smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c2c(cc3c1[C@H]([C@H]1OC(=O)c4c1c([N+](=O)[O-])c(OC)c(OC)c4[N+](=O)[O-])[N@@H+](C)CC3)OCO2	ZINC000004805047	552487587	/nfs/dbraw/zinc/48/75/87/552487587.db2.gz	GKBIQXFRLNCSPW-KDOFPFPSSA-N	1	1	503.420	2.698	40	5		KFBBMO
COc1c2c(cc3c1[C@H]([C@H]1OC(=O)c4c1c([N+](=O)[O-])c(OC)c(OC)c4[N+](=O)[O-])[N@H+](C)CC3)OCO2	ZINC000004805047	552487585	/nfs/dbraw/zinc/48/75/85/552487585.db2.gz	GKBIQXFRLNCSPW-KDOFPFPSSA-N	1	1	503.420	2.698	40	5		KFBBMO
COc1c2c(cc3c1[C@@H]([C@H]1OC(=O)c4c1c([N+](=O)[O-])c(OC)c(OC)c4[N+](=O)[O-])[N@@H+](C)CC3)OCO2	ZINC000004805048	552487537	/nfs/dbraw/zinc/48/75/37/552487537.db2.gz	GKBIQXFRLNCSPW-KSSFIOAISA-N	1	1	503.420	2.698	40	5		KFBBMO
COc1c2c(cc3c1[C@@H]([C@H]1OC(=O)c4c1c([N+](=O)[O-])c(OC)c(OC)c4[N+](=O)[O-])[N@H+](C)CC3)OCO2	ZINC000004805048	552487535	/nfs/dbraw/zinc/48/75/35/552487535.db2.gz	GKBIQXFRLNCSPW-KSSFIOAISA-N	1	1	503.420	2.698	40	5		KFBBMO
Cc1ccc(C(=O)OCC[NH+]2CCCC2)c2nc3c(C(=O)OCCN4CCCC4)c(N)c(=O)c(C)c-3oc12	ZINC000005179273	552494147	/nfs/dbraw/zinc/49/41/47/552494147.db2.gz	UDBHSEJKQGDDEZ-UHFFFAOYSA-N	1	1	522.602	2.997	40	5		KFBBMO
Cc1ccc(C(=O)NCC[NH+]2CCCCC2)c2nc3c(C(=O)NCCN4CCCCC4)c(N)c(=O)c(C)c-3oc12	ZINC000005179276	552494189	/nfs/dbraw/zinc/49/41/89/552494189.db2.gz	PCUREEZSFDYAGX-UHFFFAOYSA-N	1	1	548.688	2.923	40	5		KFBBMO
CC[NH+]1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1	ZINC000019855848	553624771	/nfs/dbraw/zinc/62/47/71/553624771.db2.gz	SFZXMAUDISGHLX-UHFFFAOYSA-N	1	1	511.000	2.925	40	5		KFBBMO
C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2Cl)CC1	ZINC000022843778	553759544	/nfs/dbraw/zinc/75/95/44/553759544.db2.gz	PMSFDONIGHRCRI-UHFFFAOYSA-N	1	1	519.027	2.963	40	5		KFBBMO
C[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2Cl)CC1	ZINC000059331814	554391631	/nfs/dbraw/zinc/39/16/31/554391631.db2.gz	OGEQKSGUVYWTPY-UHFFFAOYSA-N	1	1	519.027	2.963	40	5		KFBBMO
COc1ccc2c3nccc4c5cc(OCC(=O)NCCC[NH+]6CCOCC6)ccc5n(c43)c(=O)c2c1OC	ZINC000070708266	553632578	/nfs/dbraw/zinc/63/25/78/553632578.db2.gz	OBGRLFMDURTZRO-UHFFFAOYSA-N	1	1	530.581	2.826	40	5	biogenic	KFBBMO
COc1ccc(Cl)cc1N(CC(=O)NCCC[NH+]1CCN(C)CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000113631994	571441858	/nfs/dbraw/zinc/44/18/58/571441858.db2.gz	CGSHINIQRKBRRG-UHFFFAOYSA-N	1	1	554.069	2.514	40	5		KFBBMO
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1	ZINC000150339468	571457465	/nfs/dbraw/zinc/45/74/65/571457465.db2.gz	TYHYOKXXWSTGKG-AWCRTANDSA-N	1	1	642.669	2.783	40	5		KFBBMO
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCOCC2)cc1	ZINC000224544644	571571057	/nfs/dbraw/zinc/57/10/57/571571057.db2.gz	FQOVQBPCSKBKKA-UHFFFAOYSA-N	1	1	524.599	2.939	40	5		KFBBMO
O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccc(C[NH+]2CCOCC2)cc1	ZINC000224544712	571570988	/nfs/dbraw/zinc/57/09/88/571570988.db2.gz	UBAJHDCANVZWNL-UHFFFAOYSA-N	1	1	524.599	2.939	40	5		KFBBMO
CC[C@@H](C(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	ZINC000224581106	571579825	/nfs/dbraw/zinc/57/98/25/571579825.db2.gz	MFXDWOSKOBENCG-QFIPXVFZSA-N	1	1	504.609	2.596	40	5		KFBBMO
CC[C@H](C(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	ZINC000224581159	571579780	/nfs/dbraw/zinc/57/97/80/571579780.db2.gz	MFXDWOSKOBENCG-JOCHJYFZSA-N	1	1	504.609	2.596	40	5		KFBBMO
Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1)S(C)(=O)=O	ZINC000224582535	571580100	/nfs/dbraw/zinc/58/01/00/571580100.db2.gz	VGOHYXGWNBNVAW-UHFFFAOYSA-N	1	1	504.609	2.598	40	5		KFBBMO
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1cccc(C[NH+]2CCOCC2)c1	ZINC000224710496	571607906	/nfs/dbraw/zinc/60/79/06/571607906.db2.gz	FNDZEPFFUUPBBH-UHFFFAOYSA-N	1	1	524.599	2.939	40	5		KFBBMO
O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1cccc(C[NH+]2CCOCC2)c1	ZINC000224710561	571608003	/nfs/dbraw/zinc/60/80/03/571608003.db2.gz	CVQINOQXNJVFRQ-UHFFFAOYSA-N	1	1	524.599	2.939	40	5		KFBBMO
CC[C@@H](C(=O)NCc1cccc(C[NH+]2CCOCC2)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	ZINC000224748001	571613530	/nfs/dbraw/zinc/61/35/30/571613530.db2.gz	GPVUCHNJAQNCIU-QFIPXVFZSA-N	1	1	504.609	2.596	40	5		KFBBMO
CC[C@H](C(=O)NCc1cccc(C[NH+]2CCOCC2)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O	ZINC000224748036	571613512	/nfs/dbraw/zinc/61/35/12/571613512.db2.gz	GPVUCHNJAQNCIU-JOCHJYFZSA-N	1	1	504.609	2.596	40	5		KFBBMO
Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1cccc(C[NH+]2CCOCC2)c1)S(C)(=O)=O	ZINC000224749329	571613675	/nfs/dbraw/zinc/61/36/75/571613675.db2.gz	HVGXIZNMMSZWMZ-UHFFFAOYSA-N	1	1	504.609	2.598	40	5		KFBBMO
COc1ccc(Cl)cc1N(CC(=O)NCCC[NH+]1CCOCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000408630276	572286022	/nfs/dbraw/zinc/28/60/22/572286022.db2.gz	QXDUOQSUUGJMCV-UHFFFAOYSA-N	1	1	541.026	2.599	40	5		KFBBMO