smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccon4)s3)C2=O)c1	ZINC000013800352	562993995	/nfs/dbraw/zinc/99/39/95/562993995.db2.gz	UPZCVHMIYOGCHJ-AWEZNQCLSA-N	1	0	461.525	1.472	1	10		JDCFRO
Nc1nc2c(cnn2CC[NH+]2CCN(c3ccc(OCCO)cc3)CC2)c2nc(-c3ccco3)nn21	ZINC000028891925	563085164	/nfs/dbraw/zinc/08/51/64/563085164.db2.gz	MDXHGHFPTDKASR-UHFFFAOYSA-N	1	0	489.540	1.510	1	10		JDCFRO
CO[C@@H]1[C@H]([NH3+])C[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@H]1C	ZINC000040449385	563143936	/nfs/dbraw/zinc/14/39/36/563143936.db2.gz	ZULKPJPEZLVCOR-SNMDBMRCSA-N	1	0	499.516	1.078	1	10		JDCFRO
CNC(=[NH2+])N[C@@H](CC(C)=CC[C@@]12O[C@]1(C(=O)OC)C(=O)c1ccccc1C2=O)c1ccnc(N)c1	ZINC000085592705	291457105	/nfs/dbraw/zinc/45/71/05/291457105.db2.gz	IFJKWQWZHJPTSA-CEBGVADLSA-N	1	0	477.521	1.935	1	10	biogenic,in-vitro	JDCFRO
COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4cc(C(N)=[NH2+])ccc4O)C3=O)cc2c1	ZINC000003985467	562931507	/nfs/dbraw/zinc/93/15/07/562931507.db2.gz	WYPLWOJSDQFHPG-FQEVSTJZSA-N	1	0	468.535	1.917	1	10		JDCFRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC(=O)CC[NH3+]	ZINC000005351504	562933910	/nfs/dbraw/zinc/93/39/10/562933910.db2.gz	FWLNOSFASRNSHR-BSEYFRJRSA-N	1	0	469.446	1.081	1	10		JDCFRO
C[C@@H]1C[C@@H]([NH3+])C[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1	ZINC000026401969	563027549	/nfs/dbraw/zinc/02/75/49/563027549.db2.gz	OZMMQKBQOXUEIA-QJNUEAFASA-N	1	0	469.490	1.453	1	10		JDCFRO
O=C(N[C@H]1C[NH2+]C[C@H]1OC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(O)cc1	ZINC000026579679	563031284	/nfs/dbraw/zinc/03/12/84/563031284.db2.gz	ZFYPVGIWALRXOH-FXAWDEMLSA-N	1	0	488.452	1.506	1	10		JDCFRO
COc1cc2c3c(n(CCC[NH+](CCO)CCO)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	ZINC000027647152	563048456	/nfs/dbraw/zinc/04/84/56/563048456.db2.gz	TZBZOIYAGFOESZ-UHFFFAOYSA-N	1	0	496.516	1.636	1	10		JDCFRO
C[C@@H]1C[C@@H]([NH3+])C[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1	ZINC000040449379	563143889	/nfs/dbraw/zinc/14/38/89/563143889.db2.gz	OZMMQKBQOXUEIA-MIKJQFDLSA-N	1	0	469.490	1.453	1	10		JDCFRO
CO[C@H]1[C@@H](C)O[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H]1[NH3+]	ZINC000058558802	563207330	/nfs/dbraw/zinc/20/73/30/563207330.db2.gz	ZULKPJPEZLVCOR-QVCAYRSLSA-N	1	0	499.516	1.078	1	10		JDCFRO
C/C(CCc1cc[nH+]c(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)c1ccccc1C2=O	ZINC000085592678	560065628	/nfs/dbraw/zinc/06/56/28/560065628.db2.gz	ZPYBDTXNNRYXCL-LQHFHHBXSA-N	1	0	466.490	1.418	1	10	biogenic,in-vitro	JDCFRO
CC[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000038515823	563134956	/nfs/dbraw/zinc/13/49/56/563134956.db2.gz	JPRDSFLACQEODI-KJGYGXMTSA-N	1	0	483.517	1.841	1	10		JDCFRO
CC[C@@]1(C(=O)NCCN2CC[NH+](C)CC2)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	ZINC000040891561	563153012	/nfs/dbraw/zinc/15/30/12/563153012.db2.gz	BVQLNZPNPFMKJF-HHHXNRCGSA-N	1	0	487.560	1.565	1	10		JDCFRO
NC(=[NH2+])c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1	ZINC000003950795	562930753	/nfs/dbraw/zinc/93/07/53/562930753.db2.gz	MKXLWSHXRLAPHM-INIZCTEOSA-N	1	0	471.564	1.879	1	10		JDCFRO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@H]3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)cc1	ZINC000006578051	562937943	/nfs/dbraw/zinc/93/79/43/562937943.db2.gz	LCNIAVSNLNTAEV-IBGZPJMESA-N	1	0	490.630	1.148	3	10	aggregator	JDCFRO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H]3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)cc1	ZINC000006578050	562937964	/nfs/dbraw/zinc/93/79/64/562937964.db2.gz	LCNIAVSNLNTAEV-LJQANCHMSA-N	1	0	490.630	1.148	3	10	aggregator	JDCFRO
