smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c2c3ccccc3nc-2n(C)c2ccc(NC(=O)CNC(=O)C[NH3+])cc12	ZINC000169309434	205826909	/nfs/dbraw/zinc/82/69/09/205826909.db2.gz	ZJWURGCNMQYMNP-UHFFFAOYSA-N	1	0	375.432	2.153	1	5		GEBFRO
Cc1c2c(cc3c1ccnc3C(=O)NCC[NH2+]CCO)c1cc(O)ccc1n2C	ZINC000026488602	221642163	/nfs/dbraw/zinc/64/21/63/221642163.db2.gz	YZXYCGSCNKUVML-UHFFFAOYSA-N	1	0	392.459	2.205	1	5		GEBFRO
CC(C)=CC[N+]12CCO[C@]13[C@@H]1OC(=O)[C@@H]([C@@H]1C(C)C)[C@]1(O)CC[C@H](C2)[C@@]13C	ZINC000095912460	291113981	/nfs/dbraw/zinc/11/39/81/291113981.db2.gz	ZQVOAFBZANSPGI-YXCPSXIDSA-N	1	0	376.517	2.484	1	5	biogenic,in-vitro	GEBFRO
C[N+]1(C)[C@@H]2C[C@H](OC(=O)C(O)(c3ccccc3)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000103242104	717146600	/nfs/dbraw/zinc/14/66/00/717146600.db2.gz	YEKNPVHRXRJUMA-CZLMFIFXSA-N	1	0	380.464	2.223	1	5		GEBFRO
Cn1c(=O)cc(OCc2cn(CC[N+]3(C)CCCCC3)nn2)c2ccccc21	ZINC000089468974	717137768	/nfs/dbraw/zinc/13/77/68/717137768.db2.gz	RKSSIFKKHFJSOU-UHFFFAOYSA-N	1	0	382.488	2.340	1	5		GEBFRO
O=c1cc(OCc2cnnn2CC[N+]23CCC(CC2)CC3)c2ccccc2[nH]1	ZINC000087612818	717137838	/nfs/dbraw/zinc/13/78/38/717137838.db2.gz	RFENFBHFUXZMLC-UHFFFAOYSA-O	1	0	380.472	2.329	1	5		GEBFRO
O=C([C@@H]1C[C@H](N2CCC(c3ccc([N+](=O)[O-])cc3)CC2)C[NH2+]1)N1CCSC1	ZINC000028889082	207351593	/nfs/dbraw/zinc/35/15/93/207351593.db2.gz	JJZYTZXFCCJKMT-ROUUACIJSA-N	1	0	390.509	2.038	1	5		GEBFRO
CC[N+]1(CC)CCN(CCOc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)CC1	ZINC000118733540	717150262	/nfs/dbraw/zinc/15/02/62/717150262.db2.gz	TUKTWISORACARK-UHFFFAOYSA-O	1	0	385.532	2.437	1	5		GEBFRO
COc1ccc2c(c1OC)C(=O)N[C@@]21Cc2cc3c(cc2CC[N+]1(C)C)OCO3	ZINC000013431178	717107745	/nfs/dbraw/zinc/10/77/45/717107745.db2.gz	GEADILIZKNJCNO-JOCHJYFZSA-O	1	0	397.451	2.204	1	5		GEBFRO
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC([NH3+])CC3)c21	ZINC000012355088	206889001	/nfs/dbraw/zinc/88/90/01/206889001.db2.gz	GVZIXNLACUFDEL-BENRWUELSA-N	1	0	383.408	2.352	1	5		GEBFRO
O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1CC[NH+]1CCCC1	ZINC000028229948	207338409	/nfs/dbraw/zinc/33/84/09/207338409.db2.gz	AWQVHRBKOZDBCO-UHFFFAOYSA-N	1	0	384.348	2.348	1	5		GEBFRO
C[N+]1(CCCS(=O)(=O)Cc2ccc(Br)cc2)CCOCC1	ZINC000103249161	717146548	/nfs/dbraw/zinc/14/65/48/717146548.db2.gz	RIRQRKUKKSPUKY-UHFFFAOYSA-N	1	0	377.324	2.231	1	5		GEBFRO
