smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@@H+]3C3CCOCC3)n2)c1	ZINC000015674863	206315941	/nfs/dbraw/zinc/31/59/41/206315941.db2.gz	XMNWIZLXMWGDDY-CABCVRRESA-N	1	0	360.370	1.932	40	5	biogenic,in-vitro	FDBBRO
C[NH+](C)CCCn1ccc2nc3ccn(-c4cc[nH]n4)c(=O)c3cc2c1=O	ZINC000040399057	205069185	/nfs/dbraw/zinc/06/91/85/205069185.db2.gz	ZNYOXAVIHDQCSU-UHFFFAOYSA-N	1	0	364.409	1.375	40	5		FDBBRO
C[NH+](C)CCNc1nc(Nc2ccc(F)c([N+](=O)[O-])c2)cc(C2CC2)n1	ZINC000329066613	571326660	/nfs/dbraw/zinc/32/66/60/571326660.db2.gz	YCGMHEKIMDNPEF-UHFFFAOYSA-N	1	0	360.393	1.962	40	5		FDBBRO
CCCCOC(=O)c1cc([N+](=O)[O-])c(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000059489747	522338700	/nfs/dbraw/zinc/33/87/00/522338700.db2.gz	OMTLNIMPBROJDW-UHFFFAOYSA-N	1	0	352.347	1.870	40	5		FDBBRO
CC[NH+](CC)CCOC(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000104339567	525407367	/nfs/dbraw/zinc/40/73/67/525407367.db2.gz	OHQDSPYQGAWYID-UHFFFAOYSA-N	1	0	356.291	1.910	40	5		FDBBRO
C[N@+]12CCCC[C@H]1[C@H](COC(=O)CCN1C(=O)CCCC1=O)CCC2	ZINC000585162699	551575909	/nfs/dbraw/zinc/57/59/09/551575909.db2.gz	MXTICUPLUWLWFN-CKJXQJPGSA-N	1	0	351.467	1.868	40	5		FDBBRO
CC(=O)OC[C@@H](C(=O)OC1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)[N+]2(C)C)c1ccccc1	ZINC000005857275	207119402	/nfs/dbraw/zinc/11/94/02/207119402.db2.gz	CYAJKSQIXDGAIM-XBUDERJYSA-N	1	0	360.430	1.634	40	5		FDBBRO
CCOC(=O)C1CC[NH+](C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1	ZINC000006891697	207176138	/nfs/dbraw/zinc/17/61/38/207176138.db2.gz	BPEICFQIUUMNLD-AWEZNQCLSA-N	1	0	352.387	1.610	40	5		FDBBRO
O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccccc3)CC2)c2c1no[n+]2[O-]	ZINC000061860584	136132659	/nfs/dbraw/zinc/13/26/59/136132659.db2.gz	HXSYYCOFWSTFAE-UHFFFAOYSA-N	1	0	355.354	1.692	40	5		FDBBRO
COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCC(N)=O	ZINC000007274987	263349672	/nfs/dbraw/zinc/34/96/72/263349672.db2.gz	LQRSZYXHHXQQAL-UHFFFAOYSA-N	1	0	374.397	1.669	40	5		FDBBRO
Cc1nonc1OCC[NH2+]CCNc1ccc([N+](=O)[O-])c2cccnc12	ZINC000005361166	518343402	/nfs/dbraw/zinc/34/34/02/518343402.db2.gz	MNLUCPGZFQUGOZ-UHFFFAOYSA-N	1	0	358.358	1.915	40	5		FDBBRO
CC(=O)OC[C@H](C(=O)OC1C[C@@H]2[C@@H]3O[C@@H]3[C@H](C1)[N+]2(C)C)c1ccccc1	ZINC000005857157	210644377	/nfs/dbraw/zinc/64/43/77/210644377.db2.gz	CYAJKSQIXDGAIM-UAKVAPNWSA-N	1	0	360.430	1.634	40	5		FDBBRO
C[NH+](C)CCNc1nc(Nc2ccc(F)cc2[N+](=O)[O-])cc(C2CC2)n1	ZINC000328992491	210129711	/nfs/dbraw/zinc/12/97/11/210129711.db2.gz	IVTLBJNWBLQZGP-UHFFFAOYSA-N	1	0	360.393	1.962	40	5		FDBBRO
COCCn1ccc2nc3ccn(CCC[NH+](C)C)c(=O)c3cc2c1=O	ZINC000038829053	220858066	/nfs/dbraw/zinc/85/80/66/220858066.db2.gz	NYQSEXREILOIQQ-UHFFFAOYSA-N	1	0	356.426	1.310	40	5		FDBBRO
CCOC(=O)C1CC[NH+](C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1	ZINC000006891699	518391492	/nfs/dbraw/zinc/39/14/92/518391492.db2.gz	BPEICFQIUUMNLD-CQSZACIVSA-N	1	0	352.387	1.610	40	5		FDBBRO
