smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCNc1cc(-c2ccc(F)cc2)[nH+]c2ccccc12	ZINC000006437020	181341671	/nfs/dbraw/zinc/34/16/71/181341671.db2.gz	WUUSWESBGKCYHF-UHFFFAOYSA-N	2	0	309.388	4.014	10	0		DIAERP
[NH3+][C@@H]1CCC[C@H]2C[N@H+](Cc3sc4ccccc4c3Cl)C[C@H]21	ZINC000228472829	333385915	/nfs/dbraw/zinc/38/59/15/333385915.db2.gz	IGNQYYLYNXFGPH-IACUBPJLSA-N	2	0	320.889	4.114	10	0		DIAERP
CC(C)(C)c1ccc(C[NH+]2CCC([C@@H]3CCC[NH2+]3)CC2)s1	ZINC000166171215	339053089	/nfs/dbraw/zinc/05/30/89/339053089.db2.gz	DQCHQQWSLWELQP-INIZCTEOSA-N	2	0	306.519	4.010	10	0		DIAERP
C[C@@H]([NH2+]C1CCN(c2cc[nH+]cc2)CC1)c1ccc(Cl)s1	ZINC000036992052	340729502	/nfs/dbraw/zinc/72/95/02/340729502.db2.gz	BYKCQXLAWIFPOC-GFCCVEGCSA-N	2	0	321.877	4.116	10	0		DIAERP
Cc1ccc([C@H](C)[NH2+]C/C=C\C[NH2+][C@@H](C)c2ccc(C)o2)o1	ZINC000348258392	335568496	/nfs/dbraw/zinc/56/84/96/335568496.db2.gz	AZVDAIFRFAFHIS-XFCCUVRLSA-N	2	0	302.418	4.047	10	0		DIAERP
Cc1[nH+]c2ccccc2c(N2CCC([N@H+]3CCC[C@H]3C)CC2)c1C	ZINC000302059526	336346090	/nfs/dbraw/zinc/34/60/90/336346090.db2.gz	BXEMOUPYKAGJTJ-OAHLLOKOSA-N	2	0	323.484	4.305	10	0		DIAERP
Cc1ccccc1[C@@H]([NH2+]CC1CC[NH+](C)CC1)c1ccccc1	ZINC000175172777	332877131	/nfs/dbraw/zinc/87/71/31/332877131.db2.gz	YJKFZVLJCJPNRT-NRFANRHFSA-N	2	0	308.469	4.016	10	0		DIAERP
Cc1ccc([C@@H](C)[NH2+]C/C=C/C[NH2+][C@@H](C)c2ccc(C)o2)o1	ZINC000182572256	525720193	/nfs/dbraw/zinc/72/01/93/525720193.db2.gz	AZVDAIFRFAFHIS-AXHPFZFWSA-N	2	0	302.418	4.047	10	0		DIAERP
CC(C)(C)[C@H]([NH3+])CC[NH+](Cc1ccccc1)Cc1ccccc1	ZINC000058058400	184072477	/nfs/dbraw/zinc/07/24/77/184072477.db2.gz	SDTKQUVPYSGNDA-HXUWFJFHSA-N	2	0	310.485	4.452	10	0		DIAERP
CC(C)[NH+]1CCC([NH2+]C2CC(c3cccc(Cl)c3)C2)CC1	ZINC000037409785	331568658	/nfs/dbraw/zinc/56/86/58/331568658.db2.gz	LYPCSCPFADSIGY-UHFFFAOYSA-N	2	0	306.881	4.048	10	0		DIAERP
[NH3+]Cc1ccccc1C[NH+](Cc1ccccc1)Cc1ccccc1	ZINC000057660814	184044870	/nfs/dbraw/zinc/04/48/70/184044870.db2.gz	GZUXVMUUQJBFNR-UHFFFAOYSA-N	2	0	316.448	4.348	10	0		DIAERP
CC(C)[C@@H]([NH3+])CC[N@H+](C)[C@@H](C)c1ccc(C(F)(F)F)cc1	ZINC000128510879	332012822	/nfs/dbraw/zinc/01/28/22/332012822.db2.gz	AWSZDMAZMJWGAN-WFASDCNBSA-N	2	0	302.384	4.072	10	0		DIAERP
