDAERP
Cc1cc(Br)ccc1C(=O)N1CCC([NH2+]C[C@H]2C[NH2+]C[C@H]2O)CC1	ZINC000263257198	531141300	/nfs/dbraw/zinc/14/13/00/531141300.db2.gz	QQKWMJUMLRKZID-CXAGYDPISA-N	2	0	396.329	1.532	10	0		GDAERP
COc1ccc(C[NH2+]CCCn2cccn2)c(OC[C@@H](O)C[NH+]2CCCC2)c1	ZINC000012299460	570295567	/nfs/dbraw/zinc/29/55/67/570295567.db2.gz	RYWOPUYLWOKXJE-IBGZPJMESA-N	2	0	388.512	1.907	10	0		GDAERP
CS(=O)(=O)Nc1ccc([C@H](O)C[NH+]2CCN(c3cc[nH+]cc3)CC2)cc1	ZINC000013888718	209234633	/nfs/dbraw/zinc/23/46/33/209234633.db2.gz	MXVFGNOLZDAKQJ-GOSISDBHSA-N	2	0	376.482	1.309	10	0		GDAERP
Cc1ccc(C(=O)N(CCC[NH+]2CCCCC2)CC(=O)N2CC[NH2+]CC2)cc1	ZINC000033032716	210616657	/nfs/dbraw/zinc/61/66/57/210616657.db2.gz	JGOXGHIXGVXWQF-UHFFFAOYSA-N	2	0	386.540	1.745	10	0		GDAERP
CC[NH+]1CCN(Cc2ccc(OC)cc2OC[C@H](O)C[NH+]2CCCC2)CC1	ZINC000019838701	210302339	/nfs/dbraw/zinc/30/23/39/210302339.db2.gz	FOYMBLWSSRVRIU-LJQANCHMSA-N	2	0	377.529	1.668	10	0		GDAERP
COCCN1C(=O)C[C@@H](C[NH2+]C2CC[NH+](C(C)C)CC2)[C@@H]1c1cnn(C)c1	ZINC000328634823	209150707	/nfs/dbraw/zinc/15/07/07/209150707.db2.gz	UGTQWMFHKZVONZ-OXJNMPFZSA-N	2	0	377.533	1.419	10	0		GDAERP
CC[N@@H+]1CC[C@@H]([NH2+]C[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2C)[C@@H](C)C1	ZINC000252537314	570991655	/nfs/dbraw/zinc/99/16/55/570991655.db2.gz	KYFPYKHWSYQFMN-ICSUOEFDSA-N	2	0	391.560	1.584	10	0		GDAERP
CCOc1cc(C[NH2+]CCC[NH2+]CCO)ccc1OCC(=O)NC(C)(C)C	ZINC000013732990	210086548	/nfs/dbraw/zinc/08/65/48/210086548.db2.gz	MSXYWYSAMSJWFI-UHFFFAOYSA-N	2	0	381.517	1.440	10	0		GDAERP
C[NH+](C)CCCNC(=O)CC[C@H]1CN(Cc2cccnc2)CC[C@H]1[NH+](C)C	ZINC000011913306	570592333	/nfs/dbraw/zinc/59/23/33/570592333.db2.gz	MESQIVCBKTWWFY-VQTJNVASSA-N	2	0	375.561	1.682	10	0		GDAERP
CCCCC[C@@H](O)[C@@H](O)[C@@H]1C=CC[C@H]2CC(=O)NCCCC[NH2+]CCC[N@@H+]21	ZINC000004098772	560196142	/nfs/dbraw/zinc/19/61/42/560196142.db2.gz	KZZKPJBKEJKNAK-HUUJSLGLSA-N	2	0	381.561	1.567	10	0	in-vitro	GDAERP
CC[N@@H+]1CC[C@H]([NH2+]C[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2C)[C@H](C)C1	ZINC000252537317	570991543	/nfs/dbraw/zinc/99/15/43/570991543.db2.gz	KYFPYKHWSYQFMN-ZWVMGRIOSA-N	2	0	391.560	1.584	10	0		GDAERP
CS(=O)(=O)Nc1ccc([C@@H](O)C[NH+]2CCN(c3cc[nH+]cc3)CC2)cc1	ZINC000033903241	209244763	/nfs/dbraw/zinc/24/47/63/209244763.db2.gz	MXVFGNOLZDAKQJ-SFHVURJKSA-N	2	0	376.482	1.309	10	0		GDAERP
O[C@H](COc1cccc(Br)c1)C[N@@H+]1CC[C@H](CN2CCOCC2)C1	ZINC000172940861	530619807	/nfs/dbraw/zinc/61/98/07/530619807.db2.gz	SGNKEWANDQARQN-WBVHZDCISA-N	2	0	399.329	1.843	10	0		GDAERP
O=C(C[N@@H+]1CCS[C@H]2COCC[C@H]21)N1CCN(Cc2cccs2)CC1	ZINC000246965573	531071480	/nfs/dbraw/zinc/07/14/80/531071480.db2.gz	NHCMIBNEKAGJIY-SJORKVTESA-N	2	0	381.567	1.599	10	0		GDAERP
COCCC[NH2+]Cc1cccc(OC[C@H](O)C[NH+]2CCC(C(=O)OC)CC2)c1	ZINC000012591059	221211934	/nfs/dbraw/zinc/21/19/34/221211934.db2.gz	PZMIDQKQVDWXFQ-LJQANCHMSA-N	2	0	394.512	1.437	10	0		GDAERP
Cc1cc(Br)ccc1C(=O)N1CCC([NH2+]C[C@@H]2C[NH2+]C[C@H]2O)CC1	ZINC000263257205	531141264	/nfs/dbraw/zinc/14/12/64/531141264.db2.gz	QQKWMJUMLRKZID-SUMWQHHRSA-N	2	0	396.329	1.532	10	0		GDAERP
COc1ccc(C[NH+]2CCCCC2)cc1OC[C@@H](O)CN1CC[NH+](C)CC1	ZINC000095497150	222332535	/nfs/dbraw/zinc/33/25/35/222332535.db2.gz	APEBEWHZJUPGAV-IBGZPJMESA-N	2	0	377.529	1.668	10	0		GDAERP
C[NH+](C)CCOc1ccc(CN2CC[C@@H]([NH+]3CCC(O)CC3)[C@H](O)C2)cc1	ZINC000012199342	221166794	/nfs/dbraw/zinc/16/67/94/221166794.db2.gz	RRLKEDQAEUQBHN-NHCUHLMSSA-N	2	0	377.529	1.019	10	0		GDAERP
O[C@@H](COc1cccc(Br)c1)C[N@@H+]1CC[C@H](CN2CCOCC2)C1	ZINC000172940856	530619688	/nfs/dbraw/zinc/61/96/88/530619688.db2.gz	SGNKEWANDQARQN-NVXWUHKLSA-N	2	0	399.329	1.843	10	0		GDAERP
[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)Nc1ccc2ccccc2c1	ZINC000004899780	571005115	/nfs/dbraw/zinc/00/51/15/571005115.db2.gz	HTYMMICSVLHGRB-PMACEKPBSA-N	3	0	399.539	1.848	10	0		GDAERP