C[NH+](C)CCNc1nc(NCc2cccc([N+](=O)[O-])c2)cc(C2CC2)n1	ZINC000329035798	223130679	/nfs/dbraw/zinc/13/06/79/223130679.db2.gz	RFJBYYCSMKSNPV-UHFFFAOYSA-N	1	0	356.430	1.692	40	5		FDBBRO
C[N+]1(C[C@@H](O)COCCOC23CC4CC(CC(C4)C2)C3)CCOCC1	ZINC000226072461	206119547	/nfs/dbraw/zinc/11/95/47/206119547.db2.gz	FRRWUFVPHXLPKE-WFRNDULYSA-N	1	0	354.511	1.826	40	5		FDBBRO
C/C=C1\C[N+]2(C)[C@H]3C[C@@]45c6ccccc6N[C@@H]4[C@@H]2C[C@@H]1[C@@]3(C(=O)OC)[C@H]5O	ZINC000035585662	519610085	/nfs/dbraw/zinc/61/00/85/519610085.db2.gz	CZPDTQCCDJQAJE-DRIVOLBVSA-N	1	0	367.469	1.820	40	5		FDBBRO
CCOC(=O)C1CC[NH+](C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	ZINC000006891696	204280724	/nfs/dbraw/zinc/28/07/24/204280724.db2.gz	PANZCADXQFMMJU-HNNXBMFYSA-N	1	0	352.387	1.610	40	5		FDBBRO
O=c1c2ccccc2cnn1-c1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-]	ZINC000010012470	518523573	/nfs/dbraw/zinc/52/35/73/518523573.db2.gz	HRNTVNINKKSYRS-UHFFFAOYSA-N	1	0	351.366	1.704	40	5		FDBBRO
C[NH+]1CCN(CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)CC1	ZINC000408718502	570573661	/nfs/dbraw/zinc/57/36/61/570573661.db2.gz	RUJJBJJBOBKTRS-GXDHUFHOSA-N	1	0	362.411	1.836	40	5		FDBBRO
CC(=O)N1CCOC[C@]2(CC[C@H](C[NH2+]Cc3cccc([N+](=O)[O-])c3)O2)C1	ZINC000306135288	571349514	/nfs/dbraw/zinc/34/95/14/571349514.db2.gz	OMMZUVSJWDDZIM-MSOLQXFVSA-N	1	0	363.414	1.481	40	5		FDBBRO
C[N@+]12CCCC[C@@H]1[C@H](COC(=O)CCN1C(=O)CCCC1=O)CCC2	ZINC000585162700	551575966	/nfs/dbraw/zinc/57/59/66/551575966.db2.gz	MXTICUPLUWLWFN-GCKMJXCFSA-N	1	0	351.467	1.868	40	5		FDBBRO
Nc1nonc1OCC[NH2+]CCNc1ccc([N+](=O)[O-])c2cccnc12	ZINC000016431480	518757168	/nfs/dbraw/zinc/75/71/68/518757168.db2.gz	GLMOMQRDHIMEQX-UHFFFAOYSA-N	1	0	359.346	1.189	40	5		FDBBRO
CN(C)S(=O)(=O)c1ccc(C(=O)NCC[N+]2(C)CCCCCC2)o1	ZINC000000910019	209381795	/nfs/dbraw/zinc/38/17/95/209381795.db2.gz	BPVQXVFBVWADRC-UHFFFAOYSA-O	1	0	358.484	1.280	40	5		FDBBRO
C[N@@+]1(CC2CC2)CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)CCC(=O)[C@@H]3O5	ZINC000252286782	571130865	/nfs/dbraw/zinc/13/08/65/571130865.db2.gz	JVLBPIPGETUEET-RESYIPQXSA-O	1	0	356.442	1.670	40	5		FDBBRO
C[N@+]1(CC2CC2)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000261506651	210007591	/nfs/dbraw/zinc/00/75/91/210007591.db2.gz	QVVOZYKELHAIPX-IGDPVYPXSA-N	1	0	358.458	1.843	40	5	investigational	FDBBRO
C[NH+](C)CCNc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(C2CC2)n1	ZINC000328976847	571326530	/nfs/dbraw/zinc/32/65/30/571326530.db2.gz	FQJSGDFPFIPXAK-UHFFFAOYSA-N	1	0	356.430	1.692	40	5		FDBBRO
C[N@+]12CCCC[C@H]1[C@@H](COC(=O)CCN1C(=O)CCCC1=O)CCC2	ZINC000585162701	551576180	/nfs/dbraw/zinc/57/61/80/551576180.db2.gz	MXTICUPLUWLWFN-VWKPWSFCSA-N	1	0	351.467	1.868	40	5		FDBBRO
C[N+]1(C[C@H](O)COCCOC23CC4CC(CC(C4)C2)C3)CCOCC1	ZINC000226072473	222882006	/nfs/dbraw/zinc/88/20/06/222882006.db2.gz	FRRWUFVPHXLPKE-NRFBVMONSA-N	1	0	354.511	1.826	40	5		FDBBRO
CCOC(=O)C1CC[NH+](C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	ZINC000006891698	518392082	/nfs/dbraw/zinc/39/20/82/518392082.db2.gz	PANZCADXQFMMJU-OAHLLOKOSA-N	1	0	352.387	1.610	40	5		FDBBRO