CS(=O)(=O)NCc1ccc(N2CCN(C(=O)COc3ccc4[nH]cc(CC[NH3+])c4c3)CC2)cc1	ZINC000013743223	562987663	/nfs/dbraw/zinc/98/76/63/562987663.db2.gz	DVYZYMFXNRJPCO-UHFFFAOYSA-N	1	0	485.610	1.446	1	10		JDCFRO
COc1cc2c3c(n(CCC[NH2+]CCN)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	ZINC000027648286	563048428	/nfs/dbraw/zinc/04/84/28/563048428.db2.gz	YHKABDHYBIHCJT-UHFFFAOYSA-N	1	0	451.479	1.897	1	10		JDCFRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3SCC[NH3+]	ZINC000005492863	562934045	/nfs/dbraw/zinc/93/40/45/562934045.db2.gz	JGBMBPFNYABVJK-PSLXWICFSA-N	1	0	457.504	1.881	1	10		JDCFRO
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(N2CCC[N@H+](CCO)CC2)c1=O	ZINC000045336030	563190178	/nfs/dbraw/zinc/19/01/78/563190178.db2.gz	JWKNHXGJPRWPMQ-UHFFFAOYSA-N	1	0	482.585	1.793	1	10		JDCFRO
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(ccc(O)c3C[NH+]3CCN(C)CC3)nc2-1	ZINC000022442740	563016952	/nfs/dbraw/zinc/01/69/52/563016952.db2.gz	KWZZLDXIKMLRPZ-SANMLTNESA-N	1	0	476.533	1.533	1	10		JDCFRO
CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2c(ccc(O)c2C[NH2+]CCN(C)C)nc1-3	ZINC000022933900	563018687	/nfs/dbraw/zinc/01/86/87/563018687.db2.gz	SWVSYSYMEINUKK-VWLOTQADSA-N	1	0	464.522	1.436	1	10		JDCFRO
C[C@@H]1C[C@H]([NH3+])C[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1	ZINC000026401976	563027544	/nfs/dbraw/zinc/02/75/44/563027544.db2.gz	OZMMQKBQOXUEIA-DLNQBRFUSA-N	1	0	469.490	1.453	1	10		JDCFRO
C[C@@H]1O[C@@H](O[C@H]2C[C@@](C)(O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O	ZINC000026473258	563028050	/nfs/dbraw/zinc/02/80/50/563028050.db2.gz	YGHVQAYXNMXMOY-QIGZZCGOSA-N	1	0	469.490	1.451	1	10		JDCFRO
CO[C@H]1[C@@H](C)O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H]1[NH3+]	ZINC000040449383	563143917	/nfs/dbraw/zinc/14/39/17/563143917.db2.gz	ZULKPJPEZLVCOR-MJEXAHNBSA-N	1	0	499.516	1.078	1	10		JDCFRO
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCC(=O)N2CC[NH2+]CC2)c1=O	ZINC000045287232	563184219	/nfs/dbraw/zinc/18/42/19/563184219.db2.gz	OSWDEXOTYFSVPF-UHFFFAOYSA-N	1	0	481.557	1.132	1	10		JDCFRO
COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4cc(C(N)=[NH2+])ccc4O)C3=O)cc2c1	ZINC000001902825	562924082	/nfs/dbraw/zinc/92/40/82/562924082.db2.gz	WYPLWOJSDQFHPG-HXUWFJFHSA-N	1	0	468.535	1.917	1	10		JDCFRO
C[C@@H]1C[C@H]([NH3+])C[C@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)O1	ZINC000040449375	563143926	/nfs/dbraw/zinc/14/39/26/563143926.db2.gz	OZMMQKBQOXUEIA-CCEIVIBDSA-N	1	0	469.490	1.453	1	10		JDCFRO
O=C(N[C@@H]1C[NH2+]C[C@H]1OC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(O)cc1	ZINC000013474179	562966657	/nfs/dbraw/zinc/96/66/57/562966657.db2.gz	ZFYPVGIWALRXOH-YLJYHZDGSA-N	1	0	488.452	1.506	1	10		JDCFRO
O=C(N[C@@H]1C[NH2+]C[C@@H]1OC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(O)cc1	ZINC000026579677	563031282	/nfs/dbraw/zinc/03/12/82/563031282.db2.gz	ZFYPVGIWALRXOH-XLIONFOSSA-N	1	0	488.452	1.506	1	10		JDCFRO
O=C(N[C@H]1C[NH2+]C[C@@H]1OC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(O)cc1	ZINC000026579678	563031283	/nfs/dbraw/zinc/03/12/83/563031283.db2.gz	ZFYPVGIWALRXOH-PXNSSMCTSA-N	1	0	488.452	1.506	1	10		JDCFRO
C[C@@H]1O[C@@H](O[C@H]2C[C@@](C)(O)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@H]1O	ZINC000040454200	563144043	/nfs/dbraw/zinc/14/40/43/563144043.db2.gz	YGHVQAYXNMXMOY-CHTWJKPESA-N	1	0	469.490	1.451	1	10		JDCFRO