CC(C)[C@H](C)C[NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1	ZINC000390672063	333313054	/nfs/dbraw/zinc/31/30/54/333313054.db2.gz	OAUNNPAOTAGWOU-VOBGVNJCSA-N	2	0	300.490	4.064	10	0		DIAERP
Cc1ccc(-c2cc(NCC[NH+](C)C)c3ccccc3[nH+]2)cc1	ZINC000006522786	181348749	/nfs/dbraw/zinc/34/87/49/181348749.db2.gz	DEUWWPYHIOKTRQ-UHFFFAOYSA-N	2	0	305.425	4.184	10	0		DIAERP
CC(C)(C)[C@@H]([NH3+])CC[NH+](Cc1ccccc1)Cc1ccccc1	ZINC000058058403	184071928	/nfs/dbraw/zinc/07/19/28/184071928.db2.gz	SDTKQUVPYSGNDA-FQEVSTJZSA-N	2	0	310.485	4.452	10	0		DIAERP
C[NH2+]CCC1CC[NH+](Cc2sc3ccccc3c2Cl)CC1	ZINC000070189939	340989671	/nfs/dbraw/zinc/98/96/71/340989671.db2.gz	QWKHKFOJOWAEOT-UHFFFAOYSA-N	2	0	322.905	4.376	10	0		DIAERP
CC(C)C(C)(C)C[NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1	ZINC000437077636	338299602	/nfs/dbraw/zinc/29/96/02/338299602.db2.gz	OYIGDEUKIVEJFP-IHWFROFDSA-N	2	0	314.517	4.454	10	0		DIAERP
CC(C)CCCCCCCCCCOCCC[NH2+]CCC[NH3+]	ZINC000005758151	181281509	/nfs/dbraw/zinc/28/15/09/181281509.db2.gz	YZGGABQGIYPLRM-UHFFFAOYSA-N	2	0	314.558	4.498	10	0		DIAERP
Cc1ccc([C@H](C)[NH2+]C/C=C/C[NH2+][C@@H](C)c2ccc(C)o2)o1	ZINC000182572273	525914839	/nfs/dbraw/zinc/91/48/39/525914839.db2.gz	AZVDAIFRFAFHIS-DKLOGILVSA-N	2	0	302.418	4.047	10	0		DIAERP
Cc1[nH+]c2ccccc2c(N2CCC([N@H+]3CCC[C@@H]3C)CC2)c1C	ZINC000302059525	336346063	/nfs/dbraw/zinc/34/60/63/336346063.db2.gz	BXEMOUPYKAGJTJ-HNNXBMFYSA-N	2	0	323.484	4.305	10	0		DIAERP
CCc1nccn1[C@H]1CCC[N@H+](Cc2coc3ccccc23)C1	ZINC000122860287	337027311	/nfs/dbraw/zinc/02/73/11/337027311.db2.gz	AKAONTIBSDASSR-INIZCTEOSA-N	2	0	309.413	4.029	10	0		DIAERP
CC[C@H]([NH2+][C@@H]1CCN(Cc2ccccn2)C[C@H]1C)c1ccccc1	ZINC000247076447	1046824328	/nfs/dbraw/zinc/82/43/28/1046824328.db2.gz	QOUHYJCIOMBMSE-JRGCBEDISA-N	2	0	323.484	4.033	10	0		DIAERP
C[NH2+]CCC1CC[NH+]([C@@H](C)c2ccc(Cl)cc2Cl)CC1	ZINC000070189024	334728693	/nfs/dbraw/zinc/72/86/93/334728693.db2.gz	YVMNYAVWAHCISW-LBPRGKRZSA-N	2	0	315.288	4.376	10	0		DIAERP