CC(C)(C)OC(=O)N1CCN(C(=[NH2+])Nc2ccc([N+](=O)[O-])cn2)CC1	ZINC000225239891	537544631	/nfs/dbraw/zinc/54/46/31/537544631.db2.gz	DTDLXLVVNIHXHD-UHFFFAOYSA-N	1	0	350.379	1.889	40	5		FDBBRO
COc1ccc(Nc2cc(C3CC3)nc(NCC[NH+](C)C)n2)c([N+](=O)[O-])c1	ZINC000328998617	571326541	/nfs/dbraw/zinc/32/65/41/571326541.db2.gz	JTOUWLCVJPWVKS-UHFFFAOYSA-N	1	0	372.429	1.832	40	5		FDBBRO
Brc1c(C[N+]23CN4CN(CN(C4)C2)C3)nc2sccn12	ZINC000026511996	220515479	/nfs/dbraw/zinc/51/54/79/220515479.db2.gz	DCZMKVVXKCSLAR-UHFFFAOYSA-N	1	0	356.273	1.167	40	5		FDBBRO
COc1nonc1OCC[NH2+]CCNc1ccc([N+](=O)[O-])c2cccnc12	ZINC000027499879	263389561	/nfs/dbraw/zinc/38/95/61/263389561.db2.gz	FWAHFLDJAKZPFR-UHFFFAOYSA-N	1	0	374.357	1.615	40	5		FDBBRO
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](C[C@H](O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000033935500	519591894	/nfs/dbraw/zinc/59/18/94/519591894.db2.gz	XDDIETTXSKTQLA-JOQOYGCGSA-N	1	0	355.394	1.909	40	5		FDBBRO
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](C[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000169480261	525625352	/nfs/dbraw/zinc/62/53/52/525625352.db2.gz	XDDIETTXSKTQLA-JCKWVBRZSA-N	1	0	355.394	1.909	40	5		FDBBRO
C[N@+]1(CC2CC2)CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@]2(O)CCC(=O)[C@@H]3O5	ZINC000252286780	571130848	/nfs/dbraw/zinc/13/08/48/571130848.db2.gz	JVLBPIPGETUEET-MSOXQGRFSA-O	1	0	356.442	1.670	40	5		FDBBRO
Cc1ccc(N2C(=O)C[C@H](N3CCCC[C@H]3CCO)C2=O)cc1[N+](=O)[O-]	ZINC000250927541	571271617	/nfs/dbraw/zinc/27/16/17/571271617.db2.gz	XGBDYBVRNXTPPD-BBRMVZONSA-N	1	0	361.398	1.772	40	5		FDBBRO
Cc1ccc(N2C(=O)C[C@@H](N3CCCC[C@H]3CCO)C2=O)cc1[N+](=O)[O-]	ZINC000250927544	571271649	/nfs/dbraw/zinc/27/16/49/571271649.db2.gz	XGBDYBVRNXTPPD-XJKSGUPXSA-N	1	0	361.398	1.772	40	5		FDBBRO
Cc1nonc1OCC[NH2+]CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000045206856	522053856	/nfs/dbraw/zinc/05/38/56/522053856.db2.gz	FSDFJTWHKHACGG-UHFFFAOYSA-N	1	0	352.307	1.275	40	5		FDBBRO
C[N@@+]1(CC2CC2)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000261506650	223075871	/nfs/dbraw/zinc/07/58/71/223075871.db2.gz	QVVOZYKELHAIPX-FRNBUXIHSA-N	1	0	358.458	1.843	40	5	investigational	FDBBRO
C[NH+](C)CCNc1nc(NCc2ccccc2[N+](=O)[O-])cc(C2CC2)n1	ZINC000328967968	223127121	/nfs/dbraw/zinc/12/71/21/223127121.db2.gz	CWQPYSNGFOUENR-UHFFFAOYSA-N	1	0	356.430	1.692	40	5		FDBBRO
C[N@+]12CCCC[C@@H]1[C@@H](COC(=O)CCN1C(=O)CCCC1=O)CCC2	ZINC000585162702	551576114	/nfs/dbraw/zinc/57/61/14/551576114.db2.gz	MXTICUPLUWLWFN-WHSLLNHNSA-N	1	0	351.467	1.868	40	5		FDBBRO
C[NH+]1CCN(CCCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)CC1	ZINC000013672992	220082067	/nfs/dbraw/zinc/08/20/67/220082067.db2.gz	KFMYJUUWGNKLRZ-UHFFFAOYSA-N	1	0	366.487	1.582	40	5		FDBBRO
COCCCn1ccc2nc3ccn(CCC[NH+](C)C)c(=O)c3cc2c1=O	ZINC000038829051	220857767	/nfs/dbraw/zinc/85/77/67/220857767.db2.gz	WSCFWKFVHUFEAO-UHFFFAOYSA-N	1	0	370.453	1.700	40	5		FDBBRO