Cc1c2[nH]c3ccccc3c2c(C)c2c[n+]([C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)ccc12	ZINC000095556210	211277015	/nfs/dbraw/zinc/27/70/15/211277015.db2.gz	SDAMGAWEXLSWRY-MCJRTORMSA-O	1	0	393.463	2.379	1	5		GEBFRO
C[NH+](C)CCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cccnc1-2	ZINC000072123324	211072099	/nfs/dbraw/zinc/07/20/99/211072099.db2.gz	YUWWQNSJNFKKON-UHFFFAOYSA-N	1	0	378.388	2.468	1	5		GEBFRO
Cc1c2[nH]c3ccccc3c2c(C)c2c[n+]([C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)ccc12	ZINC000095564724	211276623	/nfs/dbraw/zinc/27/66/23/211276623.db2.gz	SDAMGAWEXLSWRY-IWTLBTPYSA-O	1	0	393.463	2.379	1	5		GEBFRO
COc1cc2c3cnc4cc5c(cc4c3n(CC[NH3+])c(=O)c2cc1OC)OCO5	ZINC000006718459	518141630	/nfs/dbraw/zinc/14/16/30/518141630.db2.gz	QOVVSZDKEQNEBI-UHFFFAOYSA-N	1	0	393.399	2.408	1	5		GEBFRO
C[N+]1(C)CC[C@H](Oc2ccccc2-c2cc(C(N)=O)c(NC(N)=O)s2)C1	ZINC000096932951	717141326	/nfs/dbraw/zinc/14/13/26/717141326.db2.gz	ULTDOZRLXLILGZ-NSHDSACASA-O	1	0	375.474	2.232	1	5		GEBFRO
O=C1C[C@H]2OCC=C3C[N@@H+]4CC[C@]56c7cc([N+](=O)[O-])ccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	ZINC000013153769	221262649	/nfs/dbraw/zinc/26/26/49/221262649.db2.gz	PUIXISQSCVEHKU-KRCNFQFXSA-N	1	0	379.416	2.001	1	5		GEBFRO
Cn1c(=O)cc(OCc2cn(CC[N+]34CCC(CC3)CC4)nn2)c2ccccc21	ZINC000089468977	717137735	/nfs/dbraw/zinc/13/77/35/717137735.db2.gz	DTJWUDZVQIHPNO-UHFFFAOYSA-N	1	0	394.499	2.340	1	5		GEBFRO
Cn1c(=O)cc(OCc2cnnn2CCC[N+]2(C)CCCC2)c2ccccc21	ZINC000087612820	717137828	/nfs/dbraw/zinc/13/78/28/717137828.db2.gz	KKLXBYQXIXRKET-UHFFFAOYSA-N	1	0	382.488	2.340	1	5		GEBFRO
C[N+]1(C)CC[C@@H](Oc2ccccc2-c2cc(C(N)=O)c(NC(N)=O)s2)C1	ZINC000096932952	717141470	/nfs/dbraw/zinc/14/14/70/717141470.db2.gz	ULTDOZRLXLILGZ-LLVKDONJSA-O	1	0	375.474	2.232	1	5		GEBFRO
NC(=[NH2+])c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1	ZINC000071295490	222180369	/nfs/dbraw/zinc/18/03/69/222180369.db2.gz	KBNJQZBESLFJTQ-UHFFFAOYSA-N	1	0	399.436	2.317	1	5		GEBFRO
Cc1c2[nH]c3ccccc3c2c(C)c2c[n+]([C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)ccc12	ZINC000095564725	222356453	/nfs/dbraw/zinc/35/64/53/222356453.db2.gz	SDAMGAWEXLSWRY-GOCARELFSA-O	1	0	393.463	2.379	1	5		GEBFRO
Cn1c(=O)cc(OCc2cn(CCC[N+]3(C)CCCC3)nn2)c2ccccc21	ZINC000089468980	717137690	/nfs/dbraw/zinc/13/76/90/717137690.db2.gz	PYXSUKRQDCAOOA-UHFFFAOYSA-N	1	0	382.488	2.340	1	5		GEBFRO