CC[NH2+]CC1CC[NH+]([C@H](C)c2ccc(Cl)c(Cl)c2)CC1	ZINC000129875240	340987819	/nfs/dbraw/zinc/98/78/19/340987819.db2.gz	HGQXCNCRBBXKPY-GFCCVEGCSA-N	2	0	315.288	4.376	10	0		DIAERP
C[NH2+]CCC1CC[NH+]([C@H](C)c2ccc(Cl)c(Cl)c2)CC1	ZINC000070188841	334728682	/nfs/dbraw/zinc/72/86/82/334728682.db2.gz	XBZSFFQHWLNLPY-GFCCVEGCSA-N	2	0	315.288	4.376	10	0		DIAERP
Cc1ccccc1[C@H]([NH2+]CC1CC[NH+](C)CC1)c1ccccc1	ZINC000175172756	332877064	/nfs/dbraw/zinc/87/70/64/332877064.db2.gz	YJKFZVLJCJPNRT-OAQYLSRUSA-N	2	0	308.469	4.016	10	0		DIAERP
CC(C)(C)c1ccc(C[NH+]2CCC([C@H]3CCC[NH2+]3)CC2)s1	ZINC000166171330	339053105	/nfs/dbraw/zinc/05/31/05/339053105.db2.gz	DQCHQQWSLWELQP-MRXNPFEDSA-N	2	0	306.519	4.010	10	0		DIAERP
CC[C@H]([NH2+][C@H]1CCN(Cc2ccccn2)C[C@H]1C)c1ccccc1	ZINC000247077952	1046825279	/nfs/dbraw/zinc/82/52/79/1046825279.db2.gz	QOUHYJCIOMBMSE-QMMLZNLJSA-N	2	0	323.484	4.033	10	0		DIAERP
Nc1[nH+]c2cc(C[NH+]3CCCCC3)ccc2n1C1CCCCC1	ZINC000079062381	185152228	/nfs/dbraw/zinc/15/22/28/185152228.db2.gz	MWAXQRIPOXKQAZ-UHFFFAOYSA-N	2	0	312.461	4.110	10	0		DIAERP
CC(C)[C@H]([NH3+])CC[N@H+](C)[C@@H](C)c1ccc(C(F)(F)F)cc1	ZINC000128510688	332012764	/nfs/dbraw/zinc/01/27/64/332012764.db2.gz	AWSZDMAZMJWGAN-SWLSCSKDSA-N	2	0	302.384	4.072	10	0		DIAERP
Cc1cccc2c(NCc3ccc(C[NH+](C)C)c(F)c3)cc[nH+]c12	ZINC000301866712	336335047	/nfs/dbraw/zinc/33/50/47/336335047.db2.gz	HHWPJNHPASEQOV-UHFFFAOYSA-N	2	0	323.415	4.356	10	0		DIAERP
CC(C)[C@@H](C)C[NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1	ZINC000390672060	333313140	/nfs/dbraw/zinc/31/31/40/333313140.db2.gz	OAUNNPAOTAGWOU-OHSMVPPVSA-N	2	0	300.490	4.064	10	0		DIAERP
c1coc([C@@H]2CCCN2CCC[N@@H+]2CCC[C@H]2c2ccco2)c1	ZINC000246993095	341359667	/nfs/dbraw/zinc/35/96/67/341359667.db2.gz	MRZVRQIGWXXONB-IRXDYDNUSA-N	2	0	314.429	4.237	10	0		DIAERP
CCCC[C@H]1C[NH2+]CCC12CC[NH+](Cc1ccccc1)CC2	ZINC000095937838	193451318	/nfs/dbraw/zinc/45/13/18/193451318.db2.gz	PYVBTCZZTHEMRM-IBGZPJMESA-N	2	0	300.490	4.069	10	0		DIAERP
[NH3+][C@@H]1CCC[C@@H]2C[N@H+](Cc3sc4ccccc4c3Cl)C[C@H]21	ZINC000228472820	333385848	/nfs/dbraw/zinc/38/58/48/333385848.db2.gz	IGNQYYLYNXFGPH-MRVWCRGKSA-N	2	0	320.889	4.114	10	0		DIAERP